Science.gov

Sample records for isobaric vapor-liquid equilibrium

  1. A "User-Friendly" Program for Vapor-Liquid Equilibrium.

    ERIC Educational Resources Information Center

    Da Silva, Francisco A.; And Others

    1991-01-01

    Described is a computer software package suitable for teaching and research in the area of multicomponent vapor-liquid equilibrium. This program, which has a complete database, can accomplish phase-equilibrium calculations using various models and graph the results. (KR)

  2. Vapor-Liquid Equilibrium Data Bibliography, Supplement IV

    SciTech Connect

    Wichterle, I.; Linek, J.; Hala, E.

    1985-01-01

    This is the fourth supplement of the publication Vapor-Liquid Equilibrium Data Bibliography. This recent work covers the literature on systems where vapor-liquid equilibria have been measured and reported from January 1982 through to December 1984. Since the Bibliography was published in 1972 the total number of references has reached almost 8,500. Workers in the chemical industry who have to deal with problems of separation processes will find the publication particularly useful. It should help them in the development, design and rational operation of distillation equipments because it indicates where to find the necessary data.

  3. Isobaric vapor-liquid equilibria in the system methyl propanoate + n-butyl alcohol

    SciTech Connect

    Susial, P.; Ortega, J. . Lab. de Termodinamica y Fisicoquimica)

    1993-10-01

    Isobaric vapor-liquid equilibria were determined at 74.66, 101.32, and 127.99 kPa for binary mixtures containing methyl propanoate + n-butyl alcohol by using a dynamic still with vapor and liquid circulation. No azeotrope was detected. The data were found to be thermodynamically consistent according to the point to point test. Application of the group-contribution models ASOG, UNIFAC, and modified UNIFAC to the activity coefficients at the three pressures studied gives average errors of less than 10%, 11%, and 3%, respectively.

  4. Vapor-liquid equilibrium thermodynamics of N2 + CH4 - Model and Titan applications

    NASA Technical Reports Server (NTRS)

    Thompson, W. R.; Zollweg, John A.; Gabis, David H.

    1992-01-01

    A thermodynamic model is presented for vapor-liquid equilibrium in the N2 + CH4 system, which is implicated in calculations of the Titan tropospheric clouds' vapor-liquid equilibrium thermodynamics. This model imposes constraints on the consistency of experimental equilibrium data, and embodies temperature effects by encompassing enthalpy data; it readily calculates the saturation criteria, condensate composition, and latent heat for a given pressure-temperature profile of the Titan atmosphere. The N2 content of condensate is about half of that computed from Raoult's law, and about 30 percent greater than that computed from Henry's law.

  5. Isobaric vapor-liquid equilibria in the systems methyl 1,1-dimethylethyl ether + hexane and + heptane

    SciTech Connect

    Wisniak, J.; Magen, E.; Shachar, M.; Zeroni, I.; Segura, H.; Reich, R.

    1997-03-01

    The vapor-liquid equilibrium at 94 kPa has been determined for the binary systems of methyl 1,1-dimethylethyl ether (MTBE) with hexane and with heptane. Both systems deviate slightly from ideal behavior, can be described as regular solutions, and do not present an azeotrope. The activity coefficients and boiling point of the solutions were correlated with its composition by the Redlich-Kister, Wohl, Wilson, UNIQUAC, NRTL, and Wisniak-Tamir equations.

  6. Vapor-liquid equilibrium, coexistence curve, and critical locus for difluoromethane + pentafluoroethane (R-32 + R-125)

    SciTech Connect

    Higashi, Yukihiro

    1997-11-01

    The vapor-liquid equilibrium for difluoromethane + pentafluoroethane (R-32 + R-125) was measured by the static method in the temperature range between 283 K and 313 K. The vapor-liquid coexistence curve near the critical point was measured by the observation of the meniscus disappearance. The critical temperatures and critical densities of a 30 mass % R-32 and a 60 mass % R-32 mixture were determined on the basis of the saturation densities along the coexistence curve in the critical region. In addition, the critical locus for the R-32 + R-125 mixture is correlated as the function of composition.

  7. Vapor-liquid equilibrium measurements at 101. 32 kPa for binary mixtures of methyl acetate + ethanol or 1-propanol

    SciTech Connect

    Ortega, J.: Susial, P.; de Alfonso, C. )

    1990-07-01

    This paper reports on isobaric vapor-liquid equilibrium data at 101.32 {plus minus} 0.02 kPa for methyl acetate (1) + ethane (2) or + 1-propanol (2). The results are compared with those predicted by the UNIFAC and ASOG methods. The methyl acetate (1) + ethanol (2) system forms an azeotrope at 329.8 K and a molar concentration of x{sub 1} = 0.958. Both methods predict the vapor-phase compositions equally well, with overall mean errors of less than 5%.

  8. Vapor-liquid equilibrium measurements for methyl propanoate-ethanol and methyl propanoate-propan-1-ol at 101. 32 kPa

    SciTech Connect

    Susial, P.; Ortega, J. ); DeAlfonso, C.; Alonso, C. )

    1989-04-01

    Isobaric vapor-liquid equilibrium measurements on binary systems of methyl propanoate with ethanol and propan-1-ol are taken at a constant pressure of 101.32 +- 0.02 kPa. These systems exhibit significant deviations from ideality and are shown to be thermodynamically consistent. The methyl propanoate-ethanol system forms an azeotrope at x = y = 0.483 and T = 345.58{Kappa}. Experimental data are fitted to a suitable equation and are likewise compared with the values predicted by the UNIFAC and ASOG models.

  9. Thermodynamic Study of the Role of Interface Curvature on Multicomponent Vapor-Liquid Phase Equilibrium.

    PubMed

    Shardt, Nadia; Elliott, Janet A W

    2016-04-14

    The effect of interface curvature on phase equilibrium has been much more studied for single-component than multicomponent systems. We isolate the effect of curvature on multicomponent vapor-liquid equilibrium (VLE) phase envelopes and phase composition diagrams using the ideal system methanol/ethanol and the nonideal system ethanol/water as illustrative examples. An important finding is how nanoscale interface curvature shifts the azeotrope (equal volatility point) of nonideal systems. Understanding of the effect of curvature on VLE can be exploited in future nanoscale prediction and design. PMID:27028744

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

    NASA Astrophysics Data System (ADS)

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

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

  11. A new vapor-liquid equilibrium apparatus for hydrogen fluoride containing systems

    SciTech Connect

    Jongcheon Lee; Hwayong Kim; Jong Sung Lim; Jae-Duck Kim; Youn Yong Lee

    1996-12-31

    A new circulating type apparatus has been constructed to obtain reliable equilibrium PTxy data for hydrogen fluoride (HF) containing system. Equilibrium cell with Pyrex windows protected by Teflon PFA sheets to prevent the corrosion was used. Isothermal vapor-liquid equilibrium data for the 1,1-difluoroethane (HFC-152a) + HF system at 288.23 and 298.35 K were obtained, and compared with PTx measurement results. Experimental data were correlated using Lencka and Anderko equation of state for HF with the Wong-Sandler mixing rule as well as the van der Waals one fluid mixing rule. The Wong-Sandler mixing rule gives better results. 5 refs., 3 figs.

  12. Stability Limit of Water by Metastable Vapor-Liquid Equilibrium with Nanoporous Silicon Membranes.

    PubMed

    Chen, I-Tzu; Sessoms, David A; Sherman, Zachary; Choi, Eugene; Vincent, Olivier; Stroock, Abraham D

    2016-06-16

    Liquid can sustain mechanical tension as its pressure drops below the vapor-liquid coexistence line and becomes less than zero, until it reaches the stability limit-the pressure at which cavitation inevitably occurs. For liquid water, its stability limit is still a subject of debate: the results obtained by researchers using a variety of techniques show discrepancies between the values of the stability limit and its temperature dependence as temperature approaches 0 °C. In this work, we present a study of the stability limit of water by the metastable vapor-liquid equilibrium (MVLE) method with nanoporous silicon membranes. We also report on an experimental system which enables tests of the temperature dependence of the stability limit with MVLE. The stability limit we found increases monotonically (larger tension) as temperature approaches 0 °C; this trend contradicts the centrifugal result of Briggs but agrees with the experiments by acoustic cavitation. This result confirms that a quasi-static method can reach stability values similar to that from the dynamic stretching technique, even close to 0 °C. Nevertheless, our results fall in the range of ∼ -20 to -30 MPa, a range that is consistent with the majority of experiments but is far less negative than the limit obtained in experiments involving quartz inclusions and that predicted for homogeneous nucleation. PMID:27223603

  13. Vapor-Liquid Equilibrium Measurements of the Binary R32+R125 Refrigerant Mixture

    NASA Astrophysics Data System (ADS)

    Higashi, Yukihiro; Miyake, Takeshi; Fujii, Ken-Ichi

    Vapor-liquid equilibrium (VLE) data of the binary R32+R125 refrigerant mixture including R410A (50mass% R32 + 50mass% R125) were obtained by the circulation-type experimental apparatus with a liquid-bath thermostat. VLE measurements were carried out in the temperatures between 263.15 K and 318.15 K and in the pressures between 505 kPa and 2724 kPa. The experimental uncertainties of temperature, pressure, and composition measurements were estimated to be within 3 mK, 0.1 %, and 0.4 %, respectively. The present data were compared with reported experimental data against the REFPROP 6.01 as well as REFPROP 7.0 calculation results.

  14. Design of a vapor-liquid-equilibrium, surface tension, and density apparatus

    SciTech Connect

    Holcomb, C.D.; Outcalt, S.L.

    1997-12-31

    The design and performance of a unique vapor-liquid equilibrium (VLE) apparatus with density and surface tension capabilities is presented. The apparatus operates at temperatures ranging from 218 to 423 K, at pressures to 17 MPa, at densities to 1100 kg/m{sup 3}, and at surface tensions ranging from 0.1 to 75 mN/m. Temperatures are measured with a precision of {+-}0.02 K, pressures with a precision of {+-}0.1% of full scale, densities with a precision of {+-}0.5 kg/m{sup 3}, surface tensions with a precision of {+-}0.2 mN/m, and compositions with a precision of {+-}0.005 mole fraction. The apparatus is designed to be both accurate and versatile. Capabilities include: (1) the ability to operate the apparatus as a bubble point pressure or an isothermal pressure-volume-temperature (PVT) apparatus, (2) the ability to measure densities and surface tensions of the coexisting phases, and (3) the ability for either trapped or capillary sampling. We can validate our VLE and density data by measuring PVT or bubble point pressures in the apparatus. The use of the apparatus for measurements of VLE, densities, and surface tensions over wide ranges of temperature and pressure is important in equation of state and transport property model development. The use of different sampling procedures allows measurement of a wider variety of fluid mixtures. VLE measurements on the alternative refrigerant system R32/134a are presented and compared to literature results to verify the performance of the apparatus.

  15. Collection of VLE data for acid gas---alkanolamine systems using fourier transform infrared spectroscopy. [Vapor-liquid equilibrium

    SciTech Connect

    Bullin, J.A.; Frazier, R.E.

    1992-01-01

    The industrial standard process for the purification of natural gas is to remove acid gases, mainly hydrogen sulfide and carbon dioxide, by the absorption and reaction of these gases with alkanolamines. Inadequate data for vapor--liquid equilibrium (VLE) hinder the industry from converting operations to more energy efficient amine mixtures and conserving energy. Some energy reductions have been realized in the past decade by applying such amine systems as hindered'' amines, methyldiethanolamine (MDEA), and MDEA based amine mixtures. However, the lack of reliable and accurate fundamental VLE data impedes the commercial application of these more efficient alkanolamine systems. The first project objective is to improve the accuracy of vapor--liquid equilibrium measurements at low hydrogen sulfide concentrations. The second project objective is to measure the VLE for amine mixtures. By improving the accuracy of the VLE measurements on MDEA and mixtures with other amines, energy saving can be quickly and confidently implemented in the many existing absorption units already in use. If about 25% of the existing 95.3 billion SCFD gas purification capacity is converted to these new amine systems, the energy savings are estimated to be about 3 [times] 10[sup 14] BTU/yr.

  16. Vapor-Liquid Equilibrium in the Mixture Propenenitrile C3H3N + C6H5NO2 Nitrobenzene (EVLM1211, LB5650_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture Propenenitrile C3H3N + C6H5NO2 Nitrobenzene (EVLM1211, LB5650_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  17. Vapor-Liquid Equilibrium in the Mixture 1,2-Dichloroethane C2H4Cl2 + C3H3N Propenenitrile (EVLM1211, LB5647_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,2-Dichloroethane C2H4Cl2 + C3H3N Propenenitrile (EVLM1211, LB5647_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  18. Vapor-Liquid Equilibrium in the Mixture Propenenitrile C3H3N + C6H5Cl Chlorobenzene (EVLM1211, LB5649_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture Propenenitrile C3H3N + C6H5Cl Chlorobenzene (EVLM1211, LB5649_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  19. Vapor-Liquid Equilibrium in the Mixture Propyl vinyl ether C5H10O + C6H6 Benzene (EVLM1121, LB5723_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume B 'Binary Liquid Systems of Nonelectrolytes II' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-liquid Equilibrium in the Mixture Propyl vinyl ether C5H10O + C6H6 Benzene (EVLM1121, LB5723_E)' providing data from direct measurement of mole fraction in vapor phase at variable mole fraction in liquid phase and constant temperature.

  20. Vapor-Liquid Equilibrium in the Mixture Propan-1-ol C3H8O + C5H10O Propyl vinyl ether (EVLM1121, LB5724_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture Propan-1-ol C3H8O + C5H10O Propyl vinyl ether (EVLM1121, LB5724_E)' providing data from direct measurement of mole fraction in vapor phase at variable mole fraction in liquid phase and constant temperature.

  1. A Graphical Simulation of Vapor-Liquid Equilibrium for Use as an Undergraduate Laboratory Experiment and to Demonstrate the Concept of Mathematical Modeling.

    ERIC Educational Resources Information Center

    Whitman, David L.; Terry, Ronald E.

    1985-01-01

    Demonstrating petroleum engineering concepts in undergraduate laboratories often requires expensive and time-consuming experiments. To eliminate these problems, a graphical simulation technique was developed for junior-level laboratories which illustrate vapor-liquid equilibrium and the use of mathematical modeling. A description of this…

  2. Vapor-liquid equilibrium, coexistence curve, and critical locus for pentafluoroethane + 1,1,1,2-tetrafluoroethane (R125/R134a)

    SciTech Connect

    Higashi, Yukihiro

    1999-03-01

    The vapor-liquid equilibrium for pentafluoroethane (R125) + 1,1,1,2-tetrafluoroethane (R134a) was measured along four isotherms between 283 K and 313 K. The vapor-liquid coexistence curve at constant composition near the mixture critical point was measured by the observation of the meniscus disappearance. The critical temperatures and critical densities of the 0.2670 and 0.6648 mole fraction of R125 were determined from the saturation densities along the coexistence curve in the critical region. In addition, the critical locus for the R125/R134a mixture is correlated as a function of composition.

  3. Vapor-liquid equilibrium, coexistence curve, and critical locus for pentafluoroethane + 1,1,1-trifluoroethane (R125/R143a)

    SciTech Connect

    Higashi, Yukihiro

    1999-03-01

    The vapor-liquid equilibrium for pentafluoroethane (R125) + 1,1,1-trifluoroethane (R143a) was measured by the static method in the temperature range between 273.15 K and 313.15 K. The vapor-liquid coexistence curve near the critical point was measured by observation of the meniscus disappearance. The critical temperatures and critical densities of the 0.4118 and 0.6208 mole fraction of R125 were determined from the saturation densities along the coexistence curve in the critical region. In addition, the critical locus for the R125/R143a mixture is correlated as a function of composition.

  4. Determination of vapor-liquid equilibrium data and decontamination factors needed for the development of evaporator technology for use in volume reduction of radioactive waste streams

    SciTech Connect

    Betts, S.E.

    1993-10-01

    A program is currently in progress at Argonne National Laboratory to evaluate and develop evaporator technology for concentrating radioactive waste streams. By concentrating radioactive waste streams, disposal costs can be significantly reduced. To effectively reduce the volume of waste, the evaporator must achieve high decontamination factors so that the distillate is sufficiently free of radioactive material. One technology that shows a great deal of potential for this application is being developed by LICON, Inc. In this program, Argonne plans to apply LICON`s evaporator designs to the processing of radioactive solutions. Concepts that need to be incorporated into the design of the evaporator include, criticality safety, remote operation and maintenance, and materials of construction. To design an effective process for concentrating waste streams, both solubility and vapor-liquid equilibrium data are needed. The key issue, however, is the high decontamination factors that have been demonstrated by this equipment. Two major contributions were made to this project. First, a literature survey was completed to obtain available solubility and vapor-liquid equilibrium data. Some vapor-liquid data necessary for the project but not available in the literature was obtained experimentally. Second, the decontamination factor for the evaporator was determined using neutron activation analysis (NAA).

  5. Vapor-Liquid Equilibrium in the Mixture 1,1,1,2-Tetrafluoroethane C2H2F4 + C4H10O2 2,5-Dioxahexane (EVLM1111, LB5748_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,1,1,2-Tetrafluoroethane C2H2F4 + C4H10O2 2,5-Dioxahexane (EVLM1111, LB5748_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  6. Vapor-Liquid Equilibrium in the Mixture Pentafluoroethane C2HF5 + C2H2F4 1,1,1,2-Tetrafluoroethane (EVLM1311, LB5632_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Vapor-Liquid Equilibrium in the Mixture Pentafluoroethane C2HF5 + C2H2F4 1,1,1,2-Tetrafluoroethane (EVLM1311, LB5632_E)' providing data from direct measurement of pressure at variable temperature and constant mole fraction in liquid phase.

  7. Vapor-Liquid Equilibrium in the Mixture 1,1,2,2-Tetrachloroethane C2H2Cl4 + C3H3N Propenenitrile (EVLM1211, LB5648_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,1,2,2-Tetrachloroethane C2H2Cl4 + C3H3N Propenenitrile (EVLM1211, LB5648_E)' providing data from direct measurement of temperature at variable mole fraction in liquid phase and constant pressure.

  8. Vapor-liquid equilibrium and critical behavior of the square-well fluid of variable range: a theoretical study.

    PubMed

    Schöll-Paschinger, Elisabeth; Benavides, Ana Laura; Castañeda-Priego, Ramon

    2005-12-15

    The vapor-liquid phase behavior and the critical behavior of the square-well (SW) fluid are investigated as a function of the interaction range, lambdain [1.25, 3], by means of the self-consistent Ornstein-Zernike approximation (SCOZA) and analytical equations of state based on a perturbation theory [A. L. Benavides and F. del Rio, Mol. Phys. 68, 983 (1989); A. Gil-Villegas, F. del Rio, and A. L. Benavides, Fluid Phase Equilib. 119, 97 (1996)]. For this purpose the SCOZA, which has been restricted up to now to a few model systems, has been generalized to hard-core systems with arbitrary interaction potentials requiring a fully numerical solution of an integro-partial differential equation. Both approaches, in general, describe well the liquid-vapor phase diagram of the square-well fluid when compared with simulation data. SCOZA yields very precise predictions for the coexistence curves in the case of long ranged SW interaction (lambda>1.5), and the perturbation theory is able to predict the binodal curves and the saturated pressures, for all interaction ranges considered if one stays away from the critical region. In all cases, the SCOZA gives very good predictions for the critical temperatures and the critical pressures, while the perturbation theory approach tends to slightly overestimate these quantities. Furthermore, we propose analytical expressions for the critical temperatures and pressures as a function of the square-well range. PMID:16392937

  9. Vapor-liquid equilibrium of the Mg(NO/sub 3/)/sub 2/-HNO/sub 3/-H/sub 2/O system

    SciTech Connect

    Thompson, B.E.; Derby, J.J.; Stalzer, E.H.

    1983-06-01

    The vapor-liquid equilibrium of the Mg(NO/sub 3/)/sub 2/-HNO/sub 3/-H/sub 2/O system in concentrations of 0 to 70 wt % Mg(NO/sub 3/)/sub 2/ and 0 to 75 wt % HNO/sub 3/ at atmospheric pressure was correlated by two approaches. One was based on a dissociation equilibrium expression in which the activities of the reacting species (HNO/sub 3/, NO/sub 3//sup -/, and H/sup +/) were approximated with mole fractions. The activity coefficients of the undissociated HNO/sub 3/ and H/sub 2/O were correlated as functions of the concentrations of magnesium nitrate and nitric acid by second-order polynomials. The average absolute difference between predicted and experimental values was 8% for the mole fraction of acid in the vapor and 8/sup 0/K for the bubble-point temperature. The second approach was to correlate the mean ionic rational activity coefficient of water with a form of the excess Gibbs energy composed of two terms. One term, a function of the ionic strength, accounts for the coulombic (ionic) interactions; the other term accounts for the non-coulombic (molecular) interactions. The average absolute difference between predicted and experimental values was 9% for the mole fraction of acid in the vapor, and 10/sup 0/K for the bubble-point temperature.

  10. Applications of the Simple Multi-Fluid Model to Correlations of the Vapor-Liquid Equilibrium of Refrigerant Mixtures Containing Carbon Dioxide

    NASA Astrophysics Data System (ADS)

    Akasaka, Ryo

    This study presents a simple multi-fluid model for Helmholtz energy equations of state. The model contains only three parameters, whereas rigorous multi-fluid models developed for several industrially important mixtures usually have more than 10 parameters and coefficients. Therefore, the model can be applied to mixtures where experimental data is limited. Vapor-liquid equilibrium (VLE) of the following seven mixtures have been successfully correlated with the model: CO2 + difluoromethane (R-32), CO2 + trifluoromethane (R-23), CO2 + fluoromethane (R-41), CO2 + 1,1,1,2- tetrafluoroethane (R-134a), CO2 + pentafluoroethane (R-125), CO2 + 1,1-difluoroethane (R-152a), and CO2 + dimethyl ether (DME). The best currently available equations of state for the pure refrigerants were used for the correlations. For all mixtures, average deviations in calculated bubble-point pressures from experimental values are within 2%. The simple multi-fluid model will be helpful for design and simulations of heat pumps and refrigeration systems using the mixtures as working fluid.

  11. (Vapor + Liquid) Equilibrium (VLE) for Binary Lead-Antimony System in Vacuum Distillation: New Data and Modeling Using Nonrandom Two-Liquid (NRTL) Model

    NASA Astrophysics Data System (ADS)

    Xu, Junjie; Kong, Lingxin; Xu, Baoqiang; Yang, Bin; You, Yanjun; Xu, Shuai; Zhou, Yuezhen; Li, Yifu; Liu, Dachun

    2016-07-01

    In this work, new experimental vapor-liquid equilibrium (VLE) data of lead-antimony alloy (Pb-Sb alloy) in vacuum distillation are reported. The activity coefficients of components of Pb-Sb alloy were calculated by using the NRTL model. The calculated average relative deviations were ±0.1425 and ±0.2433 pct, and the average standard deviations were ±0.0009 and ±0.0007, respectively, for Pb and Sb. The VLE phase diagrams, such as the temperature composition (T-x) and pressure composition (P-x) diagrams of Pb-Sb alloy in vacuum distillation were predicted based on the NRTL model and VLE theory. The predicted results are consistent with the new experimental data indicating that VLE phase diagrams obtained by this method are reliable. The VLE phase diagrams of alloys will provide an effective and intuitive way for the technical design and realization of recycling and separation processes. The VLE data may be used in separation processes design, and the thermodynamic properties as the key parameters in specific applications.

  12. (Vapor + Liquid) Equilibrium (VLE) for Binary Lead-Antimony System in Vacuum Distillation: New Data and Modeling Using Nonrandom Two-Liquid (NRTL) Model

    NASA Astrophysics Data System (ADS)

    Xu, Junjie; Kong, Lingxin; Xu, Baoqiang; Yang, Bin; You, Yanjun; Xu, Shuai; Zhou, Yuezhen; Li, Yifu; Liu, Dachun

    2016-09-01

    In this work, new experimental vapor-liquid equilibrium (VLE) data of lead-antimony alloy (Pb-Sb alloy) in vacuum distillation are reported. The activity coefficients of components of Pb-Sb alloy were calculated by using the NRTL model. The calculated average relative deviations were ±0.1425 and ±0.2433 pct, and the average standard deviations were ±0.0009 and ±0.0007, respectively, for Pb and Sb. The VLE phase diagrams, such as the temperature composition ( T- x) and pressure composition ( P-x) diagrams of Pb-Sb alloy in vacuum distillation were predicted based on the NRTL model and VLE theory. The predicted results are consistent with the new experimental data indicating that VLE phase diagrams obtained by this method are reliable. The VLE phase diagrams of alloys will provide an effective and intuitive way for the technical design and realization of recycling and separation processes. The VLE data may be used in separation processes design, and the thermodynamic properties as the key parameters in specific applications.

  13. Vapor-Liquid Equilibrium in the Systems Argon-Oxygen and Ammonia-Water Measurements and Modeling for Industrial and Planetary Applications

    NASA Astrophysics Data System (ADS)

    Parikh, Nimmi Chandra

    1997-11-01

    This work presents an integrated approach for characterizing binary vapor-liquid equilibrium (VLE) through a combination of experimental measurements and thermodynamic modeling for low to medium pressure binary VLE. We focus on two dissimilar mixtures: the non-polar argon-oxygen system of importance for industrial air separation processes and the polar ammonia-water system of interest for understanding the atmospheres of Jupiter, Saturn, Uranus, and Neptune. Experimental measurements of pressure, temperature, and phase composition at equilibrium were made for the argon-oxygen system at temperatures from 92K to 115K with a cryogenic VLE apparatus. A second custom-built apparatus was used to measure VLE in the ammonia-water system from 276K to 285K. Our new data, along with existing literature data, were critically evaluated and tested for thermodynamic consistency. A thermodynamic model of the argon-oxygen system from 90K to 120K was developed using an activity coefficient approach to describe nonidealities in the liquid and the virial equation of state to characterize vapor phase nonidealities. The model employs maximum likelihood parameter fitting which takes into account uncertainties in all measured quantities and maximizes the likelihood that the model describes the true behavior of the mixture. For the ammonia-water study a new extension of the thermodynamic model to polar mixtures is presented. Our model has built-in temperature dependence for reliable extrapolation to temperatures beyond the range of the available data. The model constants can be used in a simple iterative procedure to calculate the liquid and vapor compositions of the mixture at specified temperature and pressure. As a demonstration, our ammonia-water model is used to calculate altitude-composition profiles for condensing clouds of liquid ammonia-water solution on Jupiter.

  14. Isobaric molecular dynamics version of the generalized replica exchange method (gREM): Liquid–vapor equilibrium

    SciTech Connect

    Malolepsza, Edyta; Secor, Maxim; Keyes, Tom

    2015-09-23

    A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the generalized replica exchange method (gREM), which was designed for simulating first-order phase transitions. The properties of the isobaric gREM ensemble are discussed and a study is presented of the liquid-vapor equilibrium of the guest molecules given for gas hydrate formation with the mW water model. As a result, phase diagrams, critical parameters, and a law of corresponding states are obtained.

  15. Isobaric Molecular Dynamics Version of the Generalized Replica Exchange Method (gREM): Liquid-Vapor Equilibrium.

    PubMed

    Małolepsza, Edyta; Secor, Maxim; Keyes, Tom

    2015-10-22

    A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the generalized replica exchange method (gREM), which was designed to simulate first-order phase transitions. The properties of the isobaric gREM ensemble are discussed, and a study is presented for the liquid-vapor equilibrium of the guest molecules given for gas hydrate formation with the mW water model. Phase diagrams, critical parameters, and a law of corresponding states are obtained. PMID:26398582

  16. Vapor-Liquid Equilibrium for Binary Mixtures of 1,4-Diazabicyclo[2.2.2]octane with Ethylenediamine, Ethanolamine, and Ethylene Glycol

    NASA Astrophysics Data System (ADS)

    Trejbal, Jiří

    2009-04-01

    Vapor-liquid equilibria of mixtures of 1,4-diazabicyclo[2.2.2]octane with ethylenediamine, ethanolamine, and ethylene glycol were studied. Ideal behavior in the ethylenediamine and 1,4-diazabicyclo[2.2.2]octane mixture was observed. Ethanolamine and 1,4-diazabicyclo[2.2.2]octane form an azeotrope with a minimum boiling point whereas ethylene glycol and 1,4-diazabicyclo[2.2.2]octane form an azeotrope with a maximum boiling point. Non-ideal behavior of the mixtures was described by the NRTL equation, and the corresponding constants were calculated.

  17. Vapor-liquid equilibria of coal-derived liquids; 3: Binary systems with tetralin at 200 mmHg

    SciTech Connect

    Blanco, B.; Beltran, S.; Cabezas, J.L. . Dept. of Chemical Engineering); Coca, J. . Dept. of Chemical Engineering)

    1994-01-01

    Isobaric vapor-liquid equilibrium data are reported for binary systems of tetralin with p-xylene, [gamma]-picoline, piperidine, and pyridine; all systems were measured at 26.66 kPa (200 mmHg) with a recirculation still. Liquid-phase activity coefficients were correlated using the Van Laar, Wilson, NRTL, and UNIQUAC equations. Vapor-phase nonidealities were found negligible under the experimental conditions of this work, and deviations of the liquid phase from the ideal behavior, as described by Raoult's law, were found to be slightly positive for all the systems.

  18. Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization.

    PubMed

    Chialvo, Ariel A; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo

    2015-04-16

    We developed the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently proposed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantities from the actual GCP water model. PMID:25803267

  19. Prediction of vapor-liquid equilibrium and PVTx properties of geological fluid system with SAFT-LJ EOS including multi-polar contribution. Part I: Application to H 2O-CO 2 system

    NASA Astrophysics Data System (ADS)

    Sun, Rui; Dubessy, Jean

    2010-04-01

    Molecular based equations of state (EOS) are attractive because they can take into account the energetic contribution of the main types of molecular interactions. This study models vapor-liquid equilibrium (VLE) and PVTx properties of the H 2O-CO 2 binary system using a Lennard-Jones (LJ) referenced SAFT (Statistical Associating Fluid Theory) EOS. The improved SAFT-LJ EOS is defined in terms of the residual molar Helmholtz energy, which is a sum of four terms representing the contributions from LJ segment-segment interactions, chain-forming among the LJ segments, short-range associations and long-range multi-polar interactions. CO 2 is modeled as a linear chain molecule with a constant quadrupole moment, and H 2O is modeled as a spherical molecule with four association sites and a dipole moment. The multi-polar contribution to Helmholtz energy, including the dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole contribution for H 2O-CO 2 system, is calculated using the theory of Gubbins and Twu (1978). Six parameters for pure H 2O and four parameters for pure CO 2 are needed in our model. The Van der Waals one-fluid mixing rule is used to calculate the Lennard-Jones energy parameter and volume parameter for the mixture. Two or three binary parameters are needed for CO 2-H 2O mixtures, which are evaluated from phase equilibrium data of the binary system. Comparison with the experimental data shows that our model represents the PVT properties of CO 2 better than other SAFT EOS without a quadrupole contribution. For the CO 2-H 2O system, our model agrees well with the vapor-liquid equilibrium data from 323-623 K. The average relative deviation for CO 2 solubility (expressed in mole fraction) in water is within 6%. Our model can also predict the PVTx properties of CO 2-H 2O mixtures up to 1073 K and 3000 bar. The good performance of this model indicates that: (1) taking account of the multi-polar contribution explicitly improves the agreement of calculated

  20. Densities and vapor-liquid equilibria in binary mixtures formed by propyl methanoate + ethanol, + propan-1-ol, and + butan-1-ol at 160.0 kPa

    SciTech Connect

    Falcon, J.; Ortega, J.; Gonzalez, E.

    1996-07-01

    Densities and excess volumes were determined at 298.15 K for propyl methanoate + ethanol, + propan-1-ol, and + butan-1-ol. The results of those quantities were then correlated to get the concentrations of vapor-liquid equilibrium obtained isobarically at 160 kPa for the same mixtures. Two mixtures show azeotropes: for propyl methanoate (1) + ethanol (2), x{sub 1} = 0.443 at T = 358.7 K; and for propyl methanoate (1) + propan-1-ol (2), x{sub 1} = 0.762 at T = 368.2 K. The mixtures are thermodynamically consistent, and the predictions made using several group-contribution models are satisfactory.

  1. Vapor-Liquid Equilibria Using the Gibbs Energy and the Common Tangent Plane Criterion

    ERIC Educational Resources Information Center

    Olaya, Maria del Mar; Reyes-Labarta, Juan A.; Serrano, Maria Dolores; Marcilla, Antonio

    2010-01-01

    Phase thermodynamics is often perceived as a difficult subject with which many students never become fully comfortable. The Gibbsian geometrical framework can help students to gain a better understanding of phase equilibria. An exercise to interpret the vapor-liquid equilibrium of a binary azeotropic mixture, using the equilibrium condition based…

  2. Boundary conditions on the vapor liquid interface at strong condensation

    NASA Astrophysics Data System (ADS)

    Kryukov, A. P.; Levashov, V. Yu.

    2016-07-01

    The problem of the formulation of boundary conditions on the vapor-liquid interface is considered. The different approaches to this problem and their difficulties are discussed. Usually, a quasi-equilibrium scheme is used. At sufficiently large deviations from thermodynamic equilibrium, a molecular kinetics approach should be used for the description of the vapor flow at condensation. The formulation of the boundary conditions at the vapor liquid interface to solve the Boltzmann kinetic equation for the distribution of molecules by velocity is a sophisticated problem. It appears that molecular dynamics simulation (MDS) can be used to provide this solution at the interface. The specific problems occur in the realization of MDS on large time and space scales. Some of these problems, and a hierarchy of continuum, kinetic and molecular dynamic time scales, are discussed in the paper. A description of strong condensation at the kinetic level is presented for the steady one-dimensional problem. A formula is provided for the calculation of the limiting condensation coefficient. It is shown that as the condensation coefficient approaches the limiting value, the vapor pressure rises significantly. The results of the corresponding calculations for the Mach number and temperature at different vapor flows are demonstrated. As a result of the application of the molecular kinetics method and molecular dynamics simulation to the problem of the determination of argon condensation coefficients in the range of temperatures of vapor and liquid ratio 1.0-4.0, it is concluded that the condensation coefficient is close to unity.

  3. Vapor-liquid phase separator permeability results

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.; Frederking, T. H. K.

    1981-01-01

    Continued studies are described in the area of vapor-liquid phase separator work with emphasis on permeabilities of porous sintered plugs (stainless steel, nominal pore size 2 micrometer). The temperature dependence of the permeability has been evaluated in classical fluid using He-4 gas at atmospheric pressure and in He-2 on the basis of a modified, thermosmotic permeability of the normal fluid.

  4. Vapor-liquid equilibria of alternative refrigerants by molecular dynamics simulations

    SciTech Connect

    Lisal, M.; Aim, K.; Budinsky, R.; Vacek, V.

    1999-01-01

    Alternative refrigerants HFC-152a (CHF{sub 2}CH{sub 3}), HFC-143a (CF{sub 3}CH{sub 3}), HFC-134a (CF{sub 3}CH{sub 2}F), and HCFC-142b (CF{sub 2}ClCH{sub 3}) are modeled as a dipolar two-center Lennard-Jones fluid. Potential parameters of the model are fitted to the critical temperature and vapor-liquid equilibrium data. The required vapor-liquid equilibrium data of the model fluid are computed by the Gibbs-Duhem integration for molecular elongations L = 0.505 and 0.67, and dipole moments {mu}{sup *2} = 0, 2, 4, 5, 6, 7, and 8. Critical properties of the model fluid are estimated from the law of rectilinear diameter and critical scaling relation. The vapor-liquid equilibrium data are presented by Wagner equations. Comparison of the vapor-liquid equilibrium data based on the dipolar two-center Lennard-Jones fluid with data from the REFPROP database shows good-to-excellent agreement for coexisting densities and vapor pressure.

  5. Simplified thermodynamic functions for vapor-liquid phase separation and fountain effect pumps

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.; Hepler, W. A.; Frederking, T. H. K.

    1984-01-01

    He-4 fluid handling devices near 2 K require novel components for non-Newtonian fluid transport in He II. Related sizing of devices has to be based on appropriate thermophysical property functions. The present paper presents simplified equilibrium state functions for porous media components which serve as vapor-liquid phase separators and fountain effect pumps.

  6. Vapor-liquid phase separator studies

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.; Hepler, W. A.; Frederking, T. H. K.

    1985-01-01

    A study of porous plug use for vapor-liquid phase seperation in spaceborne cryogenic systems was conducted. The three main topics addressed were: (1) the usefulness of porous media in designs that call for variable areas and flow rates; (2) the possibility of prediction of main parameters of porous plugs for a given material; and (3) prediction of all parameters of the plug, including secondary parameters.

  7. Design of a high-pressure ebulliometer, with vapor-liquid equilibrium results for the systems CHF2 Cl + CF3 CH3 and CF3 CH2 F + CH2F2

    NASA Astrophysics Data System (ADS)

    Weber, L. A.; Silva, A. M.

    1996-07-01

    We describe the design and operation of a new high-pressure metal ebulliometer which can operate at pressures to at least 3 MPa in the range 220 400 K. Infinite-dilution activity coefficients are presented for the system CHF2Cl + CF3-CH, at 275 K and for the system CF3-CH2F + CH2F2, at 260, 230, and 300 K. The Wilson activity coellicient model and a virial coefficient model are applied to these systems, and the phase equilibrium conditions are calculated. The results are shown to agree well with predicted and with published measured values. The excess enthalpy is calculated and compared with results from a Peng Robinson equation of state. Vapor densities on the dew curves are given.

  8. Vapor-Liquid Equilibria for Some Concentrated Aqueous PolymerSolutions

    SciTech Connect

    Striolo, Alberto; Prausnitz, John M.

    1999-07-01

    Vapor-liquid-equilibrium data were obtained for binary aqueous solutions of six water-soluble linear polymers in the range 70-95 C. A classical gravimetric sorption method was used to measure the amount of solvent absorbed as a function of vapor-phase water pressure. Polymers studied were polyvinylpyrrolidone, polyethyleneoxide, polyvinylalcohol, hydroxyethylcellulose, polyethylenimine, polymethylvinylether. The experimental data were reduced with Hino's lattice model that distinguished the interactions due to London dispersion forces and those due to hydrogen bonding.

  9. Vapor-liquid equilibria for solutions of dendritic polymers

    SciTech Connect

    Mio, C.; Kiritsov, S.; Thio, Y.; Brafman, R.; Prausnitz, J. |; Hawker, C.; Malmstroem, E.E.

    1998-07-01

    Vapor-liquid equilibrium data were obtained for dendritic polymer solutions using a classic isothermal gravimetric-sorption method; the amount of solvent absorbed by the dendrimer was measured at increasing solvent activity. The polymers were polyamidoamine (PAMAM) dendrimers of generations 1, 2, and 4 and benzyl ether dendrimers with different end groups (aromatic rings, dodecyl chains, methyl ester groups, perfluoroalkyl chains) of generations 2 to 6, and two series of benzyl ether linear polymers that are analogues of the dendrimers. Solvents were acetone, acetonitrile, chloroform, cyclohexane, methanol, n-pentane, n-propylamine, tetrahydrofuran, and toluene. The temperature range was 35 to 89 C. The amount of solvent absorbed by the dendrimers depends, sometimes strongly, on the kind of dendrimer end groups. The relation between solvent absorption and dendrimer generation number, or molecular weight, depends on the solvent-dendrimer system and on temperature. Solvent absorption in linear polymers is below that for corresponding dendrimers, all or in part owing to crystallinity in the linear polymers.

  10. Combination downflow-upflow vapor-liquid separator

    DOEpatents

    Kidwell, John H.; Prueter, William P.; Eaton, Andrew M.

    1987-03-10

    An improved vapor-liquid separator having a vertically disposed conduit for flow of a mixture. A first, second and third plurality of curved arms penetrate and extend within the conduit. A cylindrical member is radially spaced from the conduit forming an annulus therewith and having perforations and a retaining lip at its upper end.

  11. A search for the prewetting line. [in binary liquid system at vapor-liquid interface

    NASA Technical Reports Server (NTRS)

    Schmidt, J. W.; Moldover, M. R.

    1986-01-01

    This paper describes efforts to locate the prewetting line in a binary liquid system (isopropanol-perfluoromethylcyclohexane) at the vapor-liquid interface. Tight upper bounds were placed on the temperature separation (0.2 K) between the prewetting line and the line of bulk liquid phase separation. The prewetting line in systems at equilibrium was not detected. Experimental signatures indicative of the prewetting line occurred only in nonequilibrium situations. Several theories predict that the adsorption of one of the components (the fluorocarbon, in this case) at the liquid-vapor interface should increase abruptly, at a temperature sightly above the temperature at which the mixture separates into two liquid phases. A regular solution calculation indicates that this prewetting line should have been easily detectable with the instruments used in this experiment. Significant features of the experiment are: (1) low-gradient thermostatting, (2) in situ stirring, (3) precision ellipsometry from the vapor-liquid interface, (4) high resolution differential index of refraction measurements using a novel cell design, and (5) computer control.

  12. Vapor-liquid equilibria for alcohol + alcohol + sodium iodide at 298.15 K

    SciTech Connect

    Yamamoto, H.; Fukase, K.; Shibata, J.

    1996-09-01

    Estimation and correlation of phase equilibria data in chemical engineering are indispensable for the design of equilibrium separation processes. If a salt, being completely nonvolatile, is added to the solvent mixture, the relative volatility generally changes; this is known as the salting-in or -out effect on vapor-liquid equilibria. Vapor-liquid equilibria for methanol + propan-1-ol + NaI, methanol + propan-2-ol + NaI, ethanol + propan-1-ol + NaI, and ethanol + propan-2-ol + NaI systems were measured at 298.15 K using a static method. The apparatus was tested by comparing results for ethanol + water and ethanol + water + CaCl{sub 2} with literature results. Results were tested for thermodynamic consistency by Herinton`s area test and point test. NaI exerted a salting-in effect on all binary alcohol solutions and the order of the salt effect of NaI was methanol + ethanol < ethanol + propan-1-ol < ethanol + propan-2-ol < methanol + propan-1-ol < methanol + propan-2-ol. Hala`s model was applied for the correlation of four alcohol + alcohol + salt systems using observed data. Calculated {beta} values in Hala`s equation were between 2.8 and 3.9 for the four alcohol + alcohol + NaI systems.

  13. Silicon nanowire synthesis by a vapor-liquid-solid approach

    NASA Technical Reports Server (NTRS)

    Mao, Aaron; Ng, H. T.; Nguyen, Pho; McNeil, Melanie; Meyyappan, M.

    2005-01-01

    Synthesis of silicon nanowires is studied by using a vapor-liquid-solid growth technique. Silicon tetrachloride reduction with hydrogen in the gas phase is used with gold serving as catalyst to facilitate growth. Only a narrow set of conditions of SiCl4 concentration and temperature yield straight nanowires. High concentrations and temperatures generally result in particulates, catalyst coverage and deactivation, and coatinglike materials.

  14. Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

    SciTech Connect

    McGrath, M; Siepmann, J I; Kuo, I W; Mundy, C J; Vandevondele, J; Sprik, M; Hutter, J; Mohamed, F; Krack, M; Parrinello, M

    2004-10-20

    Efficient Monte Carlo algorithms are combined with the Quickstep energy routines of CP2K to develop a program that allows for Monte Carlo simulations in the canonical, isobaric-isothermal, and Gibbs ensembles using a first principles description of the physical system. Configurational-bias Monte Carlo techniques and pre-biasing using an inexpensive approximate potential are employed to increase the sampling efficiency and to reduce the frequency of expensive ab initio energy evaluations. The new Monte Carlo program has been validated through extensive comparison with molecular dynamics simulations using the programs CPMD and CP2K. Preliminary results for the vapor-liquid coexistence properties (T = 473 K) of water using the Becke-Lee-Yang-Parr exchange and correlation energy functionals, a triple-zeta valence basis set augmented with two sets of d-type or p-type polarization functions, and Goedecker-Teter-Hutter pseudopotentials are presented. The preliminary results indicate that this description of water leads to an underestimation of the saturated liquid density and heat of vaporization and, correspondingly, an overestimation of the saturated vapor pressure.

  15. Vapor-liquid phase behavior of the iodine-sulfur water-splitting process : LDRD final report for FY03.

    SciTech Connect

    Bradshaw, Robert W.; Larson, Richard S.; Lutz, Andrew E.

    2004-01-01

    This report summarizes the results of a one-year LDRD project that was undertaken to better understand the equilibrium behavior of the iodine-water-hydriodic acid system at elevated temperature and pressure. We attempted to extend the phase equilibrium database for this system in order to facilitate development of the iodine-sulfur water-splitting process to produce hydrogen to a commercial scale. The iodine-sulfur cycle for thermochemical splitting of water is recognized as the most efficient such process and is particularly well suited to coupling to a high-temperature source of process heat. This study intended to combine experimental measurements of vapor-liquid-liquid equilibrium and equation-of-state modeling of equilibrium solutions using Sandia's Chernkin software. Vapor-liquid equilibrium experiments were conducted to a limited extent. The Liquid Chernkin software that was developed as part of an earlier LDRD project was enhanced and applied to model the non-ideal behavior of the liquid phases.

  16. Vapor-liquid equilibria for the binary difluoromethane (R-32) + propane (R-290) mixture

    SciTech Connect

    Higashi, Y. . Dept. of Mechanical Engineering)

    1999-03-01

    The vapor-liquid equilibrium of the mixture composed of difluoromethane (R-32) and propane (R-290) was studied in the temperature range between 273.15 and 313.15 K. The experimental uncertainties of temperature, pressure, and composition measurements were estimated to be within [+-]10 mK, [+-]3 kPa, and [+-]0.4 mol%, respectively. Comparisons between the present data and available experimental data were made using the Helmholz free energy mixture model (HMM) adopted in the thermophysical properties program package, REFPOP 6.0, as a baseline. In addition, the existence of an azeotrope and the determination of new adjustable parameters for HMM for the R-32 + R-290 mixture are discussed.

  17. Vapor-liquid equilibria for the binary difluoromethane (R-32) + propane (R-290) mixture

    SciTech Connect

    Higashi, Y.

    1999-03-01

    The vapor-liquid equilibrium of the mixture composed of difluoromethane (R-32) and propane (R-290) was studied in the temperature range between 273.15 and 313.15 K. The experimental uncertainties of temperature, pressure, and composition measurements were estimated to be within {+-}10 mK, {+-}3 kPa, and {+-}0.4 mol%, respectively. Comparisons between the present data and available experimental data were made using the Helmholz free energy mixture model (HMM) adopted in the thermophysical properties program package, REFPOP 6.0, as a baseline. In addition, the existence of an azeotrope and the determination of new adjustable parameters for HMM for the R-32 + R-290 mixture are discussed.

  18. Secondary ion mass spectrometry of vapor-liquid-solid grown, Au-catalyzed, Si wires.

    PubMed

    Putnam, Morgan C; Filler, Michael A; Kayes, Brendan M; Kelzenberg, Michael D; Guan, Yunbin; Lewis, Nathan S; Eiler, John M; Atwater, Harry A

    2008-10-01

    Knowledge of the catalyst concentration within vapor-liquid-solid (VLS) grown semiconductor wires is needed in order to assess potential limits to electrical and optical device performance imposed by the VLS growth mechanism. We report herein the use of secondary ion mass spectrometry to characterize the Au catalyst concentration within individual, VLS-grown, Si wires. For Si wires grown by chemical vapor deposition from SiCl 4 at 1000 degrees C, an upper limit on the bulk Au concentration was observed to be 1.7 x 10(16) atoms/cm(3), similar to the thermodynamic equilibrium concentration at the growth temperature. However, a higher concentration of Au was observed on the sidewalls of the wires. PMID:18767881

  19. Vapors-liquid phase separator. [infrared telescope heat sink

    NASA Technical Reports Server (NTRS)

    Frederking, T. H. K.; Brown, G. S.; Chuang, C.; Kamioka, Y.; Kim, Y. I.; Lee, J. M.; Yuan, S. W. K.

    1980-01-01

    The use of porous plugs, mostly with in the form of passive devices with constant area were considered as vapor-liquid phase separators for helium 2 storage vessels under reduced gravity. The incorporation of components with variable cross sectional area as a method of flow rate modification was also investigated. A particular device which uses a shutter-type system for area variation was designed and constructed. This system successfully permitted flor rate changes of up to plus or minus 60% from its mean value.

  20. A study of vapor-liquid flow in porous media

    SciTech Connect

    Satik, Cengiz; Yortsos, Yanis C.

    1994-01-20

    We study the heat transfer-driven liquid-to-vapor phase change in single-component systems in porous media by using pore network models and flow visualization experiments. Experiments using glass micromodels were conducted. The flow visualization allowed us to define the rules for the numerical pore network model. A numerical pore network model is developed for vapor-liquid displacement where fluid flow, heat transfer and capillarity are included at the pore level. We examine the growth process at two different boundary conditions.

  1. Vapor-liquid equilibria for the difluoromethane (HFC-32) + 1,1,1,2-tetrafluoroethane (HFC-134a) system

    SciTech Connect

    Chung, E.Y.; Kim, M.S.

    1997-11-01

    Isothermal vapor-liquid equilibrium data of the binary mixture of difluoromethane (HFC-32) + 1,1,1,2-tetrafluoroethane (HFC-134a) have been measured in the temperature range between 263 K and 323 K. The experiment was carried out with a circulation type apparatus with the measurement of temperature, pressure, and compositions of the liquid and vapor phases. The experimental data were correlated with the Peng-Robinson and Redlich-Kwong-Soave equations of state, and comparison with literature results has been made.

  2. Vapor-liquid equilibria in the systems of toluene/aniline, aniline/naphthalene, and naphthalene/quinoline

    SciTech Connect

    Lee, C.H.; Mohamed, R.S.; Holder, G.D. )

    1992-04-01

    This paper reports on vapor-liquid equilibria for the aniline/naphthalene, toluene/aniline, and naphthalene/quinoline systems that have been determined at 0-1500 kPa and 490-623 K by using a static equilibrium cell. The data can be accurately correlated with the modified Peng-Robinson equation of state by using density-dependent mixing rules. The binary interaction parameters and correction factors for the equation of state are reported at each isotherm. The presence of coal-derived solids in these binary systems did not influence any of the binary bubble pressures.

  3. Magnetotail dynamics under isobaric constraints

    NASA Technical Reports Server (NTRS)

    Birn, Joachim; Schindler, Karl; Janicke, Lutz; Hesse, Michael

    1994-01-01

    Using linear theory and nonlinear MHD simulations, we investigate the resistive and ideal MHD stability of two-dimensional plasma configurations under the isobaric constraint dP/dt = 0, which in ideal MHD is equivalent to conserving the pressure function P = P(A), where A denotes the magnetic flux. This constraint is satisfied for incompressible modes, such as Alfven waves, and for systems undergoing energy losses. The linear stability analysis leads to a Schroedinger equation, which can be investigated by standard quantum mechanics procedures. We present an application to a typical stretched magnetotail configuration. For a one-dimensional sheet equilibrium characteristic properties of tearing instability are rediscovered. However, the maximum growth rate scales with the 1/7 power of the resistivity, which implies much faster growth than for the standard tearing mode (assuming that the resistivity is small). The same basic eigen-mode is found also for weakly two-dimensional equilibria, even in the ideal MHD limit. In this case the growth rate scales with the 1/4 power of the normal magnetic field. The results of the linear stability analysis are confirmed qualitatively by nonlinear dynamic MHD simulations. These results suggest the interesting possibility that substorm onset, or the thinning in the late growth phase, is caused by the release of a thermodynamic constraint without the (immediate) necessity of releasing the ideal MHD constraint. In the nonlinear regime the resistive and ideal developments differ in that the ideal mode does not lead to neutral line formation without the further release of the ideal MHD constraint; instead a thin current sheet forms. The isobaric constraint is critically discussed. Under perhaps more realistic adiabatic conditions the ideal mode appears to be stable but could be driven by external perturbations and thus generate the thin current sheet in the late growth phase, before a nonideal instability sets in.

  4. Effect of dimensionality on vapor-liquid phase transition

    NASA Astrophysics Data System (ADS)

    Singh, Sudhir Kumar

    2014-04-01

    Dimensionality play significant role on `phase transitions'. Fluids in macroscopic confinement (bulk or 3-Dimensional, 3D) do not show significant changes in their phase transition properties with extent of confinement, since the number of molecules away from the surrounding surfaces is astronomically higher than the number of molecules in close proximity of the confining surfaces. In microscopic confinement (quasi 3D to quasi-2D), however, the number of molecules away from the close proximity of the surface is not as high as is the case with macroscopic (3D) confinement. Hence, under the same thermodynamic conditions `phase transition' properties at microscopic confinement may not remain the same as the macroscopic or 3D values. Phase transitions at extremely small scale become very sensitive to the dimensions as well as the surface characteristics of the system. In this work our investigations reveal the effect of dimensionality on the phase transition from 3D to quasi-2D to 2D behavior. We have used grand canonical transition matrix Monte Carlo simulation to understand the vapor-liquid phase transitions from 3D to quasi-2D behavior. Such studies can be helpful in understanding and controlling the fluid film behaviour confined between solid surfaces of few molecular diameters, for example, in lubrication applications.

  5. Vapor-liquid equilibria in the systems of n-decane/tetralin, n-hexadecane/tetralin, n-decan/1-methylnaphthalene, and 1-methylnaphthalene/tetralin

    SciTech Connect

    Lee, C.H.; Dempsey, D.M.; Mohamed, R.S.; Holder, G.D. )

    1992-04-01

    Vapor-liquid equilibrium data for the binary systems of n-decane/tetralin, n-hexadecane/tetralin, n-decane/1-methyinaphthalene, and 1-methyinaphthalene/tetralin were measured at a low to moderate pressure (0 - 1123 kPa) by using a static equilibrium cell. The binary P-x data were isothermally correlated using the modified Peng-Robinson equation of state to describe both vapor and liquid phases at 473.15, 533.15, and 573.15 K. In this paper interaction parameters for density-dependent mixing rules are reported at each isotherm.

  6. Transient-pressure analysis in geothermal steam reservoirs with an immobile vaporizing liquid phase

    USGS Publications Warehouse

    Moench, A.F.; Atkinson, P.G.

    1978-01-01

    A finite-difference model for the radial horizontal flow of steam through a porous medium is used to evaluate transient-pressure behavior in the presence of an immobile vaporizing or condensing liquid phase. Graphs of pressure drawdown and buildup in terms of dimensionless pressure and time are obtained for a well discharging steam at a constant mass flow rate for a specified time. The assumptions are made that the steam is in local thermal equilibrium with the reservoir rocks, that temperature changes are due only to phase change, and that effects of vapor-pressure lowering are negligible. Computations show that when a vaporizing liquid phase is present the pressure drawdown exhibits behavior similar to that observed in noncondensable gas reservoirs, but delayed in time. A theoretical analysis allows for the computation of this delay and demonstrates that it is independent of flow geometry. The response that occurs upon pressure buildup is markedly different from that in a noncondensable gas system. This result may provide a diagnostic tool for establishing the existence of phase-change phenomena within a reservoir. ?? 1979.

  7. Mathematical modeling of planar and spherical vapor-liquid phase interfaces for multicomponent fluids

    NASA Astrophysics Data System (ADS)

    Celný, David; Vinš, Václav; Planková, Barbora; Hrubý, Jan

    2016-03-01

    Development of methods for accurate modeling of phase interfaces is important for understanding various natural processes and for applications in technology such as power production and carbon dioxide separation and storage. In particular, prediction of the course of the non-equilibrium phase transition processes requires knowledge of the properties of the strongly curved phase interfaces of microscopic droplets. In our work, we focus on the spherical vapor-liquid phase interfaces for binary mixtures. We developed a robust computational method to determine the density and concentration profiles. The fundamentals of our approach lie in the Cahn-Hilliard gradient theory, allowing to transcribe the functional formulation into a system of ordinary Euler-Langrange equations. This system is then split and modified into a shape suitable for iterative computation. For this task, we combine the Newton-Raphson and the shooting methods providing a good convergence speed. For the thermodynamic roperties, the PC-SAFT equation of state is used. We determine the density and concentration profiles for spherical phase interfaces at various saturation factors for the binary mixture of CO2 and C9H20. The computed concentration profiles allow to the determine the work of formation and other characteristics of the microscopic droplets.

  8. A model of vapor-liquid equilibria for acid gas-alkanolamine-water systems

    SciTech Connect

    Austgen, D.M. Jr.

    1989-01-01

    A physico-chemical model was developed for representing liquid phase chemical equilibria and vapor-liquid (phase) equilibria of H{sub 2}SCO{sub 2}-alkanolamine-water systems. The equilibrium composition of the liquid phase is determined by minimization of the Gibbs free energy. Activity coefficients are represented with the Electrolyte-NRTL equation treating both long-range electrostatic interactions and short-range binary interactions between liquid phase species. Vapor phase fugacity coefficients are calculated using the Redlich-Kwong-Soave Equation of State. Adjustable parameters of the model, binary interaction parameters and carbamate stability constants, were fitted on published binary system alkanolamine-water and ternary system (H{sub 2}S-alkanolamine-water, CO{sub 2}-alkanolamine-water) VLE data. The Data Regression System of ASPEN PLUS, based upon the Maximum Likelihood Principle, was used to estimate adjustable parameters. Ternary system measurements used in parameter estimation ranged in temperature from 25 to 120{degree}C in alkanolamine concentration from 1 to 5 M, in acid gas loading from 0 to 1.5 moles per mole alkanolamine, and in acid gas partial pressure from 0.1 to 1,000 kPa. Maximum likelihood estimates of ternary system H{sub 2} or CO{sub 2} equilibrium partial pressures and liquid phase concentrations were found to be in good agreement with measurements for aqueous solutions of monoethanolamine (MEA), diethanolamine (DEA), diglycolamine (DGA), and methyldiethanolamine (MDEA) indicating that the model successfully represents ternary system data. The model was extended to represent CO{sub 2} solubility in aqueous mixtures of MDEA with MEA or DEA. The solubility was measured at 40 and 80{degree}C over a wide range of CO{sub 2} partial pressures. These measurements were used to estimate additional binary parameters of the mixed solvent systems.

  9. Design, fabrication and performance evaluation of a vaporizing liquid microthruster

    NASA Astrophysics Data System (ADS)

    Kundu, Pijus; Kanti Bhattacharyya, Tarun; Das, Soumen

    2012-02-01

    A recent application domain of MEMS technology is in the development of microthrusters for micro-/nanosatellites. Among the various types of MEMS microthruster developed so far, the vaporizing liquid microthruster (VLM) has been widely explored for its capability to produce continuously variable thrust in the micro-Newton (µN) to mili-Newton (mN) range. This paper reports the design and experimental validation of silicon MEMS VLM consisting of a microcavity, inlet channel and converging-diverging (C-D) in-plane exit nozzle integrated in two micromachined bonded chips and sandwiched between two p-diffused microheaters, located at the top and bottom surface of the device. Structural configuration was designed using simple analytical equations to achieve maximum thrust force by controlling the inlet propellant flow and heater power of VLM in an efficient way. In addition, a 3D model using a computational fluid dynamics technique was constructed to simulate the aft section of VLM for the investigation of its aerodynamic behavior. The device fabrication and testing have been briefly described. The fabricated VLM is capable to produce 1 mN thrust using maximum heater power of 3.6 W at a water flow rate of 2.04 mg s-1 using an in-plane C-D exit nozzle of throat area 130 µm × 100 µm. A detailed thrust force measurement was carried out with the variation of input heater power for different mass flow conditions and exit to throat area ratio of the exit nozzle, and the results were interpreted with the theoretical model. The model gives considerable physical insight in the operation of the VLM. Finally, a performance comparison with other published VLM results indicates that the present design can yield comparatively more thrust force with much less input power. A performance comparison with other published VLM results indicates that the present design can achieve improved performance by integrating two heaters with appropriate chamber volume in respect of propellant flow

  10. Isobaric groundwater well

    DOEpatents

    Hubbell, Joel M.; Sisson, James B.

    1999-01-01

    A method of measuring a parameter in a well, under isobaric conditions, including such parameters as hydraulic gradient, pressure, water level, soil moisture content and/or aquifer properties the method as presented comprising providing a casing having first and second opposite ends, and a length between the ends, the casing supporting a transducer having a reference port; placing the casing lengthwise into the well, second end first, with the reference port vented above the water table in the well; and sealing the first end. A system is presented for measuring a parameter in a well, the system comprising a casing having first and second opposite ends, and a length between the ends and being configured to be placed lengthwise into a well second end first; a transducer, the transducer having a reference port, the reference port being vented in the well above the water table, the casing being screened across and above the water table; and a sealing member sealing the first end. In one embodiment, the transducer is a tensiometer transducer and in other described embodiments, another type transducer is used in addition to a tensiometer.

  11. Nanophase diagram of binary eutectic Au-Ge nanoalloys for vapor-liquid-solid semiconductor nanowires growth

    PubMed Central

    Lu, Haiming; Meng, Xiangkang

    2015-01-01

    Although the vapor-liquid-solid growth of semiconductor nanowire is a non-equilibrium process, the equilibrium phase diagram of binary alloy provides important guidance on the growth conditions, such as the temperature and the equilibrium composition of the alloy. Given the small dimensions of the alloy seeds and the nanowires, the known phase diagram of bulk binary alloy cannot be expected to accurately predict the behavior of the nanowire growth. Here, we developed a unified model to describe the size- and dimensionality-dependent equilibrium phase diagram of Au-Ge binary eutectic nanoalloys based on the size-dependent cohesive energy model. It is found that the liquidus curves reduce and shift leftward with decreasing size and dimensionality. Moreover, the effects of size and dimensionality on the eutectic composition are small and negligible when both components in binary eutectic alloys have the same dimensionality. However, when two components have different dimensionality (e.g. Au nanoparticle-Ge nanowire usually used in the semiconductor nanowires growth), the eutectic composition reduces with decreasing size. PMID:26053237

  12. Molecular gas dynamics applied to phase change processes at a vapor-liquid interface: shock-tube experiment and MGD computation for methanol

    NASA Astrophysics Data System (ADS)

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

    This paper deals with a molecular gas-dynamics method applied to the accurate determination of the condensation coefficient of methanol vapor. The method consisted of an experiment using a shock tube and computations using a molecular gas-dynamics equation. The experiments were performed in such situations where the shift from a vapor-liquid equilibrium state to a nonequilibrium one is realized by a shock wave in a scale of molecular mean free time of vapor molecules. The temporal evolution in thickness of a liquid film formed on the shock-tube endwall behind a reflected shock wave is measured by an optical interferometer. By comparing the measured liquid-film thickness with numerical solutions for a polyatomic version of the Gaussian-BGK model of the Boltzmann equation, the condensation coefficient of methanol vapor is accurately determined in vapor-liquid nonequilibrium states. As a result, it is clear that the condensation coefficient is just unity very near to an equilibrium state, but is smaller far from the equilibrium state.

  13. Vapor-liquid equilibrium of carbon dioxide in aqueous mixtures of monoethanolamine and methyldiethanolamine

    SciTech Connect

    Jou, F.Y.; Otto, F.D.; Mather, A.E. . Dept. of Chemical Engineering)

    1994-08-01

    Aqueous solutions of alkanolamines are used to separate carbon dioxide and hydrogen sulfide from gas streams. Data for the distribution of carbon dioxide between the vapor and aqueous solutions of four mixtures of monoethanolamine (MEA) and methyldiethanolamine (MDEA) have been obtained at 25, 40, 80 and 120 C over a range of pressures from 100 kPa to 20 MPa. Partial pressures of CO[sub 2] ranged from 0.001 to 19,930 kPa. Enthalpies of reaction of CO[sub 2] in the solutions have been calculated from the solubility data.

  14. Vapor-liquid equilibrium of ethanol by molecular dynamics simulation and Voronoi tessellation.

    PubMed

    Fern, Jared T; Keffer, David J; Steele, William V

    2007-11-22

    Explicit atom simulations of ethanol were performed by molecular dynamics using the OPLS-AA potential. The phase densities were determined self-consistently by comparing the distribution of Voronoi volumes from two-phase and single-phase simulations. This is the first demonstration of the use of Voronoi tessellation in two-phase molecular dynamics simulation of polyatomic fluids. This technique removes all arbitrary determination of the phase diagram by using single-phase simulations to self-consistently validate the probability distribution of Voronoi volumes of the liquid and vapor phases extracted from the two-phase molecular dynamics simulations. Properties from the two phase simulations include critical temperature, critical density, critical pressure, phase diagram, surface tension, and molecule orientation at the interface. The simulations were performed from 375 to 472 K. Also investigated were the vapor pressure and hydrogen bonding along the two phase envelope. The phase envelope agrees extremely well with literature values from GEMC at lower temperatures. The combined use of two-phase molecular dynamics simulation and Voronoi tessellation allows us to extend the phase diagram toward the critical point. PMID:17973521

  15. Naturally occurring vapor-liquid-solid (VLS) Whisker growth of germanium sulfide

    USGS Publications Warehouse

    Finkelman, R.B.; Larson, R.R.; Dwornik, E.J.

    1974-01-01

    The first naturally occurring terrestrial example of vapor-liquid-solid (VLS) growth has been observed in condensates from gases released by burning coal in culm banks. Scanning electron microscopy, X-ray diffraction, and energy dispersive analysis indicate that the crystals consist of elongated rods (??? 100 ??m) of germanium sulfide capped by bulbs depleted in germanium. ?? 1974.

  16. Influence of the range of attractive forces on vapor/liquid phase coexistence

    NASA Astrophysics Data System (ADS)

    Shukla, K.; Rajagopalan, Raj

    1994-12-01

    The influence of the range of interparticle attractions on vapor/liquid coexistence in spherically symmetric systems has been investigated by mapping the pair potential on to the adhesive-hard-sphere model. Comparisons of our analytical predictions with recent Gibbs-Ensemble Monte Carlo simulations for the Yukawa potential show a very good agreement. The temperature range over which vapor/liquid coexistence is thermodynamically preferred shrinks as the range of attraction decreases, and for short ranges the coexistence curve flattens, consistent with the results of the simulations. Using the Sutherland potential model we also show that for very small ranges of attraction the liquid state is unstable down to very small temperatures and that a fluid/solid transition is preferred.

  17. Universal adsorption at the vapor-liquid interface near the consolute point

    NASA Technical Reports Server (NTRS)

    Schmidt, James W.

    1990-01-01

    The ellipticity of the vapor-liquid interface above mixtures of methylcyclohexane (C7H14) and perfluoromethylcyclohexane (C7F14) has been measured near the consolute point T(c) = 318.6 K. The data are consistent with a model of the interface that combines a short-ranged density-vs height profile in the vapor phase with a much longer-ranged composition-versus-height profile in the liquid. The value of the free parameter produced by fitting the model to the data is consistent with results from two other simple mixtures and a mixture of a polymer and solvent. This experiment combines precision ellipsometry of the vapor-liquid interface with in situ measurements of refractive indices of the liquid phases, and it precisely locates the consolute point.

  18. Metastability of Au-Ge liquid nanocatalysts: Ge vapor-liquid-solid nanowire growth far below the bulk eutectic temperature.

    PubMed

    Adhikari, Hemant; Marshall, Ann F; Goldthorpe, Irene A; Chidsey, Christopher E D; McIntyre, Paul C

    2007-12-01

    The vapor-liquid-solid mechanism of nanowire (NW) growth requires the presence of a liquid at one end of the wire; however, Au-catalyzed Ge nanowire growth by chemical vapor deposition can occur at approximately 100 degrees C below the bulk Au-Ge eutectic. In this paper, we investigate deep sub-eutectic stability of liquid Au-Ge catalysts on Ge NWs quantitatively, both theoretically and experimentally. We construct a binary Au-Ge phase diagram that is valid at the nanoscale and show that equilibrium arguments, based on capillarity, are inconsistent with stabilization of Au-Ge liquid at deep sub-eutectic temperatures, similar to those used in Ge NW growth. Hot-stage electron microscopy and X-ray diffraction are used to test the predictions of nanoscale phase equilibria. In addition to Ge supersaturation of the Au-Ge liquid droplet, which has recently been invoked as an explanation for deep sub-eutectic Ge NW growth, we find evidence of a substantial kinetic barrier to Au solidification during cooling below the nanoscale Au-Ge eutectic temperature. PMID:19206662

  19. Sintered plug flow modulation of a vapor-liquid phase separator for a helium II vessel

    NASA Technical Reports Server (NTRS)

    Frederking, T. H. K.; Chuang, C.; Kamioka, Y.; Lee, J. M.; Yuan, S. W. K.

    1984-01-01

    Presented is a system for modulation of a superfluid (helium II) flow in a vapor-liquid phase separator, for use in cryogenic storage tanks in future space missions. The system consists of a semicircular mechanically operated shutter, downstream of the separator plug, rotated at 0.1 rpm to control the operational surface area of the separator. The mass flow rate was varied from 10 to 22 mg/s. Pressure gradients across the plug are also discussed.

  20. Space cryogenics components based on the thermomechanical effect - Vapor-liquid phase separation

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.; Frederking, T. H. K.

    1989-01-01

    Applications of the thermomechanical effect has been qualified including incorporation in large-scale space systems in the area of vapor-liquid phase separation (VLPS). The theory of the porous-plug phase separator is developed for the limit of a high thermal impedance of the solid-state grains. Extensions of the theory of nonlinear turbulent flow are presented based on experimental results.

  1. On the Electronic Nature of the Surface Potential at the Vapor-Liquid Interface of Water

    SciTech Connect

    Kathmann, S M; Kuo, I; Mundy, C J

    2008-02-05

    The surface potential at the vapor-liquid interface of water is relevant to many areas of chemical physics. Measurement of the surface potential has been experimentally attempted many times, yet there has been little agreement as to its magnitude and sign (-1.1 to +0.5 mV). We present the first computation of the surface potential of water using ab initio molecular dynamics. We find that the surface potential {chi} = -18 mV with a maximum interfacial electric field = 8.9 x 10{sup 7} V/m. A comparison is made between our quantum mechanical results and those from previous molecular simulations. We find that explicit treatment of the electronic density makes a dramatic contribution to the electric properties of the vapor-liquid interface of water. The E-field can alter interfacial reactivity and transport while the surface potential can be used to determine the 'chemical' contribution to the real and electrochemical potentials for ionic transport through the vapor-liquid interface.

  2. Isothermal vapor-liquid equilibria for the binary systems of chlorine with difluoromethane, chlorodifluoromethane, and dichlorodifluoromethane at 10 C

    SciTech Connect

    Kang, Y.W.; Cho, S.Y.; Nah, I.W.

    1998-07-01

    Isothermal vapor-liquid equilibria for difluoromethane + chlorine, chlorodifluoromethane + chlorine, and dichlorodifluoromethane + chlorine have been measured. The experimental data are correlated with the Peng-Robinson equation of state, and the relevant parameters are presented. All of the binary systems form minimum boiling homogeneous azeotropes at the experimental conditions. The correlation of the vapor-liquid equilibria was found to be in good agreement with the experimental data.

  3. Diameter-Independent Kinetics in the Vapor-Liquid-Solid Growth of Si Nanowires

    NASA Astrophysics Data System (ADS)

    Kodambaka, S.; Tersoff, J.; Reuter, M. C.; Ross, F. M.

    2006-03-01

    We examine individual Si nanowires grown by the vapor-liquid-solid mechanism, using real-time in situ ultra high vacuum transmission electron microscopy. By directly observing Au-catalyzed growth of Si wires from disilane, we show that the growth rate is independent of wire diameter, contrary to the expected behavior. Our measurements show that the unique rate-limiting step here is the irreversible, kinetically limited, dissociative adsorption of disilane directly on the catalyst surface. We also identify a novel dependence of growth rate on wire taper.

  4. Diameter-independent kinetics in the vapor-liquid-solid growth of Si nanowires.

    PubMed

    Kodambaka, S; Tersoff, J; Reuter, M C; Ross, F M

    2006-03-10

    We examine individual Si nanowires grown by the vapor-liquid-solid mechanism, using real-time in situ ultra high vacuum transmission electron microscopy. By directly observing Au-catalyzed growth of Si wires from disilane, we show that the growth rate is independent of wire diameter, contrary to the expected behavior. Our measurements show that the unique rate-limiting step here is the irreversible, kinetically limited, dissociative adsorption of disilane directly on the catalyst surface. We also identify a novel dependence of growth rate on wire taper. PMID:16606284

  5. Temperature dependent shape transformation of Ge nanostructures by the vapor-liquid-solid method

    NASA Astrophysics Data System (ADS)

    Das, K.; Chakraborty, A. K.; NandaGoswami, M. L.; Shingha, R. K.; Dhar, A.; Coleman, K. S.; Ray, S. K.

    2007-04-01

    A vapor-liquid-solid method has been used to study the temperature dependent growth mechanism of Ge nanostructures on Au-coated Si (100) substrates. The formation of Ge nanodots, nanorods, and nanowires has been observed at different growth temperatures. The diameter of grown nanowires is found to be varying from 40 to 80 nm and that of nanorods from 70 to 90 nm, respectively. A comparative study has been done on three types of samples using x-ray diffraction and Raman spectroscopy. Photoluminescence spectra of grown nanostructures exhibit a broad emission band around 2.6 eV due to oxide related defect states.

  6. Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals.

    PubMed

    Goel, Himanshu; Butler, Charles L; Windom, Zachary W; Rai, Neeraj

    2016-07-12

    Recent developments in dispersion corrected and nonlocal density functionals are aimed at accurately capturing dispersion interactions, a key shortcoming of local and semilocal approximations of density functional theory. These functionals have shown significant promise for dimers and small clusters of molecules as well as crystalline materials. However, their efficacy for predicting vapor liquid equilibria is largely unexplored. In this work, we examine the accuracy of dispersion-corrected and nonlocal van der Waals functionals by computing the vapor liquid coexistence curves (VLCCs) of hydrofluoromethanes. Our results indicate that the PBE-D3 functional performs significantly better in predicting saturated liquid densities than the rVV10 functional. With the PBE-D3 functional, we also find that as the number of fluorine atoms increase in the molecule, the accuracy of saturated liquid density prediction improves as well. All the functionals significantly underpredict the saturated vapor densities, which also result in an underprediction of saturated vapor pressure of all compounds. Despite the differences in the bulk liquid densities, the local microstructures of the liquid CFH3 and CF2H2 are relatively insensitive to the density functional employed. For CF3H, however, rVV10 predicts slightly more structured liquid than the PBE-D3 functional. PMID:27295451

  7. Low-temperature, vapor-liquid-solid, laterally grown silicon films using alloyed catalysts

    NASA Astrophysics Data System (ADS)

    LeBoeuf, Jerome L.; Brodusch, Nicolas; Gauvin, Raynald; Quitoriano, Nathaniel J.

    2014-12-01

    Using amorphous oxide templates known as micro-crucibles which confine a vapor-liquid-solid catalyst to a specific geometry, two-dimensional silicon thin-films of a single orientation have been grown laterally over an amorphous substrate and defects within crystals have been necked out. The vapor-liquid-solid catalysts consisted nominally of 99% gold with 1% titanium, chromium, or aluminum, and each alloy affected the processing of micro-crucibles and growth within them significantly. It was found that chromium additions inhibited the catalytic effect of the gold catalysts, titanium changed the morphology of the catalyst during processing and aluminum stabilized a potential third phase in the gold-silicon system upon cooling. Two mechanisms for growing undesired nanowires were identified both of which hindered the VLS film growth, fast silane cracking rates and poor gold etching, which left gold nanoparticles near the gold-vapor interface. To reduce the silane cracking rates, growth was done at a lower temperature while an engineered heat and deposition profile helped to reduce NWs caused by the second mechanism. Through experimenting with catalyst compositions, the fundamental mechanisms which produce concentration gradients across the gold-silicon alloy within a given micro-crucible have been proposed. Using the postulated mechanisms, micro-crucibles were designed which promote high-quality, single crystal growth of semiconductors.

  8. Suppression of the vapor-liquid-solid growth of silicon nanowires by antimony addition.

    PubMed

    Nimmatoori, Pramod; Zhang, Qi; Dickey, Elizabeth C; Redwing, Joan M

    2009-01-14

    The effect of Sb addition on the growth rate and structural properties of Si nanowires synthesized by vapor-liquid-solid growth was investigated. The nanowire growth rate was reduced by an order of magnitude following the addition of a low concentration pulse of trimethylantimony (TMSb) to the gas phase during growth. Transmission electron microscopy analysis revealed that the wires had a thick amorphous coating ( approximately 8 nm) around the catalyst particle and a distorted catalyst shape. Energy-dispersive x-ray spectroscopy showed the presence of trace amounts of Sb in the amorphous coating around the catalyst and at the catalyst-wire interface. Antimony was also found to be incorporated in the Si nanowires with a peak in the Sb concentration measured at the initial point where the TMSb pulse was added to the gas stream. The significant reduction in wire growth rate was attributed to Sb segregation at the vapor-liquid and liquid-solid interfaces which results in a change in interfacial energies and a reduction in the rate of Si incorporation at these interfaces. PMID:19417276

  9. Nimbus 7 SMMR derived seasonal variations in the water vapor, liquid water, and surface winds over the global oceans

    NASA Technical Reports Server (NTRS)

    Prabhakara, C.; Short, D. A.

    1984-01-01

    A study based on monthly mean maps of atmospheric water vapor, liquid water, and surface wind derived from Nimbus-7 SMMR over the oceans for 13 months, is examined. A discussion of the retrieval technique used to derive the parameters is presented. The seasonal changes in the strength and position of several of the parameter features are revealed by the December 1978 and June 1979 maps. Zonal averages of the water vapor, liquid water, and surface wind for December and June are compared with information derived from conventional measurements and the results are presented in graphs.

  10. Survey of Evaluated Isobaric Analog States

    SciTech Connect

    MacCormick, M.

    2014-06-15

    Isobaric analog states (IAS) can be used to estimate the masses of members belonging to the same isospin multiplet. Experimental and estimated IAS have been used frequently within the Atomic Mass Evaluation (AME) in the past, but the associated set of evaluated masses have been published for the first time in AME2012 and NUBASE2012. In this paper the current trends of the isobaric multiplet mass equation (IMME) coefficients are shown. The T = 2 multiplet is used as a detailed illustration.

  11. Oscillatory Mass Transport in Vapor-Liquid-Solid Growth of Sapphire Nanowires

    NASA Astrophysics Data System (ADS)

    Oh, Sang Ho; Chisholm, Matthew F.; Kauffmann, Yaron; Kaplan, Wayne D.; Luo, Weidong; Rühle, Manfred; Scheu, Christina

    2010-10-01

    In vapor-liquid-solid (VLS) growth, the liquid phase plays a pivotal role in mediating mass transport from the vapor source to the growth front of a nanowire. Such transport often takes place through the liquid phase. However, we observed by in situ transmission electron microscopy a different behavior for self-catalytic VLS growth of sapphire nanowires. The growth occurs in a layer-by-layer fashion and is accomplished by interfacial diffusion of oxygen through the ordered liquid aluminum atoms. Oscillatory growth and dissolution reactions at the top rim of the nanowires occur and supply the oxygen required to grow a new (0006) sapphire layer. A periodic modulation of the VLS triple-junction configuration accompanies these oscillatory reactions.

  12. Oscillatory Mass Transport in Vapor-Liquid-Solid Growth of Sapphire Nanowires

    SciTech Connect

    Oh, Sang Ho; Chisholm, Matthew F; Kauffmann, Yaron; Kaplan, Prof. Wayne D.; Luo, Weidong; Ruhle, M.; Scheu, Christina

    2010-01-01

    In vapor-liquid-solid (VLS) growth, the liquid phase plays a pivotal role in mediating mass transport from the vapor source to the growth front of a nanowire. Such transport often takes place through the liquid phase. However, we observed by in situ transmission electron microscopy a different behavior for self-catalytic VLS growth of sapphire nanowires. The growth occurs in a layer-by-layer fashion and is accomplished by interfacial diffusion of oxygen through the ordered liquid aluminum atoms. Oscillatory growth and dissolution reactions at the top rim of the nanowires occur and supply the oxygen required to grow a new (0006) sapphire layer. A periodic modulation of the VLS triple-junction configuration accompanies these oscillatory reactions.

  13. Physical model of the vapor-liquid (insulator-metal) transition in an exciton gas

    SciTech Connect

    Khomkin, A. L. Shumikhin, A. S.

    2015-04-15

    We propose a simple physical model describing the transition of an exciton gas to a conducting exciton liquid. The transition occurs due to cohesive coupling of excitons in the vicinity of the critical point, which is associated with transformation of the exciton ground state to the conduction band and the emergence of conduction electrons. We calculate the cohesion binding energy for the exciton gas and, using it, derive the equations of state, critical parameters, and binodal. The computational method is analogous to that used by us earlier [5] for predicting the vapor-liquid (insulator-metal) phase transition in atomic (hypothetical, free of molecules) hydrogen and alkali metal vapors. The similarity of the methods used for hydrogen and excitons makes it possible to clarify the physical nature of the transition in the exciton gas and to predict more confidently the existence of a new phase transition in atomic hydrogen.

  14. Broad compositional tunability of indium tin oxide nanowires grown by the vapor-liquid-solid mechanism

    SciTech Connect

    Zervos, M. Giapintzakis, J.; Mihailescu, C. N.; Luculescu, C. R.; Florini, N.; Komninou, Ph.; Kioseoglou, J.; Othonos, A.

    2014-05-01

    Indium tin oxide nanowires were grown by the reaction of In and Sn with O{sub 2} at 800 °C via the vapor-liquid-solid mechanism on 1 nm Au/Si(001). We obtain Sn doped In{sub 2}O{sub 3} nanowires having a cubic bixbyite crystal structure by using In:Sn source weight ratios > 1:9 while below this we observe the emergence of tetragonal rutile SnO{sub 2} and suppression of In{sub 2}O{sub 3} permitting compositional and structural tuning from SnO{sub 2} to In{sub 2}O{sub 3} which is accompanied by a blue shift of the photoluminescence spectrum and increase in carrier lifetime attributed to a higher crystal quality and Fermi level position.

  15. Atomic characterization of Au clusters in vapor-liquid-solid grown silicon nanowires

    SciTech Connect

    Chen, Wanghua; Roca i Cabarrocas, Pere; Pareige, Philippe; Castro, Celia; Xu, Tao; Grandidier, Bruno; Stiévenard, Didier

    2015-09-14

    By correlating atom probe tomography with other conventional microscope techniques (scanning electron microscope, scanning transmission electron microscope, and scanning tunneling microscopy), the distribution and composition of Au clusters in individual vapor-liquid-solid grown Si nanowires is investigated. Taking advantage of the characteristics of atom probe tomography, we have developed a sample preparation method by inclining the sample at certain angle to characterize the nanowire sidewall without using focused ion beam. With three-dimensional atomic scale reconstruction, we provide direct evidence of Au clusters tending to remain on the nanowire sidewall rather than being incorporated into the Si nanowires. Based on the composition measurement of Au clusters (28% ± 1%), we have demonstrated the supersaturation of Si atoms in Au clusters, which supports the hypothesis that Au clusters are formed simultaneously during nanowire growth rather than during the cooling process.

  16. On the existence of vapor-liquid phase transition in dusty plasmas

    NASA Astrophysics Data System (ADS)

    Kundu, M.; Avinash, K.; Sen, A.; Ganesh, R.

    2014-10-01

    The phenomenon of phase transition in a dusty-plasma system (DPS) has attracted some attention in the past. Earlier Farouki and Hamaguchi [J. Chem. Phys. 101, 9876 (1994)] have demonstrated the existence of a liquid to solid transition in DPS where the dust particles interact through a Yukawa potential. However, the question of the existence of a vapor-liquid (VL) transition in such a system remains unanswered and relatively unexplored so far. We have investigated this problem by performing extensive molecular dynamics simulations which show that the VL transition does not have a critical curve in the pressure versus volume diagram for a large range of the Yukawa screening parameter κ and the Coulomb coupling parameter Γ. Thus, the VL phase transition is found to be super-critical, meaning that this transition is continuous in the dusty plasma model given by Farouki and Hamaguchi. We provide an approximate analytic explanation of this finding by means of a simple model calculation.

  17. Vapor-Liquid-Solid Etch of Semiconductor Surface Channels by Running Gold Nanodroplets.

    PubMed

    Nikoobakht, Babak; Herzing, Andrew; Muramoto, Shin; Tersoff, Jerry

    2015-12-01

    We show that Au nanoparticles spontaneously move across the (001) surface of InP, InAs, and GaP when heated in the presence of water vapor. As they move, the particles etch crystallographically aligned grooves into the surface. We show that this process is a negative analogue of the vapor-liquid-solid (VLS) growth of semiconductor nanowires: the semiconductor dissolves into the catalyst and reacts with water vapor at the catalyst surface to create volatile oxides, depleting the dissolved cations and anions and thus sustaining the dissolution process. This VLS etching process provides a new tool for directed assembly of structures with sublithographic dimensions, as small as a few nanometers in diameter. Au particles above 100 nm in size do not exhibit this process but remain stationary, with oxide accumulating around the particles. PMID:26599639

  18. On the existence of vapor-liquid phase transition in dusty plasmas

    SciTech Connect

    Kundu, M.; Sen, A.; Ganesh, R.; Avinash, K.

    2014-10-15

    The phenomenon of phase transition in a dusty-plasma system (DPS) has attracted some attention in the past. Earlier Farouki and Hamaguchi [J. Chem. Phys. 101, 9876 (1994)] have demonstrated the existence of a liquid to solid transition in DPS where the dust particles interact through a Yukawa potential. However, the question of the existence of a vapor-liquid (VL) transition in such a system remains unanswered and relatively unexplored so far. We have investigated this problem by performing extensive molecular dynamics simulations which show that the VL transition does not have a critical curve in the pressure versus volume diagram for a large range of the Yukawa screening parameter κ and the Coulomb coupling parameter Γ. Thus, the VL phase transition is found to be super-critical, meaning that this transition is continuous in the dusty plasma model given by Farouki and Hamaguchi. We provide an approximate analytic explanation of this finding by means of a simple model calculation.

  19. Bulk synthesis of silicon nanowires using a low-temperature vapor-liquid-solid method

    NASA Astrophysics Data System (ADS)

    Sunkara, M. K.; Sharma, S.; Miranda, R.; Lian, G.; Dickey, E. C.

    2001-09-01

    Silicon nanowires will find applications in nanoscale electronics and optoelectronics both as active and passive components. Here, we demonstrate a low-temperature vapor-liquid-solid synthesis method that uses liquid-metal solvents with low solubility for silicon and other elemental semiconductor materials. This method eliminates the usual requirement of quantum-sized droplets in order to obtain quantum-scale one-dimensional structures. Specifically, we synthesized silicon nanowires with uniform diameters distributed around 6 nm using gallium as the molten solvent, at temperatures less than 400 °C in hydrogen plasma. The potential exists for bulk synthesis of silicon nanowires at temperatures significantly lower than 400 °C. Gallium forms a eutectic with silicon near room temperature and offers a wide temperature range for bulk synthesis of nanowires. These properties are important for creating monodispersed one-dimensional structures capable of yielding sharp hetero- or homointerfaces.

  20. Effects of capillary heterogeneity on vapor-liquid counterflow in porous media

    SciTech Connect

    Stubos, A.K.; Satik, C.; Yortsos, Y.C.

    1992-06-01

    Based on a continuum description, the effect of capillary heterogeneity, induced by variation in permeability, on the steady state, countercurrent, vapor-liquid flow in porous media is analyzed. It is shown that the heterogeneity acts as a body force, that may enhance or diminish gravity effects on heat pipes. Selection rules that determine the steady states reached in homogeneous, gravity-driven heat pipes are also formulated. It is shown that the ``infinite`` two-phase zone may terminate by a substantial change in the permeability somewhere in the medium. The two possible sequences, liquid - liquid dominated - dry, or liquid - vapor dominated - dry find applications in geothermal systems. Finally, it is shown that although weak heterogeneity affects only gravity controlled flows, stronger variations in permeability can give rise to significant capillary effects.

  1. Measurements of the vapor-liquid coexistence curve and the critical parameters for 1,1,1,2-tetrafluoroethane

    SciTech Connect

    Kabata, Y.; Tanikawa, S.; Uematsu, M.; Watanabe, K. )

    1989-05-01

    Measurements of the vapor-liquid coexistence curve in the critical region for 1,1,1,2-tetrafluoroethane (R134a; CH{sub 2}FCF{sub 3}), which is currently considered as a prospective substitute for conventional refrigerant R12, have been performed by visual observation of the disappearance of the meniscus at the vapor-liquid interface within an optical cell. Twenty-seven saturated densities along the vapor-liquid coexistence curve between 208 and 999 kg {times} m{sup {minus}3} have been obtained in the temperature range 343 K to the critical temperature. The experimental uncertainties in temperature and density measurements have been estimated to be within {plus minus} 10 mK and {plus minus} 0.55%, respectively. On the basis of these measurements near the critical point, the critical temperature and the critical density for 1,1,1,2-tetrafluoroethane were determined in consideration of the meniscus disappearing level as well as the intensity of the critical opalescence. In addition, the critical exponent {beta} along the vapor-liquid coexistence curve has been determined in accord with the difference between the density of the saturated liquid and that of the saturated vapor.

  2. Measurements of the Vapor-Liquid Coexistence Curves and the Critical Parameters of HCFC123 and HFC134a

    NASA Astrophysics Data System (ADS)

    Fukushima, Masato; Watanabe, Naohiro; Kamimura, Toru

    The critical parameters and vapor-liquid coexistence curves in the critical region of two environmentally acceptable hydrogen-containing halocarbons (HCFC123 and HFC134a) were determined experimentally. The measurements of vapor-liquid coexistence curves were made through visual observation of the disappearance of meniscus at the vapor-liquid interface within the optical cell. Thirty eight saturated densities in the range of 209 to 1176 kg/m3 were obtained between the temperature of 392 K and the critical temperature for HCFC123. And seventeen saturated densities in the range of 322 to 746 kg/m3 were obtained between the temperature of 370 K and the critical temperature for HFC134a. On the basis of these results, the critical temperature and critical density of HCFC123 were determined to be 456.94 K and 553 kg/m3, respectively. And these parameters of HFC134a were determined to be 374.18 K and 507 kg/m3. In addition, the critical exponents were determined and the correlation of vapor-liquid coexistence curves were developed.

  3. Vapor-liquid equilibria for the systems difluoromethane + chlorodifluoromethane, difluoromethane + dichlorodifluoromethane, and difluoromethane + chloromethane at 10.0 C

    SciTech Connect

    Kang, Y.W.; Chung, K.Y.

    1996-05-01

    Isothermal vapor-liquid equilibria for the three binary systems (difluoromethane + chlorodifluoromethane, difluoromethane + dichlorodifluoromethane, and difluoromethane + chloromethane) have been measured at 10.0 C. The experimental data for the binary systems are correlated with the Wilson equation and the relevant parameters are presented. The difluoromethane + dichlorodifluoromethane system forms a minimum boiling azeotrope, but the others do not.

  4. Vapor-liquid-solid growth of silicon and silicon germanium nanowires

    NASA Astrophysics Data System (ADS)

    Nimmatoori, Pramod

    2009-12-01

    Si and Si1-xGex nanowires are promising materials with potential applications in various disciplines of science and technology. Small diameter nanowires can act as model systems to study interesting phenomena such as tunneling that occur in the nanometer regime. Furthermore, technical challenges in fabricating nanoscale size devices from thin films have resulted in interest and research on nanowires. In this perspective, vertical integrated nanowire field effect transistors (VINFETs) fabricated from Si nanowires are promising devices that offer better control on device properties and push the transistor architecture into the third dimension potentially enabling ultra-high transistor density circuits. Transistors fabricated from Si/Si 1-xGex nanowires have also been proposed that can have high carrier mobility. In addition, the Si and Si1-xGe x nanowires have potential to be used in various applications such as sensing, thermoelectrics and solar cells. Despite having considerable potential, the understanding of the vapor-liquid-solid (VLS) mechanism utilized to fabricate these wires is still rudimentary. Hence, the objective of this thesis is to understand the effects of nanoscale size and the role of catalyst that mediates the wire growth on the growth rate of Si and Si1-xGe x nanowires and interfacial abruptness in Si/Si1-xGe x axial heterostructure nanowires. Initially, the growth and structural properties of Si nanowires with tight diameter distribution grown from 10, 20 and 50 nm Au particles dispersed on a polymer-modified substrate was studied. A nanoparticle application process was developed to disperse Au particles on the substrate surface with negligible agglomeration and sufficient density. The growth temperature and SiH4 partial pressure were varied to optimize the growth conditions amenable to VLS growth with smooth wire morphology and negligible Si thin film deposition on wire sidewalls. The Si nanowire growth rate was studied as a function of growth

  5. Studies of epitaxial silicon nanowire growth by the vapor-liquid-solid mechanism

    NASA Astrophysics Data System (ADS)

    Aella, Pavan Reddy K.

    2007-12-01

    Silicon nanowires were grown epitaxially on Si (100) and (111) surfaces using the Vapor-Liquid-Solid (VLS) mechanism under both thermal and plasma enhanced growth conditions. Silane and disilane were used as source gases. Plasma excitation at low growth temperatures is found to strongly enhance nanowire growth rates and promote the nucleation of smaller diameter <110> oriented silicon nanowires relative to the larger diameter <111> nanowires. The higher nucleation rate for <110> nanowires during plasma excitation is attributed to a plasma-induced increase in silicon chemical potential. From this study, plasma excitation can be concluded to enable an additional degree of control over nanowire orientation. In low power radio frequency silane plasma, SiH3 are the dominant radical species in the gas phase. These reactive radicals formed in the plasma "bypass" the SiH 4 → SiH3 decomposition step on the liquid AuSi interface required for growth under thermal growth conditions, thereby leading to faster incorporation rates into the melt and hence promoting higher growth rates. Also consistent with this interpretation is the strong reduction in nucleation times in the presence of plasma. The nanowire growth rate shows a linear dependence with plasma power. The activation energy decreases from 0.78 eV under thermal growth conditions to 0.23 eV for a 2.5 W radio frequency plasma stimulated conditions. This decreased activation energy for growth under plasma excitation indicates that the rate limiting step for VLS growth of Si nanowires using Au as a catalyst is at the vapor-liquid interface. The growth under plasma conditions is dominated by the plasma influenced decomposition step and this strong reduction in the activation energy under silane plasma is consistent with a change in the rate limiting step. Growth kinetics between silane and disilane reveals an incorporation coefficient of Si, 60 to 80 times higher with disilane. This results in higher growth rates with

  6. Identifying crystallization- and incorporation-limited regimes during vapor-liquid-solid growth of Si nanowires.

    PubMed

    Pinion, Christopher W; Nenon, David P; Christesen, Joseph D; Cahoon, James F

    2014-06-24

    The vapor-liquid-solid (VLS) mechanism is widely used for the synthesis of semiconductor nanowires (NWs), yet several aspects of the mechanism are not fully understood. Here, we present comprehensive experimental measurements on the growth rate of Au-catalyzed Si NWs over a range of temperatures (365-480 °C), diameters (30-200 nm), and pressures (0.1-1.6 Torr SiH4). We develop a kinetic model of VLS growth that includes (1) Si incorporation into the liquid Au-Si catalyst, (2) Si evaporation from the catalyst surface, and (3) Si crystallization at the catalyst-NW interface. This simple model quantitatively explains growth rate data collected over more than 65 distinct synthetic conditions. Surprisingly, upon increasing the temperature and/or pressure, the analysis reveals an abrupt transition from a diameter-independent growth rate that is limited by incorporation to a diameter-dependent growth rate that is limited by crystallization. The identification of two distinct growth regimes provides insight into the synthetic conditions needed for specific NW-based technologies, and our kinetic model provides a straightforward framework for understanding VLS growth with a range of metal catalysts and semiconductor materials. PMID:24815744

  7. Spontaneous, Defect-Free Kinking via Capillary Instability during Vapor-Liquid-Solid Nanowire Growth.

    PubMed

    Li, Yanying; Wang, Yanming; Ryu, Seunghwa; Marshall, Ann F; Cai, Wei; McIntyre, Paul C

    2016-03-01

    Kinking, a common anomaly in nanowire (NW) vapor-liquid-solid (VLS) growth, represents a sudden change of the wire's axial growth orientation. This study focuses on defect-free kinking during germanium NW VLS growth, after nucleation on a Ge (111) single crystal substrate, using Au-Ge catalyst liquid droplets of defined size. Statistical analysis of the fraction of kinked NWs reveals the dependence of kinking probability on the wire diameter and the growth temperature. The morphologies of kinked Ge NWs studied by electron microscopy show two distinct, defect-free, kinking modes, whose underlying mechanisms are explained with the help of 3D multiphase field simulations. Type I kinking, in which the growth axis changes from vertical [111] to ⟨110⟩, was observed in Ge NWs with a nominal diameter of ∼20 nm. This size coincides with a critical diameter at which a spontaneous transition from ⟨111⟩ to ⟨110⟩ growth occurs in the phase field simulations. Larger diameter NWs only exhibit Type II kinking, in which the growth axis changes from vertical [111] directly to an inclined ⟨111⟩ axis during the initial stages of wire growth. This is caused by an error in sidewall facet development, which produces a shrinkage in the area of the (111) growth facet with increasing NW length, causing an instability of the Au-Ge liquid droplet at the tip of the NW. PMID:26837774

  8. Thermal-hydraulic behaviors of vapor-liquid interface due to arrival of a pressure wave

    SciTech Connect

    Inoue, Akira; Fujii, Yoshifumi; Matsuzaki, Mitsuo

    1995-09-01

    In the vapor explosion, a pressure wave (shock wave) plays a fundamental role for triggering, propagation and enhancement of the explosion. Energy of the explosion is related to the magnitude of heat transfer rate from hot liquid to cold volatile one. This is related to an increasing rate of interface area and to an amount of transient heat flux between the liquids. In this study, the characteristics of transient heat transfer and behaviors of vapor film both on the platinum tube and on the hot melt tin drop, under same boundary conditions have been investigated. It is considered that there exists a fundamental mechanism of the explosion in the initial expansion process of the hot liquid drop immediately after arrival of pressure wave. The growth rate of the vapor film is much faster on the hot liquid than that on the solid surface. Two kinds of roughness were observed, one due to the Taylor instability, by rapid growth of the explosion bubble, and another, nucleation sites were observed at the vapor-liquid interface. Based on detailed observation of early stage interface behaviors after arrival of a pressure wave, the thermal fragmentation mechanism is proposed.

  9. Growth characteristics of silicon nanowires synthesized by vapor-liquid-solid growth in nanoporous alumina templates

    NASA Astrophysics Data System (ADS)

    Lew, Kok-Keong; Redwing, Joan M.

    2003-06-01

    The fabrication of Si nanowires has been demonstrated using a combination of template-directed synthesis and vapor-liquid-solid (VLS) growth. The use of nanoporous alumina membranes for VLS growth provides control over nanowire diameter while also enabling the production of single crystal material. An investigation of the growth characteristics of Si nanowires over a temperature range from 400°C to 600°C, and over a SiH 4 partial pressure range from 0.13 to 0.65 Torr was carried out. The length of Si nanowires was found to be linearly dependent on growth time over this range of conditions. The nanowire growth rate increased from 0.068 μm/min at 400°C to 0.52 μm/min at 500°C at a constant SiH 4 partial pressure of 0.65 Torr. At temperatures greater than 500°C, Si deposited on the top surface and pore walls of the membrane thereby reducing the nanowire growth rate. The growth rate versus temperature data was used to calculate an activation energy of 22 kcal/mol for the nanowire growth process. This activation energy is believed to be associated with the decomposition of SiH 4 on the Au-Si liquid surface, which is considered to be the rate-determining step in the VLS growth process.

  10. Nickel oxide nanowires: vapor liquid solid synthesis and integration into a gas sensing device.

    PubMed

    Kaur, N; Comini, E; Zappa, D; Poli, N; Sberveglieri, G

    2016-05-20

    In the field of advanced sensor technology, metal oxide nanostructures are promising materials due to their high charge carrier mobility, easy fabrication and excellent stability. Among all the metal oxide semiconductors, nickel oxide (NiO) is a p-type semiconductor with a wide band gap and excellent optical, electrical and magnetic properties, which has not been much investigated. Herein, we report the growth of NiO nanowires by using the vapor liquid solid (VLS) technique for gas sensing applications. Platinum, palladium and gold have been used as a catalyst for the growth of NiO nanowires. The surface morphology of the nanowires was investigated through scanning electron microscopy to find out which catalyst and growth conditions are best for the growth of nanowires. GI-XRD and Raman spectroscopies were used to confirm the crystalline structure of the material. Different batches of sensors have been prepared, and their sensing performances towards different gas species such as carbon monoxide, ethanol, acetone and hydrogen have been explored. NiO nanowire sensors show interesting and promising performances towards hydrogen. PMID:27053627

  11. Nickel oxide nanowires: vapor liquid solid synthesis and integration into a gas sensing device

    NASA Astrophysics Data System (ADS)

    Kaur, N.; Comini, E.; Zappa, D.; Poli, N.; Sberveglieri, G.

    2016-05-01

    In the field of advanced sensor technology, metal oxide nanostructures are promising materials due to their high charge carrier mobility, easy fabrication and excellent stability. Among all the metal oxide semiconductors, nickel oxide (NiO) is a p-type semiconductor with a wide band gap and excellent optical, electrical and magnetic properties, which has not been much investigated. Herein, we report the growth of NiO nanowires by using the vapor liquid solid (VLS) technique for gas sensing applications. Platinum, palladium and gold have been used as a catalyst for the growth of NiO nanowires. The surface morphology of the nanowires was investigated through scanning electron microscopy to find out which catalyst and growth conditions are best for the growth of nanowires. GI-XRD and Raman spectroscopies were used to confirm the crystalline structure of the material. Different batches of sensors have been prepared, and their sensing performances towards different gas species such as carbon monoxide, ethanol, acetone and hydrogen have been explored. NiO nanowire sensors show interesting and promising performances towards hydrogen.

  12. Influences of depletion potential on vapor-liquid critical point metastability

    NASA Astrophysics Data System (ADS)

    Zhou, S.; Liu, G.

    2016-04-01

    Phase behavior of a neutral colloid dispersion is investigated based on an improved Asakura-Oosawa (AO) model. Several observations are made: (i) an increase of solvent fugacity can enlarge the fluid-solid (FS) coexistence region, and this makes fugacity become a powerful factor in tuning a vapor-liquid transition (VLT) critical point metastability. (ii) A reducing of size ratio of the solvent versus colloid particle can enlarge the FS coexistence region as well as lower the VLT critical temperature, and a combination of the two effects makes the size ratio an extremely powerful factor adjusting the VLT critical point metastability. (iii) Existence of a long-range attraction term in the effective colloid potential is not a necessary condition for occurrence of a vapor-solid transition (VST), and short-ranged oscillatory depletion potential also can induce the VST over an even broader temperature range. (iv) Sensitivity of the freezing line on the size ratio is disclosed, and one can make use of the sensitivity to prepare mono-disperse colloid of well-controlled diameter by following a fractionated crystallization scheme; moreover, broadening of the FST coexistence region by raising the solvent fugacity and/or lowering the size ratio has important implication for crystallization process.

  13. Field Emission studies of Silicon nanowires grown by Vapor-Liquid-Solid (VLS) technique

    NASA Astrophysics Data System (ADS)

    Kulkarni, Niraj; Bae, Joonho; Stanley, Scott; Coffee, Shawn; Ekerdt, John; Yao, Zhen; Shih, Chih-Kang

    2004-03-01

    Semiconductor nanowires among other 1-D nanostructures are potential candidates for field emission applications by virtue of their small tip radii and large aspect ratios. In this regard field emission properties of silicon nanowires are investigated. Silicon as a material has processing advantages over others because it has been well researched over the past decades. Silicon nanowires are grown by hot wire chemical vapor deposition (CVD) of disilane at approximately 600 C. The growth takes place via vapor-liquid-solid (VLS) mechanism with a thin film (20 nm) of gold acting as a catalyst. VLS growth enables large area coverage and also offers scalability. Field emission studies of these samples will be reported. Preliminary studies indicate a threshold field of 10-15 V/μ m. As a consequence of VLS growth, the catalyst (gold) resides at the tip of the nanowire and can be etched away by aqua regia. The effect of gold removal on the field emission characteristics will be reported. Silicon also offers an additional degree of freedom in terms of doping to engineer the position of the Fermi level. The effect of doping on the field emission characteristics will also be reported.

  14. Isobar separator for radioactive nuclear beams project

    SciTech Connect

    Davids, C.N.; Nolen, J.A.

    1995-08-01

    In order to produce pure beams of radioactive products emanating from the production target/ion source system, both mass and isobar separation is required. A preliminary mass separation with a resolution {triangle}M/M of approximately 10{sup -3} will select the proper mass beam. An isobar separator is needed because the masses of adjacent isobars are usually quite close, especially for beams near stability. In general, a mass resolution of 5 x 10{sup -5} is needed for isobar separation in the A < 120 region, while a resolution of 3 x 10{sup -5} or better is needed for heavier masses. Magnets are used to obtain mass separation. However, in addition to having mass dispersion properties, magnets also have an equal energy dispersion. This means that an energy variation in the beam cannot be distinguished from a mass difference. This is important because ions emerge from the ion source having a small ({approximately} 10{sup -5} - 10{sup -4}) energy spread. In order to make the system respond only to mass differences, it must be made energy dispersion. This is normally accomplished by using a combination of electric and magnetic fields. The most convenient way of doing this is to use an electric deflection following the magnet separator. A preliminary isobar separator which achieves a mass resolution of 2.7 x 10{sup -5} is shown in Figure I-38. It uses two large 60{degrees} bending magnets to obtain a mass dispersion of 140 mm/%, and four electric dipoles with bending angles of 39{degrees} to cancel the energy dispersion. Sextupole and octupole correction elements are used to reduce the geometrical aberrations.

  15. Isothermal vapor-liquid equilibria for 1,1,1,2-tetrafluoroethane + propane and propane + 1,1,1,-trifluoroethane at 283.18 K

    SciTech Connect

    Stryjek, R.; Bobbo, S.; Camporese, R.

    1998-03-01

    Isothermal vapor-liquid equilibria (VLE) for the binary systems 1,1,1,2-tetrafluoroethane (R134a) + propane (R290) and propane + 1,1,1-trifluoroethane (R143a) were measured at 283.18 K using a recirculation apparatus in which the vapor phase was forced through the liquid. The phase composition at equilibrium was measured by gas chromatography, calibrating its response using gravimetrically prepared mixtures. The data were correlated using the Carnahan-Starling-De Santis and Peng-Robinson equations of state. The authors found positive homoazeotropes for R134a (1) + R290 (2) at a pressure P = 1,000.5 kPa and a composition x{sub 1} = 0.386, and for R290 (1) + R143a (2) at P = 796 kPa and x{sub 1} = 0.363. For the R134a + R290 there was a valid consistency with the values reported in the literature.

  16. Vapor-liquid equilibria for the systems difluoromethane + hydrogen fluoride, dichlorodifluoromethane + hydrogen fluoride, and chlorine + hydrogen fluoride

    SciTech Connect

    Kang, Y.W.

    1998-01-01

    Isothermal vapor-liquid equilibria for difluoromethane + hydrogen fluoride, dichlorodifluoromethane + hydrogen fluoride, and chlorine + hydrogen fluoride have been measured. The experimental data for the binary systems are correlated with the NRTL equation with the vapor-phase association model for the mixtures containing hydrogen fluoride, and the relevant parameters are presented. The binary system difluoromethane + hydrogen fluoride forms a homogeneous liquid phase, and the others form minimum boiling heterogeneous azeotropes at the experimental conditions.

  17. Whisker reinforced structural ceramics: Progress in the VLS growth and use of long silicon carbide whiskers. [Vapor-liquid-solid

    SciTech Connect

    Gac, F.D.; Shalek, P.D.; Parkinson, W.J.; Edwards, C.; Price, J.B.

    1987-01-01

    A VLS (vapor-liquid-solid) whisker growth process, optimized for the production of short (approx.10 mm lengths) SiC whiskers, was modified to produce greater than or equal to 25 mm long whiskers. In conjunction with this modification, a plan was developed for incorporating an artificial-intelligence system to enhance the whisker growth process. An oriented whisker ribbon was produced from the long whiskers, as a step toward the development of a staple whisker yarn.

  18. Rational Concept for Designing Vapor-Liquid-Solid Growth of Single Crystalline Metal Oxide Nanowires.

    PubMed

    Klamchuen, Annop; Suzuki, Masaru; Nagashima, Kazuki; Yoshida, Hideto; Kanai, Masaki; Zhuge, Fuwei; He, Yong; Meng, Gang; Kai, Shoichi; Takeda, Seiji; Kawai, Tomoji; Yanagida, Takeshi

    2015-10-14

    Metal oxide nanowires hold great promise for various device applications due to their unique and robust physical properties in air and/or water and also due to their abundance on Earth. Vapor-liquid-solid (VLS) growth of metal oxide nanowires offers the high controllability of their diameters and spatial positions. In addition, VLS growth has applicability to axial and/or radial heterostructures, which are not attainable by other nanowire growth methods. However, material species available for the VLS growth of metal oxide nanowires are substantially limited even though the variety of material species, which has fascinating physical properties, is the most interesting feature of metal oxides. Here we demonstrate a rational design for the VLS growth of various metal oxide nanowires, based on the "material flux window". This material flux window describes the concept of VLS nanowire growth within a limited material flux range, where nucleation preferentially occurs only at a liquid-solid interface. Although the material flux was previously thought to affect primarily the growth rate, we experimentally and theoretically demonstrate that the material flux is the important experimental variable for the VLS growth of metal oxide nanowires. On the basis of the material flux window concept, we discover novel metal oxide nanowires, composed of MnO, CaO, Sm2O3, NiO, and Eu2O3, which were previously impossible to form via the VLS route. The newly grown NiO nanowires exhibited stable memristive properties superior to conventional polycrystalline devices due to the single crystallinity. Thus, this VLS design route offers a useful guideline for the discovery of single crystalline nanowires that are composed of functional metal oxide materials. PMID:26372675

  19. Vapor-liquid equilibria for copolymer+solvent systems: Effect of intramolecular repulsion

    SciTech Connect

    Gupta, R.B.; Prausnitz, J.M.

    1995-03-01

    Role of intramolecular interactions in blend miscibility is well documented for polymer+copolymer mixtures. Some copolymer+polymer mixtures are miscible although their corresponding homopolymers are not miscible; for example, over a range of acrylonitrile content, styrene/acrylonitrile copolymers are miscible with poly(methyl methacrylate) but neither polystyrene nor polyacrylonitrile is miscible with poly(methyl methacrylate). Similarly, over a composition range, butadiene/acrylonitrile copolymers are miscible with poly(vinyl chloride) while none of the binary combinations of the homopolymers [polybutadiene, polyacrylonitrile, and poly(vinyl chloride)] are miscible. This behavior has been attributed to ``intramolecular repulsion`` between unlike copolymer segments. We have observed similar behavior in vapor-liquid equilibria (VLE) of copolymer+solvent systems. We find that acrylonitrile/butadiene copolymers have higher affinity for acetonitrile solvent than do polyacrylonitrile or polybutadiene. We attribute this non-intuitive behavior to ``intramolecular repulsion`` between unlike segments of the copolymer. This repulsive interaction is weakened when acetonitrile molecules are in the vicinity of unlike copolymer segments, favoring copolymer+solvent miscibility. We find similar behavior when acetonitrile is replaced by methyl ethyl ketone. To best knowledge, this effect has not been reported previously for VLE. We have obtained VLE data for mixtures containing a solvent and a copolymer as a function of copolymer composition. It appears that, at a given solvent partial pressure, there may be copolymer composition that yields maximum absorption of the solvent. This highly non-ideal VLE phase behavior may be useful for optimum design of a membrane for a separation process.

  20. Correlation of Zeno (Z = 1) line for supercritical fluids with vapor-liquid rectilinear diameters

    SciTech Connect

    Ben-Amotz, D.; Herschbach, D.R.

    1996-08-01

    For a wide range of substances, extending well beyond the regime of corresponding states behavior, the contour in the temperature-density plane along which the compressibility factor Z = P/{rho}kT is the same as for an ideal gas is nearly linear. This Z = 1 contour, termed the Zeno line, begins deep in the liquid region and ascends as the density decreases to the Boyle point of the supercritical fluid, specified by the temperature T{sub B} for which (dZ/d{rho}){sub T} = 0 as {rho} {r_arrow} 0; equivalent, at T{sub B} the second virial coefficient vanishes. The slope of the Z = 1 line is {minus}B{sub 3}/(dB{sub 2}/dT), in terms of the third virial coefficient and the derivative of the second, evaluated at T{sub B}. Previous work has examined the Zeno line as a means to extend corresponding states and to enhance other practical approximations. Here the authors call attention to another striking aspect, a strong correlation with the line of rectilinear diameters defined by the average of the subcritical vapor and liquid densities. This correlation is obeyed well by empirical data for many substances and computer simulations for a Lennard-jones potential; the ratios of the intercepts and slopes for the Zeno and rectilinear diameter liens are remarkably close to those predicted by the van der Waals equation, 8/9 and 16/9, respectively. Properties of the slightly imperfect fluid far above the critical point thus implicitly determine the diameter of the vapor-liquid coexistence curve below the critical point.

  1. Vapor-Liquid Partitioning of Iron and Manganese in Hydrothermal Fluids: An Experimental Investigation with Application to the Integrated Study of Basalt-hosted Hydrothermal Systems

    NASA Astrophysics Data System (ADS)

    Pester, N. J.; Seyfried, W. E.

    2010-12-01

    The chemistry of deep-sea hydrothermal vent fluids, expressed at the seafloor, reflects a complex history of physicochemical reactions. After three decades of field and experimental investigations, the processes of fluid-mineral equilibria that transform seawater into that of a typical “black smoker” are generally well described in the literature. Deep crustal fluids, when encountering a given heat source that ultimately drives hydrothermal circulation, routinely intersect the two-phase boundary. This process results in the nearly ubiquitous observations of variable salinity in vent fluids and is often a secondary driver of circulation via the evolution of a more buoyant (i.e. less saline) phase. Phase separation in chemically complex fluids results in the partitioning of dissolved species between the two evolved phases that deviates from simple charge balance calculations and these effects become more prominent with increasing temperature and/or decreasing pressure along the two-phase envelope. This process of partitioning has not been extensively studied and the interplay between the effects of phase separation and fluid-mineral equilibrium are not well understood. Most basalt-hosted hydrothermal systems appear to enter a steady state mode wherein fluids approach the heat source at depth and rise immediately once the two-phase boundary is met. Thus, venting fluids exhibit only modest deviations from seawater bulk salinity and the effects of partitioning are likely minor for all but the most volatile elements. Time series observations at integrated study sites, however, demonstrate dynamic changes in fluid chemistry following eruptions/magmatic events, including order of magnitude increases in gas concentrations and unexpectedly high Fe/Cl ratios. In this case, the time dependence of vapor-liquid partitioning relative to fluid-mineral equilibrium must be considered when attempting to interpret changes in subsurface reaction conditions. The two-phase region of

  2. Isospin purity in the A=42 isobars

    SciTech Connect

    Orce, J.N.; McKay, C.J.; Choudry, S.N.; Lesher, S.L.; Mynk, M.; Bandyopadhyay, D.; Yates, S.W.; McEllistrem, M.T.; Petkov, P.

    2004-09-13

    The lifetime of the first 2{sub T=1}{sup +} state in 42Sc has been measured as 74(16) fs. This result gives a value for the isoscalar matrix element of M0=6.63(76). From the mirror nuclei, 42Ca and 42Ti, the isoscalar matrix element is given as 7.15(48) W.u., confirming isospin purity in the A=42 isobars.

  3. Isobar Separator for Anions: Current status

    NASA Astrophysics Data System (ADS)

    Alary, Jean-François; Javahery, Gholamreza; Kieser, William; Zhao, Xiao-Lei; Litherland, Albert; Cousins, Lisa; Charles, Christopher

    2015-10-01

    The Isobar Separator for Anions (ISA) is an emerging separation technique of isobars applied first to the selective removal of 36S from 36Cl, achieving a relative suppression ratio of 6 orders of magnitude. Using a radio-frequency quadrupole (RFQ) column incorporating low energy gas cells, this innovative technique enables the use of a wide range of low energy ion-molecule reactions and collisional-induced dissociation processes for suppressing specific atomic of molecular anions with a high degree of selectivity. Other elemental pairs (analyte/isobar) successfully separated at AMS level include Ca/K, Sr/(Y, Zr), Cs/Ba, Hf/W and Pu/U. In view of these initial successes, an effort to develop a version of the ISA that can be used as a robust technique for routine AMS analysis has been undertaken. We will discuss the detailed layout of a practical ISA and the functional requirements that a combined ISA/AMS should meet. These concepts are currently being integrated in a pre-commercial ISA system that will be installed soon at the newly established A.E. Lalonde Laboratory in Ottawa, Canada.

  4. Synthesis and characterization of group IV semiconductor nanowires by vapor-liquid-solid growth

    NASA Astrophysics Data System (ADS)

    Lew, Kok-Keong

    There is currently intense interest in one-dimensional nanostructures, such as nanotubes and nanowires, due to their potential to test fundamental concepts of dimensionality and to serve as building blocks for nanoscale devices. Vapor-liquid-solid (VLS) growth, which is one of the most common fabrication methods, has been used to produce single crystal semiconductor nanowires such as silicon (Si), germanium (Ge), and gallium arsenide (GaAs). In the VLS growth of Group IV semiconductor nanowires, a metal, such as gold (Au) is used as a catalyst agent to nucleate whisker growth from a Si-containing (silane (SIH4)) or Ge-containing vapor (germane (GeH 4)). Au and Si/Ge form a liquid alloy that has a eutectic temperature of around 360°C, which, upon supersaturation, nucleates the growth of a Si or Ge wire. The goal of this work is to develop a more fundamental understanding of VLS growth kinetics and intentional doping of Group IV semiconductor nanowires in order to better control the properties of the nanowires. The fabrication of p-type and n-type Si nanowires will be studied via the addition of dopant gases such as diborane (B2H 6), trimethylboron (TMB), and phosphine (PH3) during growth. The use of gaseous dopant sources provides more flexibility in growth, particularly for the fabrication of p-n junctions and structures with axial dopant variations (e.g. p+-p- p+). The study is then extended to fabricate SiGe alloy nanowires by mixing SiH4 and GeH4. Bandgap engineering in Si/SiGe heterostructures can lead to novel devices with improved performance compared to those made entirely of Si. The scientific findings will lead to a better understanding of the fabrication of Si/SiGe axial and radial heterostructure nanowires for functional nanowire device structures, such as heterojunction bipolar transistors (HBTs) and high electron mobility transistors (HEMTs). Eventually, the central theme of this research is to provide a scientific knowledge base and foundation for

  5. Growth of epitaxial silicon and germanium nanowires using the gold catalyzed vapor-liquid-solid mechanism

    NASA Astrophysics Data System (ADS)

    Dailey, Eric J.

    The growth of silicon and germanium nanowires and their nanowire heterostructures has been investigated using the gold catalyzed vapor-liquid-solid (VLS) mechanism. The Au catalyst particles were deposited under ultra high vacuum (UHV) conditions onto vicinal Si(111) surfaces using physical vapor deposition. Nanowires were grown in a home built UHV-chemical vapor deposition (CVD) chamber using silane, disilane, germane, and digermane as gas precursors. Silicon nanowire morphology was determined to be dependent on the stability of the gold catalyst particle at the tip of the nanowire. Specifically, silicon nanowires grow along <111> orientations when gold wets the nanowire sidewalls and along <112> orientations when gold does not wet the nanowire sidewalls except under a very narrow pressure range. The dependence of gold coverage on CVD parameters on the sidewalls of <111> and <112> silicon nanowires was also determined revealing a liquid metal wetting of cylinders phenomenon. A new "seedless" VLS mechanism for nanowire growth was also determined in which the Stranski-Krastanov planar gold layer on Si(111) dewets under certain CVD conditions resulting in 15 nm diameter gold seeds that then form nanowires via the VLS mechanism. Both core/shell and axial nanowire heterostructures were also investigated with a focus on the effect of nanowire orientation on heterostructure formation. For core/shell heterostructures, only the <110> germanium core/silicon shell heterostructures were determined to form with smooth shell deposition while all other orientations underwent shell roughening. Various germanium core diameters and silicon shell thicknesses for <110> germanium core/silicon shell heterostructures were analyzed to determine the effect of nanowire diameter on shell coherency limits and to determine the strain within the nanowire heterostructures. Lastly, axial nanowire heterostructures were investigated to determine the ability to form axial heterostructures using

  6. Experimental measurements of vapor-liquid equilibria of the H2O + CO2 + CH4 ternary system

    USGS Publications Warehouse

    Qin, J.; Rosenbauer, R.J.; Duan, Zhenhao

    2008-01-01

    Reported are the experimental measurements on vapor-liquid equilibria in the H2O + CO2 + CH4 ternary system at temperatures from (324 to 375) K and pressures from (10 to 50) MPa. The results indicate that the CH4 solubility in the ternary mixture is about 10 % to 40 % more than that calculated by interpolation from the Henry's law constants of the binary system, H2O + CH4, and the solubility of CO2 is 6 % to 20 % more than what is calculated by the interpolation from the Henry's law constants of the binary mixture, H 2O + CO2. ?? 2008 American Chemical Society.

  7. Engineering scale development of the Vapor-Liquid-Solid (VLS) process for the production of silicon carbide fibrils

    SciTech Connect

    Hollar, W.E. Jr.; Mills, W.H.

    1993-09-01

    Vapor-liquid-solid (VLS)SiC fibrils are used as reinforcement in ceramic matrix composites (CMC). A program has been completed for determining process scaleup parameters and to produce material for evaluation in a CMC. The scaleup is necessary to lower production cost and increase material availability. Scaleup parameters were evaluated in a reactor with a vertical dimension twice that of the LANL reactor. Results indicate that the scaleup will be possible. Feasibility of recycling process gas was demonstrated and the impact of postprocessing on yields determined.

  8. Effect of cooling time on the vapor liquid solid based growth of gold-catalyzed bismuth nanorods

    NASA Astrophysics Data System (ADS)

    Acharya, Susant Kumar; Rai, Alok Kumar; Kim, Gil-Sung; Hyung, Jung-Hwan; Ahn, Byung-Guk; Lee, Sang-Kwon

    2012-01-01

    Deposition of single crystalline bismuth nanorods (Bi NRs) using a thermal evaporation method through vapor-liquid-solid (VLS) mechanism is reported here and the effect of sample cooling time on the growth of Bi NRs is investigated. Deposited Bi NRs have diameters varying from 100 to 400 nm and lengths extending to ∼3 μm in the (012) growth direction. Morphological observation indicated that the length and density of Bi NRs are strongly coupled with prolonged cooling time. A growth mechanism is suggested and discussed to describe the growth of single crystalline Bi NRs based on the morphological observations as a function of cooling temperature and time.

  9. About the equilibrium speed of sound in a liquid with gas-vapor bubbles

    NASA Astrophysics Data System (ADS)

    Gubaidullin, D. A.; Gubaidullina, D. D.; Fedorov, Yu V.

    2016-01-01

    The general expression of an equilibrium velocity of a sound in vapor-gas-liquid mixtures is presented and influence of concentration of vapor and a volume content of bubbles on the received expression is analyzed. In special cases, for gas-liquid and vapor-liquid mixtures expressions of an equilibrium velocity are presented and the satisfactory consent of the received expressions with known experimental data is discovered.

  10. Delta-Isobar magnetic form factor in QCD

    SciTech Connect

    Belyaev, Vladimir

    1993-01-01

    We consider the QCD sum rules approach for Delta-isobar magnetic form factor in the infra-red region $0isobar magnetic moment.

  11. The system NaCl-H2O: relations of vapor-liquid near the critical temperature of water and of vapor-liquid-halite from 300° to 500°C

    USGS Publications Warehouse

    Bischoff, James L.; Rosenbauer, Robert J.; Pitzer, Kenneth S.

    1986-01-01

    Vapor-liquid relations (P-T-x) for the system NaCl-H2O were determined experimentally at temperatures spanning the critical temperature of water (Tc), the lowest temperature in the system at which critical behavior occurs. In addition, vapor-liquid-halite P-T-x(vapor) relations were determined from 300° to 500°C. Results show that at 373.0°C, immediately below Tc, the vapor side of the isothermal vaporliquid P-x boundary has a shape quite different from that previously conceived. The NaCl content of the vapor increases with pressure in a smooth manner from the pressure of the three-phase assemblage (135 bars, 0.0029% NaCl), to a pressure just below that of the vapor pressure of pure water (0.012% NaCl at 184 bars). Above this pressure the boundary abruptly reverses and projects asymptotically to 0% NaCl in a beak-like shape at 218 bars, the vapor pressure of pure water. At 375.5°, slightly above Tc, the asymptote disappears, and is replaced by a rounded nose. At progressively higher temperatures, the nose disappears and by 380°C the familiar symmetrical bell-shaped curve predominates with the critical point defined by the top of the bell. The P-T curve of the three-phase assemblage determined in the present study is in agreement with previous workers. The NaCl content of the three-phase vapor, however, is much higher than some literature values at temperatures above 410°C.

  12. Vertically Aligned Ge Nanowires on Flexible Plastic Films Synthesized by (111)-Oriented Ge Seeded Vapor-Liquid-Solid Growth.

    PubMed

    Toko, Kaoru; Nakata, Mitsuki; Jevasuwan, Wipakorn; Fukata, Naoki; Suemasu, Takashi

    2015-08-19

    Transfer-free fabrication of vertical Ge nanowires (NWs) on a plastic substrate is demonstrated using a vapor-liquid-solid (VLS) method. The crystal quality of Ge seed layers (50 nm thickness) prepared on plastic substrates strongly influenced the VLS growth morphology, i.e., the density, uniformity, and crystal quality of Ge NWs. The metal-induced layer exchange yielded a (111)-oriented Ge seed layer at 325 °C, which allowed for the VLS growth of vertically aligned Ge NWs. The Ge NW array had almost the same quality as that formed on a bulk Ge(111) substrate. Transmission electron microscopy demonstrated that the Ge NWs were defect-free single crystals. The present investigation paves the way for advanced electronic optical devices integrated on a low-cost flexible substrate. PMID:26230716

  13. Structural and electronic properties of InN nanowire network grown by vapor-liquid-solid method

    SciTech Connect

    Barick, B. K. E-mail: subho-dh@yahoo.co.in; Dhar, S. E-mail: subho-dh@yahoo.co.in; Rodríguez-Fernández, Carlos; Cantarero, Andres

    2015-05-15

    Growth of InN nanowires have been carried out on quartz substrates at different temperatures by vapor-liquid-solid (VLS) technique using different thicknesses of Au catalyst layer. It has been found that a narrow window of Au layer thickness and growth temperature leads to multi-nucleation, in which each site acts as the origin of several nanowires. In this multi-nucleation regime, several tens of micrometer long wires with diameter as small as 20 nm are found to grow along [112{sup -}0] direction (a-plane) to form a dense network. Structural and electronic properties of these wires are studied. As grown nanowires show degenerate n-type behavior. Furthermore, x-ray photoemission study reveals an accumulation of electrons on the surface of these nanowires. Interestingly, the wire network shows persistence of photoconductivity for several hours after switching off the photoexcitation.

  14. ``Seedless'' vapor-liquid-solid growth of Si and Ge nanowires: The origin of bimodal diameter distributions

    NASA Astrophysics Data System (ADS)

    Dailey, Eric; Drucker, Jeff

    2009-03-01

    We identify a previously uncharacterized vapor-liquid-solid growth mode that can produce small diameter, epitaxial ⟨110⟩ oriented Si and Ge nanowires (NWs). Disilane or digermane pyrolysis evolves H2 causing the monolayer thick Au/Si(111) layer between three dimensional Au seeds to dewet and form small Au islands. Under some conditions, these small islands facilitate "seedless" growth of small diameter NWs distinct from larger NWs that grow from the deposited seeds leading to a bimodal diameter distribution. We identify the precursor pressures and growth temperature regimes for which Si and Ge NW growth occurs in the absence of deposited seeds from the dewetted Au/Si(111) layer.

  15. Vapor-liquid-solid growth of GaN nanowires by reactive sputtering of GaAs

    NASA Astrophysics Data System (ADS)

    Mohanta, P.; Chaturvedi, P.; Major, S. S.; Srinivasa, R. S.

    2013-02-01

    Uniformly distributed nanosized Au-Ga alloy particles were formed on ultrathin Au coated quartz substrate by sputtering of GaAs with argon at 700 °C. Subsequent deposition of GaN by reactive sputtering of GaAs in 100 % nitrogen results in the growth of GaN nanowires. X-ray diffraction analysis confirmed the formation of hexagonal GaN. Field emission gun scanning electron microscopy studies show that the nanowires are of average length 400±50 nm and average diameter 40±5 nm. The presence of spherical Au-Ga nanoparticles of diameter ˜ 50 nm at the top of the nanowires suggests that the growth takes place by vapor-liquid-solid mechanism.

  16. Combined effect of carbon dioxide and sulfur on vapor-liquid partitioning of metals in hydrothermal systems

    NASA Astrophysics Data System (ADS)

    Kokh, Maria A.; Lopez, Mathieu; Gisquet, Pascal; Lanzanova, Aurélie; Candaudap, Frédéric; Besson, Philippe; Pokrovski, Gleb S.

    2016-08-01

    Although CO2 is a ubiquitous volatile in geological fluids typically ranging from a few to more than 50 wt%, its effect on metal vapor-liquid fractionation during fluid boiling and immiscibility phenomena in the Earth's crust remains virtually unknown. Here we conducted first experiments to quantify the influence of CO2 on the partition of different metals in model water + salt + sulfur + CO2 systems at 350 °C and CO2 pressures up to 100 bar, which are typical conditions of formation of many hydrothermal ore deposits. In addition, we performed in situ Raman spectroscopy measurements on these two-phase systems, to determine sulfur and carbon speciation in the liquid and vapor phases. Results show that, in S-free systems and across a CO2 concentration range of 0-50 wt% in the vapor phase, the absolute vapor-liquid partitioning coefficients of metals (Kvap/liq = Cvap/Cliq, where C is the mass concentration of the metal in the corresponding vapor and liquid phase) are in the range 10-6-10-5 for Mo; 10-4-10-3 for Na, K, Cu, Fe, Zn, Au; 10-3-10-2 for Si; and 10-4-10-1 for Pt. With increasing CO2 from 0 to 50 wt%, Kvap/liq values decrease for Fe, Cu and Si by less than one order of magnitude, remain constant within errors (±0.2 log unit) for Na, K and Zn, and increase by 0.5 and 2 orders of magnitude, respectively for Au and Pt. The negative effect of CO2 on the partitioning of some metals is due to weakening of hydration of chloride complexes of some metals (Cu, Fe) in the vapor phase and/or salting-in effects in the liquid phase (Si), whereas both phenomena are negligible for complexes of other metals (Na, K, Zn, Mo). The only exception is Pt (and in a lesser extent Au), which partitions significantly more to the vapor of S-free systems in the presence of CO2, likely due to formation of volatile carbonyl (CO) complexes. In the S-bearing system, with H2S content of 0.1-1.0 wt% in the vapor, Kvap/liq values of Cu, Fe, Mo, and Au are in the range 0.01-0.1, those of Pt 0

  17. Vapor-liquid equilibria for the system benzene-thiophene-methanol

    SciTech Connect

    Triday, J.O.; Rodriguez, P.

    1985-01-01

    Isothermal vapor pressure data over the whole range of composition were obtained for the system benzene-thiophene-methanol. Data were taken at temperatures of 35, 40, and 45 /sup 0/C by using a static equilibrium cell. The systems benzene-methanol and thiophene-methanol are highly nonideal, while the system benzene-thiophene shows a very small deviation from ideality. The models suggested by Wilson and by Renon and Prausnitz (NRTL) and the modified equation of Abrams and Prausnitz (UNIQUAC) were used in the reduction of data. Physical parameters of these equations obtained from the binary data were used to predict the ternary system. The Wilson equation gives the best fit for the binary as well as the ternary data. Also, this equation gives the best prediction for the ternary system.

  18. Isobaric Labeling-Based Relative Quantification in Shotgun Proteomics

    PubMed Central

    2015-01-01

    Mass spectrometry plays a key role in relative quantitative comparisons of proteins in order to understand their functional role in biological systems upon perturbation. In this review, we review studies that examine different aspects of isobaric labeling-based relative quantification for shotgun proteomic analysis. In particular, we focus on different types of isobaric reagents and their reaction chemistry (e.g., amine-, carbonyl-, and sulfhydryl-reactive). Various factors, such as ratio compression, reporter ion dynamic range, and others, cause an underestimation of changes in relative abundance of proteins across samples, undermining the ability of the isobaric labeling approach to be truly quantitative. These factors that affect quantification and the suggested combinations of experimental design and optimal data acquisition methods to increase the precision and accuracy of the measurements will be discussed. Finally, the extended application of isobaric labeling-based approach in hyperplexing strategy, targeted quantification, and phosphopeptide analysis are also examined. PMID:25337643

  19. Theoretical study of vapor-liquid homogeneous nucleation using stability analysis of a macroscopic phase.

    PubMed

    Carreón-Calderón, Bernardo

    2012-10-14

    Stability analysis is generally used to verify that the solution to phase equilibrium calculations corresponds to a stable state (minimum of the free energy). In this work, tangent plane distance analysis for stability of macroscopic mixtures is also used for analyzing the nucleation process, reconciling thus this analysis with classical nucleation theories. In the context of the revised nucleation theory, the driving force and the nucleation work are expressed as a function of the Lagrange multiplier corresponding to the mole fraction constraint from the minimization problem of stability analysis. Using a van der Waals fluid applied to a ternary mixture, Lagrange multiplier properties are illustrated. In particular, it is shown how the Lagrange multiplier value is equal to one on the binodal and spinodal curves at the same time as the driving force of nucleation vanishes on these curves. Finally, it is shown that, on the spinodal curve, the nucleation work from the revised and generalized nucleation theories are characterized by two different local minima from stability analysis, irrespective of any interfacial tension models. PMID:23061836

  20. The ILIAS project for selective isobar suppression by laser photodetachment

    NASA Astrophysics Data System (ADS)

    Forstner, Oliver; Andersson, Pontus; Hanstorp, Dag; Lahner, Johannes; Martschini, Martin; Pitters, Johanna; Priller, Alfred; Steier, Peter; Golser, Robin

    2015-10-01

    Laser photodetachment is the process when the extra electron of a negative ion is removed by means of laser radiation. This can happen only if the photon energy is larger than the electron affinity of the ion. The process can be used in mass spectrometry to selectively suppress unwanted isobars, provided that the electron affinity of the unwanted isobar is lower than that of the isobar under investigation. At the Ion Laser InterAction Setup (ILIAS) at the University of Vienna laser photodetachment of negative atomic and molecular ions is studied and its applicability for selective isobar suppression in accelerator mass spectrometry (AMS) is evaluated. The setup provides mass separated beams of negative ions with energies up to 30 keV. Negative ions are produced in a Middleton type cesium sputter ion source, mass selected and overlapped with a strong continuous wave laser beam. In order to extend the interaction time of ions and laser, the ion beam is decelerated to thermal energies in a gas-filled radio frequency quadrupole cooler. For an appropriate choice of the photon energy, unwanted isobars are neutralized while the isobar of interest is unaffected and remains negatively charged. A description of the ILIAS setup and results from the commissioning phase of the RFQ cooler are presented. Up to 8% ion beam transmission could be achieved after a recent redesign of the extraction system. Furthermore first results of photodetachment experiments of 63Cu- within the RFQ cooler are presented.

  1. Vapor-liquid equilibria of copolymer + solvent and homopolymer + solvent binaries: New experimental data and their correlation

    SciTech Connect

    Gupta, R.B.; Prausnitz, J.M.

    1995-07-01

    Sixty-four isothermal data sets for vapor-liquid equilibria (VLE) for polymer + solvent binaries have been obtained using a gravimetric sorption technique, in the range of 23.5--80 C. Solvents studied were acetone, acetonitrile, 1-butanol, 1,2-dichloroethane, chloroform, cyclohexane, hexane, methanol, octane, pentane, and toluene. Copolymers studied were poly(acrylonitrile-co-butadiene), poly(styrene-co-acrylonitrile), poly(styrene-co-butadiene), poly(styrene-co-butyl methacrylate), poly(vinyl acetate-co-ethylene), and poly(vinyl acetate-co-vinyl chloride). All copolymers were random copolymers. Some homopolymers were also studied: polyacrylonitrile, polybutadiene, poly(butyl methacrylate), poly(ethylene oxide), polystyrene, and poly(vinyl acetate). The composition of the copolymer may have a surprising effect on VLE. Normally, deviation from ideal behavior lies between those of the constituent homopolymers, according to the copolymer composition, as observed for cyclohexane + poly(ethylene-co-vinyl acetate) and chloroform + poly(styrene-co-butyl methacrylate). However, the strong nonideal behavior observed for systems containing hydrocarbons and poly(butadiene-co-acrylonitrile) shows that the effect of acrylonitrile is in excess of that expected form the copolymer composition. The perturbed hard-sphere chain (PHSC) equation of state was used to represent VLE of the copolymer solutions studied here.

  2. Ab initio potential energy surface for methane and carbon dioxide and application to vapor-liquid coexistence

    NASA Astrophysics Data System (ADS)

    Pai, Sung Jin; Bae, Young Chan

    2014-08-01

    A six-dimensional intermolecular potential energy surface for a rigid methane (CH4) and carbon dioxide (CO2) dimer was developed from the counterpoise-corrected supermolecular approach at the CCSD(T) level of theory. A total of 466 grid points distributed to 46 orientations were calculated from the complete basis set limit extrapolation based on up to aug-cc-pVQZ basis set. A modified site-site pair potential function was proposed for rapid representation of the high level ab initio calculations. A nonadditive three-body interaction was represented by the Axilrod-Teller-Muto expression for mixtures with the polarizability and the London dispersion constant of each molecule. Second to fourth virial coefficients of CH4 and CO2 mixtures were calculated using both the Mayer sampling Monte Carlo method and the present potential functions. The virial equation of state derived from these coefficients was used to predict the pVT values and showed good agreement with experimental data below 200 bar at 300 K. The vapor-liquid coexistence curves of pure CH4, CO2 and their mixtures were presented with the aid of Gibbs ensemble Monte Carlo simulations. The predicted tie lines agreed with the experimental data within the uncertainties up to near the critical point.

  3. Group V sensitive vapor-liquid-solid growth of Au-catalyzed and self-catalyzed III-V nanowires

    NASA Astrophysics Data System (ADS)

    Dubrovskii, Vladimir G.

    2016-04-01

    We present a new theoretical model that treats the group V sensitive growth rates and structures of Au-catalyzed and self-catalyzed III-V nanowires within a single kinetic picture. It is shown that Au-catalyzed III-V nanowires can grow with a time-independent radius within a wide range of parameters. At high V/III flux ratios, the vapor-liquid-solid growth of Au catalyzed III-V nanowires is controlled by surface diffusion of the group III adatoms, while at low V/III flux ratios it becomes nucleation-limited. Conversely, self-catalyzed III-V nanowires cannot grow with a time-independent droplet size and instead such nanowires may either swell or shrink or converge to a certain stationary radius depending on the V/III flux ratio. Quite importantly, the results are presented in a concise analytical form which is convenient for comparison with experimental data or prior theoretical works. We demonstrate how the model fits the data obtained previously for Au- and Ga-catalyzed GaAs nanowires.

  4. Essential role of catalysts (Mn, Au, and Sn) in the vapor liquid solid growth kinematics of ZnS nanowires

    SciTech Connect

    Rehman, S.; Shehzad, M. A.; Hafeez, M.; Bhatti, A. S.

    2014-01-14

    In this paper, we demonstrate that surface energy of the catalyst is a vital parameter for the growth rate, self doping of the self assembled nanowires synthesized by employing vapor liquid solid growth technique. The synthesis of ZnS nanowires was done by selectively using three different catalysts (Mn, Au, and Sn), where Au, is the most common catalyst, was used as a reference. The distinctive difference in the growth rate was due to the surface energy of the metal alloy droplet and the interface energies, as explained theoretically using thermodynamic approach. We have found that the activation energy of diffusion of (Zn, S) species in the catalyst droplet was low in Sn (0.41 eV for Zn and 0.13 eV for S) and high in Mn (1.79 eV for Zn and 0.61 eV for S) compared to Au (0.62 eV for Zn and 0.21 eV for S) catalyzed ZnS nanostructures. The thermodynamic calculations predicted the growth rates of Sn (7.5 nm/s) catalyzed nanowires was faster than Au (5.1 nm/s) and Mn (4.6 nm/s) catalyzed ZnS nanostructures, which were in agreement with the experimental results. Finally, the location of the catalyst as dopant in the grown nanostructure was predicted and compared with experimental observations.

  5. Vapor-liquid equilibria for methanol + ethanol + calcium chloride, + ammonium iodide, and + sodium iodide at 298.15 K

    SciTech Connect

    Yamamoto, Hideki; Terano, Tamotsu; Nishi, Yasuharu; Tokunaga, Junji

    1995-03-01

    Recently, an alternative extractive distillation using a salt as extractive solvent has attracted attention. Vapor-liquid equilibria for methanol + ethanol + CaCl{sub 2}, + NH{sub 4}I, and + NaI were measured at 298.15 {+-} 0.05 K using a static method. The data obtained in this apparatus were confirmed by comparison with the literature data of ethanol + water and ethanol + water + CaCl{sub 2} and tested for thermodynamic consistency. Any salt used in this work exerted salting-in effect on the methanol + ethanol system, the magnitude of which was CaCl{sub 2} > NaI > NH{sub 4}I. The observed data were correlated by use of Hala`s equation, and {beta} was determined for each system. The calculated result of each system reproduced experimental data within an accuracy of {+-}2.12% in vapor-phase mole fraction. From the results of comparison of {beta} obtained in this work with the kind of salt additive for methanol + ethanol and ethanol + water systems, it was found that {beta} depended mainly on the kind of salt but not on the kind of solvent mixture. The application of Hala`s model for an alcohol + alcohol + salt system was confirmed at a temperature of 298.15 K.

  6. Toluene Diisocyanate Reactivity with Glutathione Across a Vapor/Liquid Interface and Subsequent Transcarbamoylation of Human Albumin

    PubMed Central

    Wisnewski, Adam V; Hettick, Justin M.; Siegel, Paul D.

    2012-01-01

    Glutathione has previously been identified as a reaction target for toluene diisocyanate (TDI) in vitro and in vivo, and has been suggested to contribute to toxic and allergic reactions to exposure. In this study, the reactivity of reduced glutathione (GSH) with TDI in vitro was further investigated using a mixed phase (vapor/liquid) exposure system to model the in vivo biophysics of exposure in the lower respiratory tract. HPLC/MS/MS was used to characterize the observed reaction products. Under the conditions tested, the major reaction products between TDI vapor and GSH were S-linked bis(GSH)-TDI and to a lesser extent mono(GSH)-TDI conjugates (with one N=C=O hydrolyzed). The vapor phase generated GSH-TDI conjugates were capable of transcarbamoylating human albumin in a pH-dependent manner, resulting in changes in the self-protein’s conformation/charge, based on electrophoretic mobility under native conditions. Specific sites of human albumin-TDI conjugation, mediated by GSH-TDI, were identified (Lys73, Lys159, Lys190, Lys199, Lys212, Lys351, Lys136/137, Lys413/414, Lys524/525) and overlap with those susceptible to direct conjugation by TDI. Together, the data extend proof-of-principle for GSH to act as a “shuttle” for a reactive form of TDI, which could contribute to clinical responses to exposure. PMID:21806041

  7. Vapor-liquid activity coefficients for methanol and ethanol from heat of solution data: application to steam-methane reforming.

    PubMed

    Kunz, R G; Baade, W F

    2001-11-16

    This paper presents equations and curves to calculate vapor-liquid phase equilibria for methanol and ethanol in dilute aqueous solution as a function of temperature, using activity coefficients at infinite dilution. These thermodynamic functions were originally derived to assess the distribution of by-product contaminants in the process condensate and the steam-system deaerator of a hydrogen plant [Paper ENV-00-171 presented at the NPRA 2000 Environmental Conference, San Antonio, TX, 10-12 September 2000], but have general applicability to other systems as well. The functions and calculation method described here are a necessary piece of an overall prediction technique to estimate atmospheric emissions from the deaerator-vent when the process condensate is recycled as boiler feed water (BFW) make-up. Having such an estimation technique is of particular significance at this time because deaerator-vent emissions are already coming under regulatory scrutiny in California [Emissions from Hydrogen Plant Process Vents, Adopted 21 January 2000] followed closely elsewhere in the US, and eventually worldwide. The overall technique will enable a permit applicant to estimate environmental emissions to comply with upcoming regulations, and a regulatory agency to evaluate those estimates. It may also be useful to process engineers as a tool to estimate contaminant concentrations and flow rates in internal process streams such as the steam-generating system. Metallurgists and corrosion engineers might be able to use the results for materials selection. PMID:11606240

  8. A convection modified thermal equilibrium in near-critical fluids under microgravity conditions

    NASA Astrophysics Data System (ADS)

    Accary, G.; Raspo, I.; Bontoux, P.; Zappoli, B.

    As the vapor-liquid critical point is approached in zero-gravity, the time it takes for a near-critical fluid cell to reach thermal equilibrium approaches infinity, which necessitates long duration experiments in space. However in microgravity, the convection modifies the thermal equilibrium due to the high density and the hyper-compressibility of a near-critical fluid. Using three-dimensional direct numerical simulations, the aim of this study is to evaluate, in low-gravity conditions, the contribution of the residual convection in reaching the thermal equilibrium and in structuring the temperature field inside a differentially heated enclosure filled with a near-critical fluid.

  9. A cubic equation of state with group contributions for the calculation of vapor-liquid equilibria of mixtures of hydrofluorocarbons and lubricant oils

    SciTech Connect

    Elvassore, N.; Bertucco, A.; Wahlstroem, A.

    1999-05-01

    A method for calculating the vapor-liquid equilibria of mixtures between hydrofluorocarbons and lubricant oils is presented. A cubic equation of state is used containing three parameters: the attractive on, a, the volume parameter, b, and the number of external degrees of freedom per molecule, c. To allow calculation of the parameters of the high molecular weight components, whose critical constants and vapor pressure are unknown, a group-contribution approach is developed for a, b, and c. The extension to mixtures is achieved by applying Huron-Vidal mixing rules. A modified Uniquac model is used to evaluate infinite-pressure activity coefficients. With the proposed method, the density of pure heavy components (such as n-hexadecane and pentaerythritol esters) is predicted as a function of temperature. Vapor-liquid equilibria calculations are presented for binary mixtures between several hydrofluorocarbons and pentaerythritol esters or hexadecane; a comparison with the results obtained by available models is also outlined.

  10. Isothermal vapor-liquid equilibria for the systems 1-chloro-1,1-difluoroethane + hydrogen fluoride, 1,1-dichloro-1-fluoroethane + hydrogen fluoride, and chlorodifluoromethane + hydrogen fluoride

    SciTech Connect

    Kang, Y.W.; Lee, Y.Y.

    1997-03-01

    Isothermal vapor-liquid equilibria for the three binary systems (1-chloro-1,1-difluoroethane + hydrogen fluoride, 1,1-dichloro-1-fluoroethane + hydrogen fluoride, and chlorodifluoromethane + hydrogen fluoride) have been measured. The experimental data for the binary systems are correlated with the NRTL equation with the vapor-phase association model for the mixtures containing hydrogen fluoride, and the relevant parameters are presented. All of the systems form minimum boiling heterogeneous azeotropes.

  11. Vapor-liquid partitioning of alkaline earth and transition metals in NaCl-dominated hydrothermal fluids: An experimental study from 360 to 465 °C, near-critical to halite saturated conditions

    NASA Astrophysics Data System (ADS)

    Pester, Nicholas J.; Ding, Kang; Seyfried, William E.

    2015-11-01

    Multi-phase fluid flow is a common occurrence in magmatic hydrothermal systems; and extensive modeling efforts using currently established P-V-T-x properties of the NaCl-H2O system are impending. We have therefore performed hydrothermal flow experiments (360-465 °C) to observe vapor-liquid partitioning of alkaline earth and first row transition metals in NaCl-dominated source solutions. The data allow extraction of partition coefficients related to the intrinsic changes in both chlorinity and density along the two-phase solvus. The coefficients yield an overall decrease in vapor affinity in the order Cu(I) > Na > Fe(II) > Zn > Ni(II) ⩾ Mg ⩾ Mn(II) > Co(II) > Ca > Sr > Ba, distinguished with 95% confidence for vapor densities greater than ∼0.2 g/cm3. The alkaline earth metals are limited to purely electrostatic interactions with Cl ligands, resulting in an excellent linear correlation (R2 > 0.99) between their partition coefficients and respective ionic radii. Though broadly consistent with this relationship, relative behavior of the transition metals is not well resolved, being likely obscured by complex bonding processes and the potential participation of Na in the formation of tetra-chloro species. At lower densities (at/near halite saturation) partitioning behavior of all metals becomes highly non-linear, where M/Cl ratios in the vapor begin to increase despite continued decreases in chlorinity and density. We refer to this phenomenon as "volatility", which is broadly associated with substantial increases in the HCl/NaCl ratio (eventually to >1) due to hydrolysis of NaCl. Some transition metals (e.g., Fe, Zn) exhibit volatility prior to halite stability, suggesting a potential shift in vapor speciation relative to nearer critical regions of the vapor-liquid solvus. The chemistry of deep-sea hydrothermal fluids appears affected by this process during magmatic events, however, our results do not support suggestions of subseafloor halite precipitation

  12. Study of the Vapor-Liquid Coexistence Curve and the Critical Curve for Nonazeotropic Refrigerant Mixture R152a + R114 System

    NASA Astrophysics Data System (ADS)

    Kabata, Yasuo; Higashi, Yukihiro; Uematsu, Masahiko; Watanabe, Koichi

    Measurements of the vapor-liquid coexistence curve in the critical region for the refrigerant mixture of R152a (CH3CHF2: 1, l-difluoroethane) +R 114 (CCIF2CCIF2 :1, 2-dichloro-1, 1, 2, 2-tetrafluoroethane) system were made by visual observation of the disappearance of the meniscus at the vapor-liquid interface within an optical cell. Forty-eight saturated densities along the vapor-liquid coexistence curve between 204 and 861 kg·m-3 for five different compositions of 10, 20, 50, 80 and 90 wt% R 152a were obtained in the temperature range 370 to 409 K. The experimental errors of temperature, density, and mass fraction were estimated within ±10mK, ±0.5% and +0.05 %, respectively. On the basis of these measurements, the critical parameters of five different compositions for the R 152a +R 114 system were determined in consideration of the meniscus disappearance level as well as intensity of the critical opalescence. In accordance with the previous results of three other refrigerant mixtures, i.e., R 12 +R 22 system, R 22 +R 114 system and R 13B1 + R 114 system, the coexistence curve and critical curve on the temperature-density diagram for binary refrigerant mixtures were discussed. In addition, correlations of its composition dependence for this system were proposed.

  13. A flux induced crystal phase transition in the vapor-liquid-solid growth of indium-tin oxide nanowires

    NASA Astrophysics Data System (ADS)

    Meng, Gang; Yanagida, Takeshi; Yoshida, Hideto; Nagashima, Kazuki; Kanai, Masaki; Zhuge, Fuwei; He, Yong; Klamchuen, Annop; Rahong, Sakon; Fang, Xiaodong; Takeda, Seiji; Kawai, Tomoji

    2014-05-01

    Single crystalline metal oxide nanowires formed via a vapor-liquid-solid (VLS) route provide a platform not only for studying fundamental nanoscale properties but also for exploring novel device applications. Although the crystal phase variation of metal oxides, which exhibits a variety of physical properties, is an interesting feature compared with conventional semiconductors, it has been difficult to control the crystal phase of metal oxides during the VLS nanowire growth. Here we show that a material flux critically determines the crystal phase of indium-tin oxide nanowires grown via the VLS route, although thermodynamical parameters, such as temperature and pressure, were previously believed to determine the crystal phase. The crystal phases of indium-tin oxide nanowires varied from the rutile structures (SnO2), the metastable fluorite structures (InxSnyO3.5) and the bixbyite structures (Sn-doped In2O3) when only the material flux was varied within an order of magnitude. This trend can be interpreted in terms of the material flux dependence of crystal phases (rutile SnO2 and bixbyite In2O3) on the critical nucleation at the liquid-solid (LS) interface. Thus, precisely controlling the material flux, which has been underestimated for VLS nanowire growths, allows us to design the crystal phase and properties in the VLS nanowire growth of multicomponent metal oxides.Single crystalline metal oxide nanowires formed via a vapor-liquid-solid (VLS) route provide a platform not only for studying fundamental nanoscale properties but also for exploring novel device applications. Although the crystal phase variation of metal oxides, which exhibits a variety of physical properties, is an interesting feature compared with conventional semiconductors, it has been difficult to control the crystal phase of metal oxides during the VLS nanowire growth. Here we show that a material flux critically determines the crystal phase of indium-tin oxide nanowires grown via the VLS route

  14. Removal of the samarium isobaric interference from promethium mass analysis

    SciTech Connect

    Shaw, R.W.; Young, J.P.; Smith, D.H.

    1988-02-01

    Resonance ionization mass spectroscopy (RIMS) is used to eliminate isobaric interference when determining the isotopic abundances of an element. In this application, RIMS is applied to the determination of promethium with the removal of samarium interference. In particular, promethium-147 is separated form samarium-147 and samarium-152.

  15. Sampling the isothermal-isobaric ensemble by Langevin dynamics

    NASA Astrophysics Data System (ADS)

    Gao, Xingyu; Fang, Jun; Wang, Han

    2016-03-01

    We present a new method of conducting fully flexible-cell molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle and cell degrees of freedoms is introduced in a correct way, in the sense that the stationary configurational distribution is proved to be consistent with that of the isothermal-isobaric ensemble. In order to apply the proposed method in computer simulations, a second order symmetric numerical integration scheme is developed by Trotter's splitting of the single-step propagator. Moreover, a practical guide of choosing working parameters is suggested for user specified thermo- and baro-coupling time scales. The method and software implementation are carefully validated by a numerical example.

  16. Isobaric yield ratio difference and Shannon information entropy

    NASA Astrophysics Data System (ADS)

    Ma, Chun-Wang; Wei, Hui-Ling; Wang, Shan-Shan; Ma, Yu-Gang; Wada, Ryoichi; Zhang, Yan-Li

    2015-03-01

    The Shannon information entropy theory is used to explain the recently proposed isobaric yield ratio difference (IBD) probe which aims to determine the nuclear symmetry energy. Theoretically, the difference between the Shannon uncertainties carried by isobars in two different reactions (ΔIn21), is found to be equivalent to the difference between the chemical potentials of protons and neutrons of the reactions [the IBD probe, IB- Δ(βμ)21, with β the reverse temperature]. From the viewpoints of Shannon information entropy, the physical meaning of the above chemical potential difference is interpreted by ΔIn21 as denoting the nuclear symmetry energy or density difference between neutrons and protons in reactions more concisely than from the statistical ablation-abrasion model.

  17. To Polarize or Not to Polarize? Charge-on-Spring versus KBFF Models for Water and Methanol Bulk and Vapor-Liquid Interfacial Mixtures.

    PubMed

    Ploetz, Elizabeth A; Rustenburg, Ariën S; Geerke, Daan P; Smith, Paul E

    2016-05-10

    Simulations of water and methanol mixtures using polarizable force fields (FFs) for methanol (COS/M and CPC) and water (COS/G2) were performed and compared to experiment and also to a nonpolarizable methanol (KBFF) model with SPC/E water in an effort to quantify the importance of explicit electronic polarization effects in bulk liquid mixtures and vapor-liquid interfaces. The bulk liquid mixture properties studied included the center of mass radial distribution functions, Kirkwood-Buff integrals (KBIs), volumetric properties, isothermal compressibility, enthalpy of mixing, dielectric constant, and diffusion coefficients. The vapor-liquid interface properties investigated included the relative surface probability distributions, surface tension, excess surface adsorption, preferred surface molecule orientations, and the surface dipole. None of the three FFs tested here was clearly superior for all of the properties examined. All the force fields typically reproduced the correct trends with composition for both the bulk and interfacial system properties; the differences between the force fields were primarily quantitative. The overall results suggest that the polarizable FFs are not, at the present stage of development, inherently better able to reproduce the studied bulk and interfacial properties-despite the added degree of explicit transferability that is, by definition, built into the polarizable models. Indeed, the specific parametrization of the FF appears to be just as important as the class of FF. PMID:27045390

  18. Measurements of the vapor-liquid coexistence curve in the critical region and the critical parameters of 1,1,2,2,-tetrafluoroethane

    SciTech Connect

    Tatoh, Jun; Kuwabara, Shigeo; Sata, Haruki; Watanabe, Koichi . Dept. of Mechanical Engineering)

    1993-01-01

    The vapor-liquid coexistence curve in the critical region of 1,1,2,2-tetrafluoroethane (HFC-134) was measured by a visual observation of the meniscus in an optical cell. Eighteen saturated liquid densities and 10 saturated vapor densities have been obtained in a temperature range from 364 K to the critical temperature, corresponding to a density range from 243 to 1001 kg/m[sup 3]. The experimental uncertainties of temperature and density measurements are estimated to be within [plus minus]10 mK and between [plus minus]0.11% and [plus minus]0.44%, respectively. Not only the level where the meniscus disappeared but also the intensity of the critical opalescence was considered in the determination of the critical temperature and density being 391.74 [plus minus] 0.02 K (ITS-90) and 536 [plus minus] 2 kg/m[sup 3], respectively. The critical exponent of the power law, [beta], was also determined as 0.347 [plus minus] 0.002. A saturated vapor-liquid density correlation has been developed on the basis of the present measurements.

  19. Vapor-liquid critical surface of ternary difluoromethane + pentafluoroethane + 1,1,1,2-tetrafluoroethane (R-32/125/134a) mixtures

    SciTech Connect

    Higashi, Y.

    1999-09-01

    The plane of vapor-liquid criticality for ternary refrigerant mixtures of difluoromethane (R-32) + pentafluoroethane (R-125) + 1,1,1,2-tetrafluoroethane (R-134a) was determined from data on the vapor-liquid coexistence curve near the mixture critical points. The composition (mass percentage) of the mixtures studied were 23% R-32 + 25% R-125 + 52% R-134a (R-407C). 25% R-32 + 15% R-125 + 60% R-134a (R-407E), and 20% R-32 + 40% R-125 + 40% R-134a (R-407A). The critical temperature of each mixture was determined by observation of the disappearance of the meniscus. The critical density of each mixture was determined on the basis of meniscus disappearance level and the intensity of the critical opalescence. The uncertainties of the temperature, density, and composition measurements are estimated as {+-}10mK, {+-}5kg{center_dot}m{sup {minus}3}, and {+-}0.05%, respectively. In addition, predictive methods for the critical parameters of R-32/125/134a mixtures are discussed.

  20. Molecular Simulations of the Vapor-Liquid Phase Interfaces of Pure Water Modeled with the SPC/E and the TIP4P/2005 Molecular Models

    NASA Astrophysics Data System (ADS)

    Vinš, Václav; Celný, David; Planková, Barbora; Němec, Tomáš; Duška, Michal; Hrubý, Jan

    2016-03-01

    In our previous study [Planková et al., EPJWeb. Conf. 92, 02071 (2015)], several molecular simulations of vapor-liquid phase interfaces for pure water were performed using the DL_POLY Classic software. The TIP4P/2005 molecular model was successfully used for the modeling of the density profile and the thickness of phase interfaces together with the temperature dependence of the surface tension. In the current study, the extended simple point charge (SPC/E) model for water was employed for the investigation of vapor-liquid phase interfaces over a wide temperature range from 250 K to 600 K. The TIP4P/2005 model was also used with the temperature step of 25 K to obtain more consistent data compared to our previous study. Results of the new simulations are in a good agreement with most of the literature data. TIP4P/2005 provides better results for the saturated liquid density with its maximum close to 275 K, while SPC/E predicts slightly better saturated vapor density. Both models give qualitatively correct representation for the surface tension of water. The maximum absolute deviation from the IAPWS standard for the surface tension of ordinary water is 10.4 mN · m-1 and 4.1 mN · m-1 over the temperature range from 275 K to 600 K in case of SPC/E and TIP4P/2005, respectively.

  1. Isotopic Ratio, Isotonic Ratio, Isobaric Ratio and Shannon Information Uncertainty

    NASA Astrophysics Data System (ADS)

    Ma, Chun-Wang; Wei, Hui-Ling

    2014-11-01

    The isoscaling and the isobaric yield ratio difference (IBD) probes, both of which are constructed by yield ratio of fragment, provide cancelation of parameters. The information entropy theory is introduced to explain the physical meaning of the isoscaling and IBD probes. The similarity between the isoscaling and IBD results is found, i.e., the information uncertainty determined by the IBD method equals to β - α determined by the isoscaling (α (β) is the parameter fitted from the isotopic (isotonic) yield ratio).

  2. Reference pressure changes and available potential energy in isobaric coordinates

    NASA Technical Reports Server (NTRS)

    Robertson, F. R.

    1985-01-01

    A formulation of the available potential energy (APE) equation in isobaric coordinates which alleviates the need for computing temporal derivatives of reference pressure and describes how work done relates to changes in the APE of a limited region is presented. The APE budget equation possesses terms analogous to those in Johnson's (1970) isentropic version. It is shown that APE changes result from either mechanical work inside the domain or an exchange of energy via boundary processes with the surrounding environment.

  3. Partition Equilibrium

    NASA Astrophysics Data System (ADS)

    Feldman, Michal; Tennenholtz, Moshe

    We introduce partition equilibrium and study its existence in resource selection games (RSG). In partition equilibrium the agents are partitioned into coalitions, and only deviations by the prescribed coalitions are considered. This is in difference to the classical concept of strong equilibrium according to which any subset of the agents may deviate. In resource selection games, each agent selects a resource from a set of resources, and its payoff is an increasing (or non-decreasing) function of the number of agents selecting its resource. While it has been shown that strong equilibrium exists in resource selection games, these games do not possess super-strong equilibrium, in which a fruitful deviation benefits at least one deviator without hurting any other deviator, even in the case of two identical resources with increasing cost functions. Similarly, strong equilibrium does not exist for that restricted two identical resources setting when the game is played repeatedly. We prove that for any given partition there exists a super-strong equilibrium for resource selection games of identical resources with increasing cost functions; we also show similar existence results for a variety of other classes of resource selection games. For the case of repeated games we identify partitions that guarantee the existence of strong equilibrium. Together, our work introduces a natural concept, which turns out to lead to positive and applicable results in one of the basic domains studied in the literature.

  4. Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions.

    PubMed

    Aliotta, Francesco; Giaquinta, Paolo V; Pochylski, Mikolaj; Ponterio, Rosina C; Prestipino, Santi; Saija, Franz; Vasi, Cirino

    2013-05-14

    The irreversible return of a supercooled liquid to stable thermodynamic equilibrium often begins as a fast process which adiabatically drives the system to solid-liquid coexistence. Only at a later stage will solidification proceed with the expected exchange of thermal energy with the external bath. In this paper we discuss some aspects of the adiabatic freezing of metastable water at constant pressure. In particular, we investigated the thermal behavior of the isobaric gap between the molar volume of supercooled water and that of the warmer ice-water mixture which eventually forms at equilibrium. The available experimental data at ambient pressure, extrapolated into the metastable region within the scheme provided by the reference IAPWS-95 formulation, show that water ordinarily expands upon (partially) freezing under isenthalpic conditions. However, the same scheme also suggests that, for increasing undercoolings, the volume gap is gradually reduced and eventually vanishes at a temperature close to the currently estimated homogeneous ice nucleation temperature. This behavior is contrasted with that of substances which do not display a volumetric anomaly. The effect of increasing pressures on the alleged volume crossover from an expanded to a contracted ice-water mixture is also discussed. PMID:23676053

  5. Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions

    NASA Astrophysics Data System (ADS)

    Aliotta, Francesco; Giaquinta, Paolo V.; Pochylski, Mikolaj; Ponterio, Rosina C.; Prestipino, Santi; Saija, Franz; Vasi, Cirino

    2013-05-01

    The irreversible return of a supercooled liquid to stable thermodynamic equilibrium often begins as a fast process which adiabatically drives the system to solid-liquid coexistence. Only at a later stage will solidification proceed with the expected exchange of thermal energy with the external bath. In this paper we discuss some aspects of the adiabatic freezing of metastable water at constant pressure. In particular, we investigated the thermal behavior of the isobaric gap between the molar volume of supercooled water and that of the warmer ice-water mixture which eventually forms at equilibrium. The available experimental data at ambient pressure, extrapolated into the metastable region within the scheme provided by the reference IAPWS-95 formulation, show that water ordinarily expands upon (partially) freezing under isenthalpic conditions. However, the same scheme also suggests that, for increasing undercoolings, the volume gap is gradually reduced and eventually vanishes at a temperature close to the currently estimated homogeneous ice nucleation temperature. This behavior is contrasted with that of substances which do not display a volumetric anomaly. The effect of increasing pressures on the alleged volume crossover from an expanded to a contracted ice-water mixture is also discussed.

  6. Vapor-liquid phase equilibria of potassium chloride-water mixtures: Equation-of-state representation for KCl-H2O and NaCl-H2O

    USGS Publications Warehouse

    Hovey, J.K.; Pitzer, Kenneth S.; Tanger, J.C., IV; Bischoff, J.L.; Rosenbauer, R.J.

    1990-01-01

    Measurements of isothermal vapor-liquid compositions for KCl-H2O as a function of pressure are reported. An equation of state, which was originally proposed by Pitzer and was improved and used by Tanger and Pitzer to fit the vapor-liquid coexistence surface for NaCl-H2O, has been used for representation of the KCl-H2O system from 300 to 410??C. Improved parameters are also reported for NaCl-H2O from 300 to 500??C. ?? 1990 American Chemical Society.

  7. Helical equilibrium

    SciTech Connect

    Yoshikawa, S.

    1981-08-01

    A straight, helical plasma equilibrium equation is solved numerically for a plasma with a helical magnetic axis. As is expected, by a suitable choice of the plasma boundary, the vacuum configuration is made line ..integral.. dl/B stable. As the plasma pressure increases, the line ..integral.. dl/B criterion will improve (again as expected). There is apparently no limit on the plasma ..beta.. from the equilibrium consideration. Thus helical-axis stellarator ..beta.. will presumably be limited by MHD stability ..beta.., and not by equilibrium ..beta...

  8. Improvement of non-isobaric model for shock ignition

    NASA Astrophysics Data System (ADS)

    Farahbod, Amir Hossein; Abolfazl Ghasemi, Seyed; Jafar Jafari, Mohammad; Rezaei, Somayeh; Sobhanian, Samad

    2014-10-01

    In this paper, improved relations of total fuel energy, fuel gain, hot-spot radius and total areal density in a non-isobaric model of fuel assembly have been derived and compared with the numerical results of [J. Schmitt, J.W. Bates, S.P. Obenschain, S.T. Zalesak, D.E. Fyfe, Phys. Plasmas 17, 042701 (2010); S. Atzeni, A. Marocchino, A. Schiavi, G. Schurtz, New J. Phys. 15, 045004 (2013)] and several simulations performed by MULTI-1D radiation hydrodynamic code for shock ignition scenario. Our calculations indicate that the approximations made by [M.D. Rosen, J.D. Lindl, A.R. Thiessen, LLNL Laser Program Annual Report, UCRL-50021-83, pp. 3-5 (1983); J. Schmitt, J.W. Bates, S.P. Obenschain, S.T. Zalesak, D.E. Fyfe, Phys. Plasmas 17, 042701 (2010)] for the calculation of burn-up fraction are not accurate enough to give results consistent with simulations. Therefore, we have introduced more appropriate approximations for the burn-up fraction and total areal density of the fuel that are in more agreement with simulation results of shock ignition. Meanwhile, it is shown that the related formulas of the non-isobaric model for total fuel energy, fuel gain and also hot-spot radius cannot determine the model parameters independently, but improved model choose a better selection and less restrictions on determination of the parameters for the non-isobaric model. Such derivations can be used in theoretical studies of the ignition conditions and burn-up fraction of the fuel in shock ignition scenario.

  9. Isobaric Labeling and Data Normalization without Requiring Protein Quantitation

    PubMed Central

    Kim, Phillip D.; Patel, Bhavinkumar B.; Yeung, Anthony T.

    2012-01-01

    Isobaric multiplexed quantitative proteomics can complement high-resolution sample isolation techniques. Here, we report a simple workflow exponentially modified protein abundance index (emPAI)-MW deconvolution (EMMOL) for normalizing isobaric reporter ratios within and between experiments, where small or unknown amounts of protein are used. EMMOL deconvolutes the isobaric tags for relative and absolute quantification (iTRAQ) data to yield the quantity of each protein of each sample in the pool, a new approach that enables the comparison of many samples without including a channel of reference standard. Moreover, EMMOL allows using a sufficient quantity of control sample to facilitate the peptide fractionation (isoelectric-focusing was used in this report), and mass spectrometry MS/MS sequencing yet relies on the broad dynamic range of iTRAQ quantitation to compare relative protein abundance. We demonstrated EMMOL by comparing four pooled samples with 20-fold range differences in protein abundance and performed data normalization without using prior knowledge of the amounts of proteins in each sample, simulating an iTRAQ experiment without protein quantitation prior to labeling. We used emPAI,1 the target protein MW, and the iTRAQ reporter ratios to calculate the amount of each protein in each of the four channels. Importantly, the EMMOL-delineated proteomes from separate iTRAQ experiments can be assorted for comparison without using a reference sample. We observed no compression of expression in iTRAQ ratios over a 20-fold range for all protein abundances. To complement this ability to analyze minute samples, we report an optimized iTRAQ labeling protocol for using 5 μg protein as the starting material. PMID:22468137

  10. Remote sensing of atmospheric water vapor, liquid water and wind speed at the ocean surface by passive microwave techniques from the Nimbus-5 satellite

    NASA Technical Reports Server (NTRS)

    Chang, A. T. C.; Wilheit, T. T.

    1977-01-01

    The microwave brightness temperature measurements for Nimbus-5 electrically scanned microwave radiometer and Nimbus E microwave spectrometer are used to retrieve the atmospheric water vapor, liquid water and wind speed by a quasi-statistical retrieval technique. It is shown that the brightness temperature can be utilized to yield these parameters under various weather conditions. Observations at 19.35 GHz, 22.235 GHz and 31.4 GHz were input to the regression equations. The retrieved values of these parameters for portions of two Nimbus-5 orbits are presented. Then comparison between the retrieved parameters and the available observations on the total water vapor content and the surface wind speed are made. The estimated errors for retrieval are approximately 0.15 g/sq cm for water vapor content, 6.5 mg/sq cm for liquid water content and 6.6 m/sec for surface wind speed.

  11. Heat pipes for spacecraft temperature control: An assessment of the state-of-the-art. [gas, vapor, liquid, and voltage control

    NASA Technical Reports Server (NTRS)

    Groll, M.; Kirkpatrick, J. P.

    1976-01-01

    Spacecraft applications that require the efficient cooling of high-powered components, the precise temperature control of sensitive electronic and optical components, and the protection of cooled components from temporary, adverse environmental conditions are increasing. Heat pipes using gas, vapor, liquid, or voltage control to provide variable conductance or diode thermal behavior have been and are continuing to be developed to meet increasingly difficult requirements. The various control techniques are critically evaluated using characteristic features and properties, including heat transport capability, volume and mass requirements, complexity and ease of fabrication, reliability, and control characteristics. As a result, advantages and disadvantages of specific approaches are derived and discussed. Using four development levels, the state-of-the-art of the various heat pipe temperature control techniques is assessed.

  12. Vapor-liquid Equilibria and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-spring versus Dipole Self-consistent Field approaches to induced polarization

    DOE PAGESBeta

    Chialvo, Ariel A; Moucka, Filip; Vlcek, Lukas; Nezbeda, Ivo

    2015-01-01

    We implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. For that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve against the corresponding quantitiesmore » from the actual GCP water model.« less

  13. Laser ion source for isobaric heavy ion collider experiment

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

    Heavy-ion collider experiment in isobaric system is under investigation at Relativistic Heavy Ion Collider. For this experiment, ion source is required to maximize the abundance of the intended isotope. The candidate of the experiment is 96Ru + 96Zr. Since the natural abundance of particular isotope is low and composition of isotope from ion source depends on the composites of the target, an isotope enriched material may be needed as a target. We studied the performance of the laser ion source required for the experiment for Zr ions.

  14. Laser ion source for isobaric heavy ion collider experiment.

    PubMed

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

    2016-02-01

    Heavy-ion collider experiment in isobaric system is under investigation at Relativistic Heavy Ion Collider. For this experiment, ion source is required to maximize the abundance of the intended isotope. The candidate of the experiment is (96)Ru + (96)Zr. Since the natural abundance of particular isotope is low and composition of isotope from ion source depends on the composites of the target, an isotope enriched material may be needed as a target. We studied the performance of the laser ion source required for the experiment for Zr ions. PMID:26931981

  15. Test of isospin purity in the A=42 isobaric analogs

    SciTech Connect

    Orce, J.N.; McKay, C.J.; Choudry, S.N.; Lesher, S.R.; Bandyopadhyay, D.; McEllistrem, M.T.; Petkov, P.; Mynk, M.; Yates, S.W.

    2004-07-01

    A careful measurement of the lifetime of the first 2{sub T=1}{sup +} state in {sup 42}Sc has allowed an accurate experimental test of isospin purity in the A=42 isobaric analogs by using the isospin formalism. A lifetime of 69 (18) fs has been determined, giving an isoscalar matrix element of 6.8 (8) W.u. Previous measurements of the lifetimes in the mirror nuclei {sup 42}Ca and {sup 42}Ti provided an isoscalar matrix element of 7.1 (5) W.u. which is very close to the presently measured value for {sup 42}Sc.

  16. Isobar Suppression by Photodetachment in a RF Quadrupole Ion Cooler

    NASA Astrophysics Data System (ADS)

    Liu, Yuan; Havener, A. C.; Havener, C. C.; Liang, F.; Beene, J. R.

    2004-11-01

    Selectively removing unwanted isobaric negative ions by electron photodetachment with a pulsed laser beam has been reported. However, the fraction of the negative ions removed was very small due to the short laser pulses used. Continuous wave (CW) lasers are desired for this application, but the photon flux available from CW lasers is too low. We have investigated a novel scheme for efficient suppression of isobar contaminants by photodetachment in a gas-filled RF-only quadrupole (RFQ) ion cooler. Simulation studies have shown that the RFQ ion cooler can significantly increase the laser-ion interaction time, thus, high efficiency of photodetachment is possible with commercially available CW lasers. A proof-of-principle experiment of Co^- and Ni^- ions is underway. A CW Nd:YAG laser beam at 1064 nm wavelength is used to selectively remove Co^- ions inside a RFQ ion cooler. A detailed description of the experimental setup and expected photodetachment efficiencies for Co^- and Ni^- ions will be given in this report. 1. D. Berkovits, et al., Nucl. Instrum. Meth. B52 (1990) 378-333.

  17. Hard breakup of the deuteron into two Δ -isobars

    NASA Astrophysics Data System (ADS)

    Granados, Carlos; Sargsian, Misak

    2011-04-01

    Photodisintegration of the deuteron into two Δ-isobars at large center of mass angles is studied within the QCD hard rescattering model (HRM). According to the HRM, the reaction proceeds in three main steps: the photon knocks the quark from one of the nucleons in the deuteron; the struck quark rescatters off a quark from the other nucleon sharing the high energy of the photon; then the energetic quarks recombine into two outgoing baryons emerging at large transverse momenta. Within the HRM, the cross section is expressed through the amplitude of pn --> ΔΔ scattering which we evaluated based on the quark-interchange model of hard hadronic scattering. We predict that the cross section of the deuteron breakup to Δ++Δ- is 4-5 times larger than that of the breakup to the Δ+Δ0 channel. Also, the angular distributions for these two channels are markedly different. These can be compared with the predictions based on the assumption that two hard Δ-isobars are the result of the disintegration of initial ΔΔ components of the deuteron wave function. In this case, the angular distributions and cross sections of the breakup in both Δ++Δ- and Δ+Δ0 channels are expected to be similar. This work was supported by U.S. Department of Energy Grant under contract DE-FG02-01ER41172, and by the FIU DEA program.

  18. Hard breakup of the deuteron into two Δ isobars

    NASA Astrophysics Data System (ADS)

    Granados, Carlos G.; Sargsian, Misak M.

    2011-05-01

    We study high-energy photodisintegration of the deuteron into two Δ isobars at large center of mass angles within the QCD hard rescattering model (HRM). According to the HRM, the process develops in three main steps: the photon knocks a quark from one of the nucleons in the deuteron; the struck quark rescatters off a quark from the other nucleon sharing the high energy of the photon; then the energetic quarks recombine into two outgoing baryons which have large transverse momenta. Within the HRM, the cross section is expressed through the amplitude of pn→ΔΔ scattering which we evaluated based on the quark-interchange model of hard hadronic scattering. Calculations show that the angular distribution and the strength of the photodisintegration is mainly determined by the properties of the pn→ΔΔ scattering. We predict that the cross section of the deuteron breakup to Δ++Δ- is 4-5 times larger than that of the breakup to the Δ+Δ0 channel. Also, the angular distributions for these two channels are markedly different. These can be compared with the predictions based on the assumption that two hard Δ isobars are the result of the disintegration of the preexisting ΔΔ components of the deuteron wave function. In this case, one expects the angular distributions and cross sections of the breakup in both Δ++Δ- and Δ+Δ0 channels to be similar.

  19. An objective isobaric/isentropic technique for upper air analysis

    NASA Technical Reports Server (NTRS)

    Mancuso, R. L.; Endlich, R. M.; Ehernberger, L. J.

    1981-01-01

    An objective meteorological analysis technique is presented whereby both horizontal and vertical upper air analyses are performed. The process used to interpolate grid-point values from the upper-air station data is the same as for grid points on both an isobaric surface and a vertical cross-sectional plane. The nearby data surrounding each grid point are used in the interpolation by means of an anisotropic weighting scheme, which is described. The interpolation for a grid-point potential temperature is performed isobarically; whereas wind, mixing-ratio, and pressure height values are interpolated from data that lie on the isentropic surface that passes through the grid point. Two versions (A and B) of the technique are evaluated by qualitatively comparing computer analyses with subjective handdrawn analyses. The objective products of version A generally have fair correspondence with the subjective analyses and with the station data, and depicted the structure of the upper fronts, tropopauses, and jet streams fairly well. The version B objective products correspond more closely to the subjective analyses, and show the same strong gradients across the upper front with only minor smoothing.

  20. Calculation of NARM's equilibrium with Peng-Robinson equation of state

    NASA Astrophysics Data System (ADS)

    Li, Tingxun; Guo, Kaihua; Wang, Ruzhu; Fan, Shuanshi

    2001-04-01

    The liquid molar volumes of nonazeotropic refrigerant mixtures (NARM), calculated with Peng Robinson (PR) equation, were compared with vapor -liquid equilibrium experimental data in this paper. Provided with co-reaction coefficient k ij , the discrepancies of liquid molar volume data for R22+R114 and R22+R142b using PR equation are 7.7% and 8.1%, respectively. When HBT (Hankinson-Brobst-Thomson) equation was joined with PR equation, the deviations are reduced to less than 1.5% for both R22+R114 and R22+R142b.

  1. Nested sampling of isobaric phase space for the direct evaluation of the isothermal-isobaric partition function of atomic systems

    SciTech Connect

    Wilson, Blake A.; Nielsen, Steven O.; Gelb, Lev D.

    2015-10-21

    Nested Sampling (NS) is a powerful athermal statistical mechanical sampling technique that directly calculates the partition function, and hence gives access to all thermodynamic quantities in absolute terms, including absolute free energies and absolute entropies. NS has been used predominately to compute the canonical (NVT) partition function. Although NS has recently been used to obtain the isothermal-isobaric (NPT) partition function of the hard sphere model, a general approach to the computation of the NPT partition function has yet to be developed. Here, we describe an isobaric NS (IBNS) method which allows for the computation of the NPT partition function of any atomic system. We demonstrate IBNS on two finite Lennard-Jones systems and confirm the results through comparison to parallel tempering Monte Carlo. Temperature-entropy plots are constructed as well as a simple pressure-temperature phase diagram for each system. We further demonstrate IBNS by computing part of the pressure-temperature phase diagram of a Lennard-Jones system under periodic boundary conditions.

  2. Vapor-liquid equilibria for nitric acid-water and plutonium nitrate-nitric acid-water solutions

    SciTech Connect

    Maimoni, A.

    1980-01-01

    The liquid-vapor equilibrium data for nitric acid and nitric acid-plutnonium nitrate-water solutions were examined to develop correlations covering the range of conditions encountered in nuclear fuel reprocessing. The scanty available data for plutonium nitrate solutions are of poor quality but allow an order of magnitude estimate to be made. A formal thermodynamic analysis was attempted initially but was not successful due to the poor quality of the data as well as the complex chemical equilibria involved in the nitric acid and in the plutonium nitrate solutions. Thus, while there was no difficulty in correlating activity coefficients for nitric acid solutions over relatively narrow temperature ranges, attempts to extend the correlations over the range 25/sup 0/C to the boiling point were not successful. The available data were then analyzed using empirical correlations from which normal boiling points and relative volatilities can be obtained over the concentration ranges 0 to 700 g/l Pu, 0 to 13 M nitric acid. Activity coefficients are required, however, if estimates of individual component vapor pressures are needed. The required ternary activity coefficients can be approximated from the correlations.

  3. Vapor-liquid equilibria for the hexane + hexadecane and hexane + 1-hexadecanol systems at elevated temperatures and pressures

    SciTech Connect

    Joyce, P.C.; Thies, M.C.

    1998-09-01

    Fischer-Tropsch (F-T) synthesis produces a broad range of products (known as waxes) consisting primarily of paraffins, olefins, and alcohols with carbon numbers ranging from 1 up to about 200. Slurry bubble column (SBC) reactors are receiving increasing attention as the preferred way to carry out the F-T reaction. However, the separation of the reactor catalyst from the wax product is an issue that has yet to be satisfactorily resolved. Vapor and liquid equilibrium compositions have been measured for the hexane + hexadecane and the hexane + 1-hexadecanol systems at temperatures from 472.0 K to 623.0 K and pressures from 6.2 bar to 46.4 bar. A continuous-flow apparatus was used both to minimize possible thermal degradation and to accurately measure the lower hexadecanol concentrations in the vapor phase. Mixture critical pressures and compositions were also measured. Results indicate that the addition of the hydroxyl group to the C{sub 16} hydrocarbon backbone significantly affects the phase behavior with hexane.

  4. The isobaric multiplet mass equation for A≤71 revisited

    SciTech Connect

    Lam, Yi Hua; Blank, Bertram; Smirnova, Nadezda A.; Bueb, Jean Bernard; Antony, Maria Susai

    2013-11-15

    Accurate mass determination of short-lived nuclides by Penning-trap spectrometers and progress in the spectroscopy of proton-rich nuclei have triggered renewed interest in the isobaric multiplet mass equation (IMME). The energy levels of the members of T=1/2,1,3/2, and 2 multiplets and the coefficients of the IMME are tabulated for A≤71. The new compilation is based on the most recent mass evaluation (AME2011) and it includes the experimental results on energies of the states evaluated up to end of 2011. Taking into account the error bars, a significant deviation from the quadratic form of the IMME for the A=9,35 quartets and the A=32 quintet is observed.

  5. Hard breakup of the deuteron into two {Delta} isobars

    SciTech Connect

    Granados, Carlos G.; Sargsian, Misak M.

    2011-05-15

    We study high-energy photodisintegration of the deuteron into two {Delta} isobars at large center of mass angles within the QCD hard rescattering model (HRM). According to the HRM, the process develops in three main steps: the photon knocks a quark from one of the nucleons in the deuteron; the struck quark rescatters off a quark from the other nucleon sharing the high energy of the photon; then the energetic quarks recombine into two outgoing baryons which have large transverse momenta. Within the HRM, the cross section is expressed through the amplitude of pn{yields}{Delta}{Delta} scattering which we evaluated based on the quark-interchange model of hard hadronic scattering. Calculations show that the angular distribution and the strength of the photodisintegration is mainly determined by the properties of the pn{yields}{Delta}{Delta} scattering. We predict that the cross section of the deuteron breakup to {Delta}{sup ++}{Delta}{sup -} is 4-5 times larger than that of the breakup to the {Delta}{sup +}{Delta}{sup 0} channel. Also, the angular distributions for these two channels are markedly different. These can be compared with the predictions based on the assumption that two hard {Delta} isobars are the result of the disintegration of the preexisting {Delta}{Delta} components of the deuteron wave function. In this case, one expects the angular distributions and cross sections of the breakup in both {Delta}{sup ++}{Delta}{sup -} and {Delta}{sup +}{Delta}{sup 0} channels to be similar.

  6. 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.

  7. All-atom force field for the prediction of vapor-liquid equilibria and interfacial properties of HFA134a.

    PubMed

    Peguin, Robson P S; Kamath, Ganesh; Potoff, Jeffrey J; da Rocha, Sandro R P

    2009-01-01

    A new all-atom force field capable of accurately predicting the bulk and interfacial properties of 1,1,1,2-tetrafluoroethane (HFA134a) is reported. Parameterization of several force fields with different initial charge configurations from ab initio calculations was performed using the histogram reweighting method and Monte Carlo simulations in the grand canonical ensemble. The 12-6 Lennard-Jones well depth and diameter for the different HFA134a models were determined by fitting the simulation results to pure-component vapor-equilibrium data. Initial screening of the force fields was achieved by comparing the calculated and experimental bulk properties. The surface tension of pure HFA134a served as an additional screening property to help discriminate an optimum model. The proposed model reproduces the experimental saturated liquid and vapor densities, and the vapor pressure for HFA134a within average errors of 0.7%, 4.4%, and 3.1%, respectively. Critical density, temperature, vapor pressure, normal boiling point, and heat of vaporization at 298 K are also in good agreement with experimental data with errors of 0.2%, 0.1%, 6.2%, 0%, 2.2%, respectively. The calculated surface tension is found to be within the experimental range of 7.7-8.1 mN.m(-1). The dipole moment of the different models was found to significantly affect the prediction of the vapor pressure and surface tension. The ability of the HFA134a models in predicting the interfacial tension against water is also discussed. The results presented here are relevant in the development of technologies where the more environmentally friendly HFA134a is utilized as a substitute to the ozone depleting chlorofluorocarbon propellants. PMID:19086791

  8. Investigation of crystallinity and planar defects in the Si nanowires grown by vapor-liquid-solid mode using indium catalyst for solar cell applications

    NASA Astrophysics Data System (ADS)

    Ajmal Khan, Muhammad; Ishikawa, Yasuaki; Kita, Ippei; Tani, Ayumi; Yano, Hiroshi; Fuyuki, Takashi; Konagai, Makoto

    2016-01-01

    Stacking-fault-free and planar defect (twinning plane)-free In-catalyzed Si nanowires (NWs) are essential for carrier transport and nanoscale device applications. In this article, In-catalyzed, vertically aligned, and cone-shaped Si NWs on Si(111) were grown successfully, in the vapor-liquid-solid (VLS) mode. In particular, the influences of substrate temperature (TS) and cooling rate (ΔTS/Δt) on the formation of planar defects, twinning planes along the [112] direction, and stacking faults in Si NWs were investigated. When TS was decreased from 600 °C to room temperature at a rate of 100 °C/240 s after Si NW growth, twinning plane defects perpendicular to the substrate and along different segments of (111)-oriented Si NWs were observed. Finally, one simple model was proposed to explain the stacking fault formation as well as Si NW length limitation due to the In-nanoparticle (In-NP) migration, and root causes of the twinning plane defects in the Si-NWs.

  9. Fabrication and electrical characterization of homo- and hetero-structure Si/SiGe nanowire Tunnel Field Effect Transistor grown by vapor-liquid-solid mechanism

    NASA Astrophysics Data System (ADS)

    Brouzet, V.; Salem, B.; Periwal, P.; Alcotte, R.; Chouchane, F.; Bassani, F.; Baron, T.; Ghibaudo, G.

    2016-04-01

    We demonstrate the fabrication and electrical characterization of Ω -gate Tunnel Field Effect Transistors (TFET) based on p-Si/i-Si/n+Si0.7Ge0.3 heterostructure nanowires grown by Chemical Vapor Deposition (CVD) using the vapor-liquid-solid (VLS) mechanism. The electrical performances of the p-Si/i-Si/n+Si0.7Ge0.3 heterostructure TFET device are presented and compared to Si and Si0.7Ge0.3 homostructure nanowire TFETs. We observe an improvement of the electrical performances of TFET with p-Si/i-Si/n+Si0.7Ge0.3 heterostructure nanowire (HT NW). The optimized devices present an Ion current of about 245 nA at VDS = -0.5 V and VGS = -3 V with a subthreshold swing around 135 mV/dec. Finally, we show that the electrical results are in good agreement with numerical simulation using Kane's Band-to-Band Tunneling model.

  10. Comparative study of the effects of phosphorus and boron doping in vapor-liquid-solid growth with fixed flow of silicon gas

    NASA Astrophysics Data System (ADS)

    Islam, Md. Shofiqul; Mehedi, Ibrahim Mustafa

    2016-04-01

    This work was carried out to investigate the comparative effects of phosphorus and boron doing in vapor-liquid-solid (VLS) growth. Doped Si microneedles were grown by VLS mechanism at the temperature of 700 °C or less using Au as the catalyst. VLS growth using in-situ doping with the mixed gas of Si2H6 and PH3 produced phosphorus doped n-Si microneedles at Au dot sites, whereas, the mixed gas of Si2H6 and B2H6 produced boron doped p-Si microneedles. The variation of growth rate, diameter, resistivity, impurity concentration and carrier (electron, hole) mobility of these n-Si and p-Si microneeedles were investigated and compared with the variation of dopant gas (PH3 or B2H6) flow, with a fixed flow of Si gas (Si2H6). This comparative study shall be helpful while fabricating devices by growing n-Si and p-Si microneedles one above another by multistep (2-step or 3-step) VLS growth.

  11. Vapor-liquid-solid growth route to AlN nanowires on Au-coated Si substrate by direct nitridation of Al powder

    NASA Astrophysics Data System (ADS)

    Yu, Leshu; Lv, Yingying; Zhang, Xiaolan; Zhang, Yiyue; Zou, Ruyi; Zhang, Fan

    2011-11-01

    In the past several decades vapor-liquid-solid (VLS) growth mechanism has been used for constructing one dimensional (1D) AlN nanostructures though the clear observation of metallic catalyst particles on top of individual 1D nanostructure is rare. Using Au thin film on Si substrate as metallic catalyst, fine AlN nanowires were grown through the nitridation of Al powder in this study. The systematic characterizations including scanning electron microscopy (SEM), transmission electron microscopy (TEM) and energy dispersive X-ray spectroscopy (EDX) have confirmed the existence of metallic catalyst particles on the top of each AlN nanowire. Therefore the AlN nanowires growth is indeed accomplished via VLS process. The VLS-generated conditions including thickness of Au film and reaction temperature were also explored for the growth of AlN nanowires. Incidentally some other AlN nanostructures such as faceted cross-sectional nanorods, nanobelt and nanocomb were also obtained via vapor-solid growth mechanism on the Si substrate.

  12. Vapor-liquid equilibria for difluoromethane + dichloromethane at 303.2 and 313.2 K and 1,1-difluoroethane + vinyl chloride at 303.2 and 323.2 K

    SciTech Connect

    Lim, J.S.; Lee, Y.W.; Lee, Y.Y.

    1997-05-01

    Isothermal vapor-liquid equilibria for difluoromethane (HFC-32) + dichloromethane at 303.2 K and 313.2 K and 1,1-difluoroethane (HFC-152a) + vinyl chloride at 303.2 K and 323.2 K were measured in a circulation-type apparatus. The experimental data were correlated with the Peng-Robinson equation of state using the Wong and Sandler mixing rule, and the relevant parameters are presented.

  13. Compact high resolution isobar separator for study of exotic decays

    NASA Astrophysics Data System (ADS)

    Shchepunov, V.; Piechaczek, A.; Carter, H. K.; Batchelder, J. C.; Zganjar, E. F.

    2009-05-01

    A compact isobar separator, based on the Multi-Pass-Time-of-Flight (MTOF) principle, is developed. A mass resolving power (MRP) of 110,000 (FWHM) is achieved as spectrometer with a transmission of 50 - 80%. The transverse beam acceptance and the energy acceptance are 42 π mm mrad and about ± 2.5%. Operated as a separator, molecules of N2 and CO with δM/M = 1/2500 or 10.433 MeV were separated with a Bradbury Nielsen gate. In that mode of operation, the MRP (FWHM) is about 40,000 after 120 laps. To inject radioactive ion beams into the separator, and to further improve its MRP, cooler and buncher RF quadrupoles were designed^1 and tested. A bunch width of 30 ns at 1% of the peak height (FWHM = 9 ns) and a transmission in DC mode of 75 -- 80 % were achieved. With such bunch parameters, MRPs of ˜ 400,000 (FWHM) are expected for the MTOF separator. At HRIBF, it will provide pure samples of exotic nuclides around ^100Sn, of neutron deficient rare-earth nuclei and of neutron-rich nuclei. Incidental measurements of mass differences will determine Qβ values with accuracies of ˜ 1%. ^1 V. Shchepunov and V. Kozlovskiy et al., to be published

  14. 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.

  15. Rapid Analysis of Isobaric Exogenous Metabolites by Differential Mobility Spectrometry Mass Spectrometry

    SciTech Connect

    Parson, Whitney B; Schneider, Bradley B; Kertesz, Vilmos; Corr, Jay; Covey, Thomas R.; Van Berkel, Gary J

    2011-01-01

    The direct separation of isobaric glucuronide metabolites from propranolol dosed tissue extracts by differential mobility spectrometry mass spectrometry (DMS-MS) with the use of a polar gas-phase chemical modifier was demonstrated. The DMS gas-phase separation was able to resolve the isobaric metabolites with separation times on the order of ms instead of mins to hrs typically required when using pre-ionization chromatographic separation methods. Direct separation of isobaric metabolites from the complex tissue extract was validated using standards as well as implementing an HPLC separation prior to the DMS-MS analysis to pre-separate the species of interest. The ability to separate isobaric exogenous metabolites directly from a complex tissue extract is expected to facilitate the drug development process by increasing analytical throughput without the requirement for pre-ionization cleanup or separation strategies.

  16. Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

    NASA Astrophysics Data System (ADS)

    Ghobadi, Ahmadreza F.; Elliott, J. Richard

    2014-07-01

    In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of "statistical associating fluid theory" that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH2 and CH3 and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ˜2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ˜1% from simulation data while the theory reproduces the excess

  17. The non-Newtonian heat and mass transport of He 2 in porous media used for vapor-liquid phase separation. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.

    1985-01-01

    This investigation of vapor-liquid phase separation (VLPS) of He 2 is related to long-term storage of cryogenic liquid. The VLPS system utilizes porous plugs in order to generate thermomechanical (thermo-osmotic) force which in turn prevents liquid from flowing out of the cryo-vessel (e.g., Infrared Astronomical Satellite). An apparatus was built and VLPS data were collected for a 2 and a 10 micrometer sintered stainless steel plug and a 5 to 15 micrometer sintered bronze plug. The VLPS data obtained at high temperature were in the nonlinear turbulent regime. At low temperature, the Stokes regime was approached. A turbulent flow model was developed, which provides a phenomenological description of the VLPS data. According to the model, most of the phase separation data are in the turbulent regime. The model is based on concepts of the Gorter-Mellink transport involving the mutual friction known from the zero net mass flow (ZNMF) studies. The latter had to be modified to obtain agreement with the present experimental VLPS evidence. In contrast to the well-known ZNMF mode, the VLPS results require a geometry dependent constant (Gorter-Mellink constant). A theoretical interpretation of the phenomenological equation for the VLPS data obtained, is based on modelling of the dynamics of quantized vortices proposed by Vinen. In extending Vinen's model to the VLPS transport of He 2 in porous media, a correlation between the K*(GM) and K(p) was obtained which permits an interpretation of the present findings. As K(p) is crucial, various methods were introduced to measure the permeability of the porous media at low temperatures. Good agreement was found between the room temperature and the low temperature K(p)-value of the plugs.

  18. Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

    SciTech Connect

    Ghobadi, Ahmadreza F.; Elliott, J. Richard

    2014-07-14

    In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of “statistical associating fluid theory” that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH{sub 2} and CH{sub 3} and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ∼2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ∼1% from simulation data while the theory

  19. Vapor-liquid-solid epitaxial growth of Si1-xGex alloy nanowires. Composition dependence on precursor reactivity and morphology control for vertical forests

    DOE PAGESBeta

    Choi, S. G.; Manandhar, P.; Picraux, S. T.

    2015-07-07

    The growth of high-density group IV alloy nanowire forests is critical for exploiting their unique functionalities in many applications. Here, the compositional dependence on precursor reactivity and optimized conditions for vertical growth are studied for Si1- x Ge x alloy nanowires grown by the vapor-liquid-solid method. The nanowire composition versus gas partial-pressure ratio for germane-silane and germane-disilane precursor combinations is obtained at 350°C over a wide composition range (0.05 ≤ x ≤ 0.98) and a generalized model to predict composition for alloy nanowires is developed based on the relative precursor partial pressures and reactivity ratio. In combination with germane, silanemore » provides more precise compositional control at high Ge concentrations (x > 0.7), whereas disilane greatly increases the Si concentration for a given gas ratio and enables more precise alloy compositional control at small Ge concentrations (x < 0.3). Vertically oriented, non-kinking nanowire forest growth on Si (111) substrates is then discussed for silane/germane over a wide range of compositions, with temperature and precursor partial pressure optimized by monitoring the nanowire growth front using in-situ optical reflectance. For high Ge compositions (x ≈ 0.9), a “two-step” growth approach with nucleation at higher temperatures results in nanowires with high-density and uniform vertical orientation. Furthermore, increasing Si content (x ≈ 0.8), the optimal growth window is shifted to higher temperatures, which minimizes nanowire kinking morphologies. For Si-rich Si1- x Ge x alloys (x ≈ 0.25), vertical nanowire growth is enhanced by single-step, higher-temperature growth at reduced pressures.« less

  20. Vapor-liquid-solid epitaxial growth of Si1-xGex alloy nanowires: Composition dependence on precursor reactivity and morphology control for vertical forests

    NASA Astrophysics Data System (ADS)

    Choi, S. G.; Manandhar, P.; Picraux, S. T.

    2015-07-01

    Growth of high-density group IV alloy nanowire forests is critical for exploiting their unique functionalities in many applications. Here, the compositional dependence on precursor reactivity and optimized conditions for vertical growth are studied for Si1-xGex alloy nanowires grown by the vapor-liquid-solid method. The nanowire composition versus gas partial-pressure ratio for germane-silane and germane-disilane precursor combinations is obtained at 350 °C over a wide composition range (0.05 ≤ x ≤ 0.98) and a generalized model to predict composition for alloy nanowires is developed based on the relative precursor partial pressures and reactivity ratio. In combination with germane, silane provides more precise compositional control at high Ge concentrations (x > 0.7), whereas disilane greatly increases the Si concentration for a given gas ratio and enables more precise alloy compositional control at small Ge concentrations (x < 0.3). Vertically oriented, non-kinking nanowire forest growth on Si (111) substrates is then discussed for silane/germane over a wide range of compositions, with temperature and precursor partial pressure optimized by monitoring the nanowire growth front using in-situ optical reflectance. For high Ge compositions (x ≈ 0.9), a "two-step" growth approach with nucleation at higher temperatures results in nanowires with high-density and uniform vertical orientation. With increasing Si content (x ≈ 0.8), the optimal growth window is shifted to higher temperatures, which minimizes nanowire kinking morphologies. For Si-rich Si1-xGex alloys (x ≈ 0.25), vertical nanowire growth is enhanced by single-step, higher-temperature growth at reduced pressures.

  1. Measurement of vapor/liquid distributions in a binary-component fuel spray using laser imaging of droplet scattering and vapor absorption

    NASA Astrophysics Data System (ADS)

    Li, Shiyan; Zhang, Yuyin; Wu, Shenqi; Xu, Bin

    2014-08-01

    Fuel volatility has a great effect on its evaporation processes and the mixture formation and thus combustion and emissions formation processes in internal combustion engines. To date, however, instead of the actual gasoline or diesel fuel, many researchers have been using single-component fuel in their studies, because the composition of the former is too complicated to understand the real physics behind the evaporation and combustion characteristics. Several research groups have reported their results on droplets evaporation in a spray of multi-component fuel, carried out both numerically and experimentally. However, there are plenty of difficulties in quantitative determination of vapor concentration and droplet distributions of each component in a multicomponent fuel spray. In this study, to determine the vapor phase concentration and droplet distributions in an evaporating binary component fuel spray, a laser diagnostics based on laser extinction by droplet scattering and vapor absorption was developed. In practice, measurements of the vapor concentration distributions of the lower (n-tridencane) and higher (n-octane) volatility components in the binary component fuel sprays have been carried out at ambient temperatures of 473K and 573K, by substituting p-xylene for noctane or α-methylnaphthalene for n-tridecane. p-Xylene and α-methylnaphthalene were selected as the substitutes is because they have strong absorption band near 266nm and transparent near 532nm and, their thermo-physical properties are similar to those of the original component. As a demonstration experiment, vapor/liquid distribution of the lower boiling point (LBP) and higher boiling point (HBP) components in the binary component fuel spray have been obtained.

  2. Equilibrium solubilities of CO/sub 2/ and H/sub 2/S in diethanolamine (DEA) and methyldiethanolamine (MDEA) solutions

    SciTech Connect

    Ho, A.S.; Equren, P.R. )

    1988-01-01

    The ability to predict equilibrium phase behavior in systems containing CO/sub 2/ and/or H/sub 2/S in alkanolamine solutions such as diethanolamine (DEA) and methyldiethanolamine (MDEA) is of vital importance for proper design and operation of acid gases treating systems. Literature data for the solubilities of CO/sub 2/ and/or H/sub 2/S in DEA and MDEA systems have been compiled and evaluated. Experimental measurements have also been made to confirm literature data and to expand the data base. A vapor-liquid equilibrium (VLE) model similar to the one developed by Kent and Eisenberg has been developed to correlate the data. The model gives the most accurate predictions when compared to other VLE models available for predicting equilibrium acid gas partial pressures over DEA and MDEA solutions.

  3. Linear dependency of full scattering profile isobaric point on tissue diameter.

    PubMed

    Duadi, Hamootal; Feder, Idit; Fixler, Dror

    2014-02-01

    Most methods for measuring light-tissue interaction focus on volume reflectance, while very few measure light transmission. In a previous work, we suggested investigating the influence of blood vessel diameter on photons exiting the tissue at all exit angles to receive the full scattering profile. By this method, we have shown that there is a central angle, i.e., the isobaric point, independent of blood vessel diameter. The vessel diameter changes the effective reduced scattering coefficient. However, both the scattering profile and the value of the isobaric point strongly depend on optical properties and the exact geometry of the tissue. In this study, we investigate the dependency of the isobaric point on tissue diameter and scattering coefficient in both two-dimensional and three-dimensional simulations. We show that the value of this point linearly depends on tissue diameter. The findings of this work solve the dilemma of whether to measure transmission or reflection since the isobaric point reduces by half the total amount of exiting photons. Furthermore, the full scattering profile is sensitive to changes in the scattering properties, but a single isobaric point to these changes is expected. If this point is not found, it is a diagnostic indication of an unexpected change in the tissue. PMID:24522807

  4. Generation of multiple reporter ions from a single isobaric reagent increases multiplexing capacity for quantitative proteomics.

    PubMed

    Braun, Craig R; Bird, Gregory H; Wühr, Martin; Erickson, Brian K; Rad, Ramin; Walensky, Loren D; Gygi, Steven P; Haas, Wilhelm

    2015-10-01

    Isobaric labeling strategies for mass spectrometry-based proteomics enable multiplexed simultaneous quantification of samples and therefore substantially increase the sample throughput in proteomics. However, despite these benefits, current limits to multiplexing capacity are prohibitive for large sample sizes and impose limitations on experimental design. Here, we introduce a novel mechanism for increasing the multiplexing density of isobaric reagents. We present Combinatorial Isobaric Mass Tags (CMTs), an isobaric labeling architecture with the unique ability to generate multiple series of reporter ions simultaneously. We demonstrate that utilization of multiple reporter ion series improves multiplexing capacity of CMT with respect to a commercially available isobaric labeling reagent with preserved quantitative accuracy and depth of coverage in complex mixtures. We provide a blueprint for the realization of 16-plex reagents with 1 Da spacing between reporter ions and up to 28-plex at 6 mDa spacing using only 5 heavy isotopes per reagent. We anticipate that this improvement in multiplexing capacity will further advance the application of quantitative proteomics, particularly in high-throughput screening assays. PMID:26308379

  5. Vapor-liquid equilibria for 1,1,1,2-tetrafluoroethane + 1-chloro-1,2,2,2-tetrafluoroethane and 1-chloro-1,2,2,2-tetrafluoroethane + 1-chloro-1,1-difluoroethane systems

    SciTech Connect

    Lee, J.; Lee, J.; Kim, H.

    1996-07-01

    Isothermal vapor-liquid equilibria were determined for two binary mixtures of refrigerants with a circulation type apparatus. The 1,1,1,2-tetrafluoroethane (HFC-134a) + 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) system was studied at 296.45, 302.25, and 307.25 K. The 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) + 1-chloro-1,1-difluoroethane (HCFC-142b) system was studied at 298.15 and 312.15 K. At each temperature, the pressure and vapor and liquid compositions were measured. Results were correlated with the Peng-Robinson equation of state.

  6. Vapor-liquid equilibria for hydrogen fluoride + difluoromethane, + 1,1,1,2-tetrafluoroethane, and + 1-chloro-1,2,2,2-tetrafluoromethane at 283.3 and 298.2 K

    SciTech Connect

    Lee, J.; Kim, H.; Lim, J.S.; Kim, J.D.; Lee, Y.Y.

    1996-01-01

    The production of refrigerants involves the separation of multicomponent mixtures containing hydrogen fluoride, hydrogen chloride, and various chlorinated and fluorinated hydrocarbons. Therefore, it is essential to known the phase behavior of these mixtures. Isothermal vapor-liquid equilibria for hydrogen fluoride (HF) + difluoromethane (HFC-32), HF + 1,1,1,2-tetrafluoroethane (HFC-134a), and HF + 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) were measured by the P-T-x method at 283.3 and 298.2 K. Vapor compositions were calculated from these results. Among these systems, the HF + HFC-134a and HF + HCFC-124 systems exhibit minimum boiling azeotropes at both temperatures.

  7. The role of iterative isobar processes in nuclear matter and the effective nucleon-nucleon interaction

    NASA Astrophysics Data System (ADS)

    Dey, J.; Samanta, B. C.; Dey, M.

    1980-09-01

    A calculation is performed using lowest order Brueckner theory in momentum space, with explicit isobar configurations included through the coupled channel mathod. The effective interaction for the1 S 0-5 D 0 channel is extracted from this calculation. Two different transition potentials are used — one due to Green and Niskanen (1976), the other, due to Green and co-workers (1978). The nucleon-nucleon (NN) interaction used is the Reid soft core potential, compensated for the inclusion of the explicit isobar channel. The effective interaction shows marked momentum dependence in the intermediate range. The loss of attraction depends on the transition potential one chooses. The correlation function involving the nucleon-isobar intermediate state is anti-correlated to the NN part.

  8. Revalidation of the isobaric multiplet mass equation at A = 53, T = 3/2

    NASA Astrophysics Data System (ADS)

    Su, J.; Liu, W. P.; Zhang, N. T.; Shen, Y. P.; Lam, Y. H.; Smirnova, N. A.; MacCormick, M.; Wang, J. S.; Jing, L.; Li, Z. H.; Wang, Y. B.; Guo, B.; Yan, S. Q.; Li, Y. J.; Zeng, S.; Lian, G.; Du, X. C.; Gan, L.; Bai, X. X.; Gao, Z. C.; Zhang, Y. H.; Zhou, X. H.; Tang, X. D.; He, J. J.; Yang, Y. Y.; Jin, S. L.; Ma, P.; Ma, J. B.; Huang, M. R.; Bai, Z.; Zhou, Y. J.; Ma, W. H.; Hu, J.; Xu, S. W.; Ma, S. B.; Chen, S. Z.; Zhang, L. Y.; Ding, B.; Li, Z. H.; Audi, G.

    2016-05-01

    The T = 3 / 2 isobaric analog state (IAS) in 53Co is firmly established through a comprehensive measurement of β-delayed γ and proton decay of 53Ni. The determined excitation energy of 53Co IAS combined with the mass of 53Co generates a precise mass excess of - 38 333.6 (27) keV for the 53Co IAS, which is 70(18) keV lower than the previously adopted value. The new result solves a problem raised by incorrect assignments of the 53Co IAS of unexpected deviation from the isobaric multiplet mass equation (IMME) at A = 53, T = 3 / 2.

  9. Bayesian identification of protein differential expression in multi-group isobaric labelled mass spectrometry data.

    PubMed

    Jow, Howsun; Boys, Richard J; Wilkinson, Darren J

    2014-10-01

    In this paper we develop a Bayesian statistical inference approach to the unified analysis of isobaric labelled MS/MS proteomic data across multiple experiments. An explicit probabilistic model of the log-intensity of the isobaric labels' reporter ions across multiple pre-defined groups and experiments is developed. This is then used to develop a full Bayesian statistical methodology for the identification of differentially expressed proteins, with respect to a control group, across multiple groups and experiments. This methodology is implemented and then evaluated on simulated data and on two model experimental datasets (for which the differentially expressed proteins are known) that use a TMT labelling protocol. PMID:25153608

  10. Probing Temperature from Intermediate Mass Fragment by Isobaric Yield Ratio in Heavy-Ion Collisions

    NASA Astrophysics Data System (ADS)

    Yu, Mian; Wei, Hui-Ling; Ma, Chun-Wang

    2015-12-01

    A probe to extract the temperature (TIYR) from intermediate-mass fragment has been proposed using the isobaric yield ratio (IYR) difference based on the modified Fisher model. By analyzing the isobaric cross section in the measured 140A MeV 40,48Ca+9Be reactions, the TIYR can well fit the IYR difference for the large mass fragments. Because of the fragments are produced in different colliding regions, it is also suggested to select the fragments according to different mechanisms when using TIYR. Supported by Program for Science & Technology Innovation Talents in Universities of Henan Province under Grant No. 13HASTIT046

  11. High-Throughput Quantitative Proteomics Enabled by Mass Defect-Based 12-Plex DiLeu Isobaric Tags.

    PubMed

    Frost, Dustin C; Li, Lingjun

    2016-01-01

    Isobaric labeling has become a popular technique for high-throughput, mass spectrometry (MS)-based relative quantification of peptides and proteins. However, widespread use of the approach for large-scale proteomics applications has been limited by the high cost of commercial isobaric tags. To address this, we have developed our own N,N-dimethyl leucine (DiLeu) multiplex isobaric tags as a cost-effective alternative that can be synthesized with ease using readily available isotopic reagents. When paired with high-resolution tandem mass (MS(n)) acquisition, mass defect-based DiLeu isobaric tags allow relative quantification of up to twelve samples in a single liquid chromatography (LC)-MS(2) experiment. Herein, we present detailed methods for synthesis of 12-plex DiLeu isobaric tags, labeling of complex protein digest samples, analysis by high-resolution nanoLC-MS(n), and processing of acquired data. PMID:26867744

  12. Stable carbon and hydrogen isotope fractionation of dissolved organic groundwater pollutants by equilibrium sorption

    NASA Astrophysics Data System (ADS)

    Höhener, Patrick; Yu, Xianjing

    2012-03-01

    Linear free energy relationships (LFERs) were established which relate equilibrium vapor-liquid isotope effects to stable carbon and hydrogen isotope enrichment factors for equilibrium sorption to geosorbents. The LFERs were established for normal, cyclic or branched alkanes, monoaromatic hydrocarbons, and chloroethenes. These LFERs predict that isotopic light compounds sorb more strongly than their heavy counterparts. Defining fractionation as in classical literature by "heavy divided by light", carbon enrichment factors for equilibrium sorption were derived which ranged from - 0.13 ± 0.04‰ (benzene) to - 0.52 ± 0.19‰ (trichloroethene at 5-15 °C). Hydrogen enrichment factors for sorption of 14 different compounds were between - 2.4 and - 9.2‰. For perdeuterated hydrocarbons the predicted enrichment factors ranged from - 19 ± 5.4‰ (benzene) to - 64 ± 30‰ (cyclohexane). Equilibrium sorption experiments with a soil and activated carbon as sorbents were performed in the laboratory for perdeuterocyclohexane and perdeuterotoluene. The measured D/H enrichments agreed with the LFER prediction for both compounds and both sorbents within the uncertainty estimate of the prediction. The results of this work suggest that equilibrium sorption does create only very small isotope shifts for 13C in groundwater pollutants in aquifers. It is also suggested that deuterium shifts are expected to be higher, especially for strongly sorbing pollutants.

  13. Formation of isobaric discontinuities in large-scale flute drift motions

    SciTech Connect

    Dreizin, Y.A.; Sokolov, E.P.

    1982-05-01

    The flute drift motion in MHD-stable plasma configurations with closed lines of force is analyzed qualitatively. The onset of this motion can lead to isobaric discontinuities in experimentally observable quantitites: the electric potential and the electron and ion densities and temperatures.

  14. Masses of proton-rich T/sub z/<0 nuclei via the isobaric mass equation

    SciTech Connect

    Pape, A.; Antony, M.S.

    1988-07-01

    Masses of T/sub z/<0 nuclei through the element Sm, corresponding to Aless than or equal to117, have been calculated with the isobaric multiplet mass equation using parameterizations of its constant b and T/sub z/>0 reference masses of Wapstra, Audi, and Hoekstra. copyright 1988 Academic Press, Inc.

  15. Differential quantification of isobaric phosphopeptides using data-independent acquisition mass spectrometry.

    PubMed

    Sidoli, Simone; Fujiwara, Rina; Kulej, Katarzyna; Garcia, Benjamin A

    2016-07-19

    Phosphorylation is a post-translational modification (PTM) fundamental for processes such as signal transduction and enzyme activity. We propose to apply data-independent acquisition (DIA) using mass spectrometry (MS) to determine unexplored phosphorylation events on isobarically modified peptides. Such peptides are commonly not quantitatively discriminated in phosphoproteomics due to their identical mass. PMID:27301801

  16. Strategies for differentiation of isobaric flavonoids using liquid chromatography coupled to electrospray ionization mass spectrometry.

    PubMed

    Fridén, Mikael E; Sjöberg, Per J R

    2014-07-01

    Flavonoids are a class of secondary plant metabolites existing in great variety in nature. Due to this variety, identification can be difficult, especially as overlapping compounds in both chromatographic separations and mass spectrometric detection are common. Methods for distinguishing isobaric flavonoids using MS(2) and MS(3) have been developed. Chromatographic separation of various plant extracts was done with RP-HPLC and detected with positive ESI-MS operated in information-dependent acquisition (IDA) mode. Two methods for the determination of flavonoid identity and substitution pattern, both featuring IDA criteria, were used together with the HPLC equipment. A third method where the collision energy was ramped utilized direct infusion. With the developed strategies, it is possible to differentiate between many isobaric flavonoids. Various classes of flavonoids were found in all of the plant extracts, in the red onion extract 45 components were detected and for 29 of them the aglycone was characterized, while the substituents were tentatively identified for 31 of them. For the strawberry extract, those numbers were 66, 30 and 60, and for the cherry extract 99, 56 and 71. The great variety of flavonoids, several of them isobaric, found in each of the extracts highlights the need for reliable methods for flavonoid characterization. Methods capable of differentiating between most of the isobars analyzed have been developed. PMID:25044850

  17. High-Resolution Enabled 12-Plex DiLeu Isobaric Tags for Quantitative Proteomics

    PubMed Central

    2015-01-01

    Multiplex isobaric tags (e.g., tandem mass tags (TMT) and isobaric tags for relative and absolute quantification (iTRAQ)) are a valuable tool for high-throughput mass spectrometry based quantitative proteomics. We have developed our own multiplex isobaric tags, DiLeu, that feature quantitative performance on par with commercial offerings but can be readily synthesized in-house as a cost-effective alternative. In this work, we achieve a 3-fold increase in the multiplexing capacity of the DiLeu reagent without increasing structural complexity by exploiting mass defects that arise from selective incorporation of 13C, 15N, and 2H stable isotopes in the reporter group. The inclusion of eight new reporter isotopologues that differ in mass from the existing four reporters by intervals of 6 mDa yields a 12-plex isobaric set that preserves the synthetic simplicity and quantitative performance of the original implementation. We show that the new reporter variants can be baseline-resolved in high-resolution higher-energy C-trap dissociation (HCD) spectra, and we demonstrate accurate 12-plex quantitation of a DiLeu-labeled Saccharomyces cerevisiae lysate digest via high-resolution nano liquid chromatography–tandem mass spectrometry (nanoLC–MS2) analysis on an Orbitrap Elite mass spectrometer. PMID:25405479

  18. Residue Coulomb Interaction Among Isobars and Its Influence in Symmetry Energy of Neutron-Rich Fragment

    NASA Astrophysics Data System (ADS)

    Ma, Chun-Wang; Wang, Shan-Shan; Zhang, Yan-Li; Zhao, Yi-Long; Wei, Hui-Ling

    2015-09-01

    The residue Coulomb interaction (RCI), which affects the result of symmetry-energy coefficient of neutron-rich nucleus in isobaric yield ratio (IYR) method, is difficult to be determined. Four RCI approximations are investigated: (i) The M1-RCI adopting the ac/T (the ratio of Coulomb energy coefficient to temperature) determined from the IYR of mirror-nucleus fragments; (ii) The M2-RCI by fitting the difference between IYRs; (iii) The M3-RCI adopting the standard Coulomb energy at a temperature T = 2 MeV; and (iv) Neglecting the RCI among isobars. The M1-, M2- and M3-RCI are no larger than 0.4. In particular, the M2-RCI is very close to zero. The effects of RCI in asym/T of fragment are also studied. The M1- and M4-asym/T are found to be the lower and upper limitations of asym/T, respectively. The M2-asym/T overlaps the M4-asym/T, which indicates that the M2-RCI is negligible in the IYR method, and the RCI among the three isobars can be neglected. The relative consistent low values of M3-asym/T (7.5 ± 2.5) are found in very neutron-rich isobars. Supported by the Program for Science & Technology Innovation Talents in Universities of Henan Province (13HASTIT046), and Young Teacher Project in Henan Normal University (HNU), China

  19. PVT measurements on tetrafluoroethane (R134a) along the vapor-liquid equilibrium boundary between 288 and 373 K and in the liquid state from the triple point to 265 K

    SciTech Connect

    Blanke, W.; Klingenberg, G.; Weiss, R.

    1995-09-01

    For the investigations of the gas-liquid phase equilibria, a new apparatus has been developed capable of simultaneously determining the pressure and the liquid and vapor densities using Archmiedes` principle. The relative measurement uncertainties of the liquid and vapor densities of R134a (purity, 99.999%) at 313 K are 2 X 10 {sup -4} and 7 X 10{sup -4}, respectively (95% confidence level). For the measurements in the liquid region along nine quasi-isochores at pressures up to 5MPa, an isochoric apparatus was used. The relative measurement uncertainty of pv/(RT) is less than 1X10{sup -3}. In addition to the investigation of the (p,v,T) properties, the temperature and pressure at the triple point and the vapor pressure between the triple point and 265 K were measured. On the basis of these data, a vapor pressure correlation has been developed that reproduces the measured vapor pressures within the uncertainty of measurement. The results of our measurements of other research groups.

  20. Liquid-Vapor Equilibrium of Multicomponent Cryogenic Systems

    NASA Technical Reports Server (NTRS)

    Thompson, W. Reid; Calado, Jorge C. G.; Zollweg, John A.

    1990-01-01

    Liquid-vapor and solid-vapor equilibria at low to moderate pressures and low temperatures are important in many solar system environments, including the surface and clouds of Titan, the clouds of Uranus and Neptune, and the surfaces of Mars and Triton. The familiar cases of ideal behavior are limiting cases of a general thermodynamic representation for the vapor pressure of each component in a homogeneous multicomponent system. The fundamental connections of laboratory measurements to thermodynamic models are through the Gibbs-Duhem relation and the Gibbs-Helmholtz relation. Using laboratory measurements of the total pressure, temperature, and compositions of the liquid and vapor phases at equilibrium, the values of these parameters can be determined. The resulting model for vapor-liquid equilibrium can then conveniently and accurately be used to calculate pressures, compositions, condensation altitudes, and their dependencies on changing climatic conditions. A specific system being investigated is CH4-C2H6-N2, at conditions relevant to Titan's surface and atmosphere. Discussed are: the modeling of existing data on CH4-N2, with applications to the composition of Titan's condensate clouds; some new measurements on the CH4-C2H6 binary, using a high-precision static/volumetric system, and on the C2H6-N2 binary, using the volumetric system and a sensitive cryogenic flow calorimeter; and describe a new cryogenic phase-equilibrium vessel with which we are beginning a detailed, systematic study of the three constituent binaries and the ternary CH4-C2H6-N2 system at temperatures ranging from 80 to 105 K and pressures from 0.1 to 7 bar.

  1. Vapor-liquid equilibria for the systems composed of 1-chloro-1,1-difluoroethane, 1,1-dichloro-1-fluoroethane, and 1,1,1-trichloroethane at 50.1 C

    SciTech Connect

    Kang, Y.W.; Lee, Y.Y.

    1996-03-01

    Isothermal vapor-liquid equilibria for the three binary systems 1-chloro-1,1-difluoroethane + 1,1-dichloro-1-fluoroethane, 1-chloro-1,1-difluoroethane + 1,1,1-trichloroethane, and 1,1-dichloro-1-fluoroethane + 1,1,1-trichloroethane and the ternary system 1-chloro-1,1-difluoromethane + 1,1-dichloro-1-fluoroethane + 1,1,1-trichloroethane have been measured at 50.1 C. The experimental data for the binary systems are correlated with the Peng-Robinson equation of state, and the relevant parameters are presented. The predicted results for the ternary system were found to be in good agreement with the experimental data.

  2. Quantitation of protein post-translational modifications using isobaric tandem mass tags.

    PubMed

    Liang, Hui-Chung; Lahert, Emma; Pike, Ian; Ward, Malcolm

    2015-01-01

    Post-translational modifications (PTMs) of proteins are known to modulate many cellular processes and their qualitative and quantitative evaluation is fundamental for understanding the mechanisms of biological events. Over the past decade, improvements in sample preparation techniques and enrichment strategies, the development of quantitative labeling strategies, the launch of a new generation of mass spectrometers and the creation of bioinformatics tools for the interrogation of ever larger datasets has established MS-based quantitative proteomics as a powerful workflow for global proteomics, PTM analysis and the elucidation of key biological mechanisms. With the advantage of their multiplexing capacity and the flexibility of an ever-growing family of different peptide-reactive groups, isobaric tandem mass tags facilitate quantitative proteomics and PTM experiments and enable higher sample throughput. In this review, we focus on the technical concept and utility of the isobaric tandem mass tag labeling approach to PTM analysis, including phosphorylation, glycosylation and S-nitrosylation. PMID:25697195

  3. Revalidation of the isobaric multiplet mass equation for the A=20 quintet

    DOE PAGESBeta

    Glassman, B. E.; Pérez-Loureiro, D.; Wrede, C.; Allen, J.; Bardayan, D. W.; Bennett, M. B.; Brown, B. A.; Chipps, K. A.; Febbraro, M.; Fry, C.; et al

    2015-10-29

    An unexpected breakdown of the isobaric multiplet mass equation in the A = 20, T = 2 quintet was recently reported, presenting a challenge to modern theories of nuclear structure. In the present work, the excitation energy of the lowest T = 2 state in Na-20 has been measured to be 6498.4 +/- 0.2stat ± 0.4syst keV by using the superallowed 0+ → 0+ beta decay of Mg-20 to access it and an array of high-purity germanium detectors to detect its gamma-ray deexcitation. This value differs by 27 keV (1.9 standard deviations) from the recommended value of 6525 ± 14more » keV and is a factor of 28 more precise. The isobaric multiplet mass equation is shown to be revalidated when the new value is adopted.« less

  4. 'Coulomb' description of basic relaxation parameters of isobar analog and charge-exchange giant monopole resonances

    SciTech Connect

    Gorelik, M. L.; Rykovanov, V. S.; Urin, M. G.

    2010-12-15

    Within a semimicroscopic approach, basic relaxation parameters of the isobaric analog resonance and of the charge-exchange giant monopole resonance, which is an overtone of the isobaric analog resonance, are interpreted in terms of the mean Coulomb field of a nucleus. The continuum version of the random-phase approximation, allowance for an approximate isospin conservation in nuclei in an explicit form, and a phenomenological description of the fragmentation effect are basic ingredients of the approach used. The aforementioned parameters were calculated for a number of magic and near-magic nuclei by using a partly self-consistent phenomenological nuclear mean field and the isovector part of the Landau-Migdal interaction in the particle-hole channel. The results of the calculations are compared with corresponding experimental data.

  5. Dependence of the isobaric specific heat capacity of water vapor on the pressure and temperature

    NASA Astrophysics Data System (ADS)

    Vestfálová, Magda; Šafařík, Pavel

    2016-03-01

    The fundamental base for the calculation of the thermodynamic properties of substances is the thermal equation of state and the dependence of some of the basic specific heat capacities on temperature. Dependence of isobaric specific heat capacity on the pressure can already be deduced from these relations. International standards of the properties of water and steam are based on the new scientific formulation IAPWS-95. The equation is in the form of Helmholtz dimensionless function with very much parameters. The aim of this paper is to design the simple dependence of the isobaric specific heat capacity of water vapor on the pressure and temperature in the range in which the steam occurs in the atmospheric moist air.

  6. Isobars of an ideal Bose gas within the grand canonical ensemble

    NASA Astrophysics Data System (ADS)

    Jeon, Imtak; Kim, Sang-Woo; Park, Jeong-Hyuck

    2011-08-01

    We investigate the isobar of an ideal Bose gas confined in a cubic box within the grand canonical ensemble for a large yet finite number of particles, N. After solving the equation of the spinodal curve, we derive precise formulas for the supercooling and the superheating temperatures that reveal an N-1/3 or N-1/4 power correction to the known Bose-Einstein condensation temperature in the thermodynamic limit. Numerical computations confirm the accuracy of our analytical approximation, and further show that the isobar zigzags on the temperature-volume plane if N≥14393. In particular, for the Avogadro’s number of particles, the volume expands discretely about 105 times. Our results quantitatively agree with a previous study on the canonical ensemble within 0.1% error.

  7. Isobaric Heat Capacity, Isothermal Compressibility and Fluctuational Properties of 1-Bromoalkanes

    NASA Astrophysics Data System (ADS)

    Korotkovskii, V. I.; Ryshkova, O. S.; Neruchev, Yu. A.; Goncharov, A. L.; Postnikov, E. B.

    2016-06-01

    We present results of the experimental measurements of the isobaric heat capacity for 1-bromohexane, 1-bromoheptane, 1-bromooctane, 1-bromononane, 1-bromodecane, 1-bromoundecane, 1-bromododecane and 1-bromotetradecane at normal pressure and the speed of sound and the density for 1-bromotetradecane within the temperature range 298.15-423.15 K. These data on the isobaric heat capacity and the literature-based reference data for the density and the speed of sound were used to calculate the isothermal compressibility and the inverse reduced fluctuations. Based on the comparison of the results for pure n-alkanes and α ,ω -dibromoalkanes, we discuss the influence of bromine atom on the volume fluctuations.

  8. Nonresonant Background in Isobaric Models of Photoproduction of η-Mesons on Nucleons

    NASA Astrophysics Data System (ADS)

    Tryasuchev, V. A.; Alekseev, B. A.; Yakovleva, V. S.; Kondratyeva, A. G.

    2016-07-01

    Within the framework of isobaric models of pseudoscalar meson photoproduction, the nonresonant background of photoproduction of η-mesons on nucleons is investigated as a function of energy. A bound on the magnitude of the pseudoscalar coupling constant of the η-meson with a nucleon is obtained: g {ηNN/ 2}/4π ≤ 0.01, and a bound on vector meson exchange models is also obtained.

  9. Densities, isobaric thermal expansion coefficients and isothermal compressibilities of linear alkylbenzene

    NASA Astrophysics Data System (ADS)

    Zhou, X.; Zhang, Q. M.; Liu, Q.; Zhang, Z. Y.; Ding, Y. Y.; Zhou, L.; Cao, J.

    2015-05-01

    We report the measurements of the densities of linear alkylbenzene at three temperatures over 4 to 23 °C with pressures up to 10 MPa. The measurements have been analysed to yield the isobaric thermal expansion coefficients and, so far for the first time, isothermal compressibilities of linear alkylbenzene. Relevance of results for current generation (i.e., Daya Bay) and next generation (i.e. JUNO) large liquid scintillator neutrino detectors are discussed.

  10. Nonresonant Background in Isobaric Models of Photoproduction of η-Mesons on Nucleons

    NASA Astrophysics Data System (ADS)

    Tryasuchev, V. A.; Alekseev, B. A.; Yakovleva, V. S.; Kondratyeva, A. G.

    2016-07-01

    Within the framework of isobaric models of pseudoscalar meson photoproduction, the nonresonant background of photoproduction of η-mesons on nucleons is investigated as a function of energy. A bound on the magnitude of the pseudoscalar coupling constant of the η-meson with a nucleon is obtained: g η NN 2 /4π ≤ 0.01, and a bound on vector meson exchange models is also obtained.

  11. CONSTANd : A Normalization Method for Isobaric Labeled Spectra by Constrained Optimization.

    PubMed

    Maes, Evelyne; Hadiwikarta, Wahyu Wijaya; Mertens, Inge; Baggerman, Geert; Hooyberghs, Jef; Valkenborg, Dirk

    2016-08-01

    In quantitative proteomics applications, the use of isobaric labels is a very popular concept as they allow for multiplexing, such that peptides from multiple biological samples are quantified simultaneously in one mass spectrometry experiment. Although this multiplexing allows that peptide intensities are affected by the same amount of instrument variability, systematic effects during sample preparation can also introduce a bias in the quantitation measurements. Therefore, normalization methods are required to remove this systematic error. At present, a few dedicated normalization methods for isobaric labeled data are at hand. Most of these normalization methods include a framework for statistical data analysis and rely on ANOVA or linear mixed models. However, for swift quality control of the samples or data visualization a simple normalization technique is sufficient. To this aim, we present a new and easy-to-use data-driven normalization method, named CONSTANd. The CONSTANd method employs constrained optimization and prior information about the labeling strategy to normalize the peptide intensities. Further, it allows maintaining the connection to any biological effect while reducing the systematic and technical errors. As a result, peptides can not only be compared directly within a multiplexed experiment, but are also comparable between other isobaric labeled datasets from multiple experimental designs that are normalized by the CONSTANd method, without the need to include a reference sample in every experimental setup. The latter property is especially useful when more than six, eight or ten (TMT/iTRAQ) biological samples are required to detect differential peptides with sufficient statistical power and to optimally make use of the multiplexing capacity of isobaric labels. PMID:27302888

  12. Oxygen chemisorption on V/sub 2/O/sub 5/: isotherms and isobars of adsorption

    SciTech Connect

    Rey, L.; Gambaro, L.A.; Thomas, H.J.

    1984-06-01

    Experimental results of oxygen adsorption on V/sub 2/O/sub 5/ (isotherms and isobars) are reported. In its normal state V/sub 2/O/sub 5/ is a nonstoichiometric oxide that shows oxygen vacancies with the subsequent formation of V/sup 4 +/ ions. A model is developed for the interaction between oxygen (gaseous, adsorbed, and bulk) and the solid phase (V/sub 2/O/sub 5/). 12 references, 4 figures, 1 table.

  13. A regression model for calculating the boiling point isobars of tetrachloromethane-based binary solutions

    NASA Astrophysics Data System (ADS)

    Preobrazhenskii, M. P.; Rudakov, O. B.

    2016-01-01

    A regression model for calculating the boiling point isobars of tetrachloromethane-organic solvent binary homogeneous systems is proposed. The parameters of the model proposed were calculated for a series of solutions. The correlation between the nonadditivity parameter of the regression model and the hydrophobicity criterion of the organic solvent is established. The parameter value of the proposed model is shown to allow prediction of the potential formation of azeotropic mixtures of solvents with tetrachloromethane.

  14. Resonance ionization mass spectrometric study of the promethium/samarium isobaric pair

    SciTech Connect

    Shaw, R.W.; Young, J.P.; Smith, D.H.

    1988-01-01

    Samarium daughters are problematic in isotope ratio measurements of promethium because they are isobaric. Resonance ionization mass spectrometry was utilized to circumvent this problem. An ionization selectivity factor of at least 1000:1 has been measured for promethium over samarium at 584.6 nm. Resonance ionization spectra have been recorded for both elements over the 528-560 and 580-614 nm wavelength ranges.

  15. [Nursing Care of Lumbar Spine Fusion Surgery Using a Semi-Rigid Device (ISOBAR)].

    PubMed

    Wu, Meng-Shan; Su, Shu-Fen

    2016-04-01

    Aging frequently induces degenerative changes in the spine. Patients who suffer from lumbar degenerative disease tend to have lower back pain, neurological claudication, and neuropathy. Furthermore, incontinence may be an increasing issue as symptoms become severe. Lumbar spine fusion surgery is necessary if clinical symptoms continue to worsen or if the patient fails to respond to medication, physical therapy, or alternative treatments. However, this surgical procedure frequently induces adjacent segment disease (ASD), which is evidenced by the appearance of pathological changes in the upper and lower sections of the spinal surgical sites. In 1997, ISOBAR TTL dynamic rod stabilization was developed for application in spinal fusion surgery to prevent ASD-related complications. The device has proven effective in reducing pain in the lower back and legs, decreasing functional disability, improving quality of life, and retarding disc degeneration. However, the effectiveness of this intervention in decreasing the incidence of ASD requires further research investigation, and relevant literature and research in Taiwan is still lacking. This article discusses lumbar degenerative disease, its indications, the contraindications of lumbar spine fusion surgery using ISOBAR, and related postoperative nursing care. We hope this article provides proper and new knowledge to clinical nurses for the care of patients undergoing lumbar spine fusion surgery with ISOBAR. PMID:27026564

  16. Target effects in isobaric yield ratio differences between projectile fragmentation reactions

    NASA Astrophysics Data System (ADS)

    Ma, Chun-Wang; Zhang, Yan-Li; Qiao, Chun-Yuan; Wang, Shan-Shan

    2015-01-01

    Background: The isobaric yield ratio difference (IBD) between reactions is know to be sensitive to the density difference between projectiles in heavy-ion collisions around the Fermi energy. Purpose: The target effects in the isobaric yield ratio (IYR) and the IBD results have been studied. Methods: The amount of isotopes in the 140 A MeV 48 ,40Ca +181Ta /9Be and 58 ,64Ni +181Ta /9Be reactions have been previously measured with high accuracy. The IYR and IBD results have been obtained from these reactions to study the effects of the light 9Be and heavy 181Ta targets. A ratio (rΔ μ) between the IBD results for the reactions with Ta and Be targets is defined to quantitatively show the target dependence of the IBD results. Results The IYRs for reactions with symmetric projectiles are more easily affected than those for reactions with neutron-rich projectiles. The IBD results are suppressed by using the 181Ta target to different degrees. Conclusions: The IYR and IBD results are influenced by the target used. The IBD for the I =1 isobaric chain is suggested as a probe to study the difference between the neutron and proton densities of the reaction systems.

  17. Enhanced sample multiplexing for nitrotyrosine-modified proteins using combined precursor isotopic labeling and isobaric tagging.

    PubMed

    Robinson, Renã A S; Evans, Adam R

    2012-06-01

    Current strategies for identification and quantification of 3-nitrotyrosine (3NT) post-translationally modified proteins (PTM) generally rely on biotin/avidin enrichment. Quantitative approaches have been demonstrated which employ isotopic labeling or isobaric tagging in order to quantify differences in the relative abundances of 3NT-modified proteins in two or potentially eight samples, respectively. Here, we present a novel strategy which uses combined precursor isotopic labeling and isobaric tagging (cPILOT) to increase the multiplexing capability of quantifying 3NT-modified proteins to 12 or 16 samples using commercially available tandem mass tags (TMT) or isobaric tags for relative and absolute quantification (iTRAQ), respectively. This strategy employs "light" and "heavy" labeled acetyl groups to block both N-termini and lysine residues of tryptic peptides. Next, 3NT is reduced to 3-aminotyrosine (3AT) using sodium dithionite followed by derivatization of light and heavy labeled 3AT-peptides with either TMT or iTRAQ multiplex reagents. We demonstrate the proof-of-principle utility of cPILOT with in vitro nitrated bovine serum albumin (BSA) and mouse splenic proteins using TMT(0), TMT(6), and iTRAQ(8) reagents and discuss limitations of the strategy. PMID:22509719

  18. Delta-Isobar Production in the Hard Photodisintegration of a Deuteron

    NASA Astrophysics Data System (ADS)

    Granados, Carlos; Sargsian, Misak

    2010-02-01

    Hard photodisintegration of the deuteron in delta-isobar production channels is proposed as a useful process in identifying the quark structure of hadrons and of hadronic interactions at large momentum and energy transfer. The reactions are modeled using the hard re scattering model, HRM, following previous works on hard breakup of a nucleon nucleon (NN) system in light nuclei. Here,quantitative predictions through the HRM require the numerical input of fits of experimental NN hard elastic scattering cross sections. Because of the lack of data in hard NN scattering into δ-isobar channels, the cross section of the corresponding photodisintegration processes cannot be predicted in the same way. Instead, the corresponding NN scattering process is modeled through the quark interchange mechanism, QIM, leaving an unknown normalization parameter. The observables of interest are ratios of differential cross sections of δ-isobar production channels to NN breakup in deuteron photodisintegration. Both entries in these ratios are derived through the HRM and QIM so that normalization parameters cancel out and numerical predictions can be obtained. )

  19. Coupled-channel treatment of Isobaric Analog Resonances in (p,p') Capture Processes

    SciTech Connect

    Thompson, I J; Arbanas, Goran

    2013-01-01

    With the advent of nuclear reactions on unstable isotopes, there has been a renewed interest in using isobaric analogue resonances (IAR) as a tool for probing the nuclear structure. The position and width of isobaric analogue resonances in nucleon-nucleus scattering are accurate and detailed indicators of the positions of resonances and bound states with good single-particle characters. We report on implementation within our coupled-channels code FRESCO of the charge-exchange interaction term that transforms an incident proton into a neutron. Isobaric analog resonances are seen as peaks in gamma-ray spectrum when the proton is transformed into a neutron at an energy near a neutron bound state. The Lane coupled-channels formalism was extended to follow the nonorthogonality of this neutron channel with that configuration of an inelastic outgoing proton, and the target being left in a particle-hole excited state. This is tested for 208Pb, for which good (p,p g)

  20. Coupled-channel Treatment of Isobaric Analog Resonances in (p,p‧) Capture Processes

    NASA Astrophysics Data System (ADS)

    Thompson, I. J.; Arbanas, G.

    2014-04-01

    With the advent of nuclear reactions on unstable isotopes, there has been a renewed interest in using isobaric analogue resonances (IAR) as a tool for probing the nuclear structure. The position and width of isobaric analogue resonances in nucleon-nucleus scattering are accurate and detailed indicators of the positions of resonances and bound states with good single-particle characters. We report on implementation within our coupled-channels code FRESCO of the charge-exchange interaction term that transforms an incident proton into a neutron. Isobaric analog resonances are seen as peaks in γ-ray spectrum when the proton is transformed into a neutron at an energy near a neutron bound state. The Lane coupled-channels formalism was extended to follow the non-orthogonality of this neutron channel with that configuration of an inelastic outgoing proton, and the target being left in a particle-hole excited state. This is tested for 208Pb, for which good (p,p'γ) coincidence data exists.

  1. Fractionation of Cu and Mo isotopes caused by vapor-liquid partitioning, evidence from the Dahutang W-Cu-Mo ore field

    NASA Astrophysics Data System (ADS)

    Yao, Junming; Mathur, Ryan; Sun, Weidong; Song, Weile; Chen, Huayong; Mutti, Laurence; Xiang, Xinkui; Luo, Xiaohong

    2016-05-01

    The study presents δ65Cu and δ97Mo isotope values from cogenetic chalcopyrite and molybdenite found in veins and breccias of the Dahutang W-Cu-Mo ore field in China. The samples span a 3-4 km range. Both isotopes show a significant degree of fractionation. Cu isotope values in the chalcopyrite range from -0.31‰ to +1.48‰, and Mo isotope values in the molybdenite range from -0.03‰ to +1.06‰. For the cogenetic sulfide veined samples, a negative slope relationship exists between δ65Cu and δ97Mo values, which suggest a similar fluid history. Rayleigh distillation models the vein samples' change in isotope values. The breccia samples do not fall on the trend, thus indicating a different source mineralization event. Measured fluid inclusion and δD and δ18O data from cogenetic quartz indicate changes in temperature, and mixing of fluids do not appear to cause the isotopic shifts measure. Related equilibrium processes associated with the partitioning of metal between the vapor-fluid in the hydrothermal system could be the probable cause for the relationship seen between the two isotope systems.

  2. 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…

  3. Effect of isospin dependence of radius on transverse flow and fragmentation in isobaric pairs

    NASA Astrophysics Data System (ADS)

    Gautam, Sakshi

    2013-11-01

    We study the role of nuclear structure effects through radius in reaction dynamics via transverse flow and multifragmentation of isobaric colliding pairs. Our study reveals that isospin-dependent radius [proposed by Royer and Rousseau [Eur. Phys. J. A10.1140/epja/i2008-10745-8 42, 541 (2009)] has significant effect towards isospin effects. The collective flow behavior and fragmentation pattern of neutron-rich system with respect to neutron-deficient system is found to get reversed with isospin-dependent radius compared to that with liquid drop radius.

  4. Coefficients of the isobaric mass equation and their correlations with various nuclear parameters

    SciTech Connect

    Britz, J.; Pape, A.; Antony, M.S.

    1998-05-01

    The coefficients of the isobaric multiplet mass equation M = a + bT{sub z} + cT{sub z}{sup 2} have been calculated for the 430 identified T = 1/2, 1, 3/2, 2 multiplets and correlations of its b, c coefficients with various nuclear parameters have been sought. For most mass numbers A there is a tendency for b to increase, and for c to decrease, with the average excitation energy of the multiplet. There seems to be no separate dependence of b or c on spin, but there could be a dependence of b on parity.

  5. The influence of the droplet composition on the vapor-liquid-solid growth of InAs nanowires on GaAs (111)B by metal-organic vapor phase epitaxy

    NASA Astrophysics Data System (ADS)

    Bauer, Jens; Gottschalch, Volker; Wagner, Gerald

    2008-12-01

    The heteroepitaxial growth of InAs nanowires (NWs) on GaAs (1¯1¯1¯)B substrate was investigated by metal-organic vapor phase epitaxy. The vapor-liquid-solid (VLS) growth mechanism was applied with gold as seed material. InAs NW with two types of morphology were observed. The first morphology type exhibited a tapered NW shape. In a distinct region below the alloy particle the shape was influenced by the precursor surface diffusion. The NW growth was attributed to Au-rich liquid alloy particles containing gallium as a result of the initial Au-GaAs interaction. Differential scanning calorimetry measurements revealed the lowest eutectic temperature of the Au-Ga-In liquid alloy for different compositions. For a considerable amount of gallium inside the ternary alloy, the eutectic temperature was found to be below the InAs NW growth temperature window. A second type of morphology with a more columnlike shape was related to a very high indium fraction inside the liquid alloy particle during VLS growth. These NW exhibited a change in the side facet orientation from {2¯11} to {1¯10} below the droplet. Additionally, the sample structure was studied by transmission electron microscopy. A change in the InAs NW crystal structure from sphalerite-type to mainly wurtzite-type was observed with an increase in the growth temperature.

  6. 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)

  7. 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.

  8. The MR-TOF-MS isobar separator for the TITAN facility at TRIUMF

    NASA Astrophysics Data System (ADS)

    Jesch, Christian; Dickel, Timo; Plaß, Wolfgang R.; Short, Devin; Ayet San Andres, Samuel; Dilling, Jens; Geissel, Hans; Greiner, Florian; Lang, Johannes; Leach, Kyle G.; Lippert, Wayne; Scheidenberger, Christoph; Yavor, Mikhail I.

    2015-11-01

    At TRIUMF's Ion Trap for Atomic and Nuclear Science (TITAN) a multiple-reflection time-of-flight mass spectrometer (MR-TOF-MS) will extend TITAN's capabilities and facilitate mass measurements and in-trap decay spectroscopy of exotic nuclei that so far have not been possible due to strong isobaric contamination. This MR-TOF-MS will also enable mass measurements of very short-lived nuclides (half-life > 1 ms) that are produced in very low quantities (a few detected ions overall). In order to allow the installation of an MR-TOF-MS in the restricted space on the platform, on which the TITAN facility is located, novel mass spectrometric methods have been developed. Transport, cooling and distribution of the ions inside the device is done using a buffer gas-filled RFQ-based ion beam switchyard. Mass selection is achieved using a dynamic retrapping technique after time-of-flight analysis in an electrostatic isochronous reflector system. Only due to the combination of these novel methods the realization of an MR-TOF-MS based isobar separator at TITAN has become possible. The device has been built, commissioned off-line and is currently under installation at TITAN.

  9. Two-proton decay from Isobaric Analog States of light nuclei

    NASA Astrophysics Data System (ADS)

    Brown, Kyle

    2014-03-01

    Recent experiments at the National Superconducting Cyclotron Laboratory at Michigan State University using the charged-particle array HiRA and the gamma-ray array CAESAR have shed light on a new class of two-proton emitters associated with Isobaric Analog States (IAS). The two-proton decay is to the Isobaric Analog state of the daughter, which then gamma decays. These isospin-allowed transitions occur when one-proton decays are forbidden by either energy or isospin conservation, and when two-proton decay to the ground state is isospin forbidden. Three possible examples of this decay path will be discussed (8BIAS, 12NIAS, and 16FIAS) . The known IAS of 8C in 8B was confirmed to decay by two-proton emission to the 3.56 MeV IAS in 6Li. While the IAS in 8B was previously known, it was measured in this experiment with unbiased statistics and in coincidence with the 3.56 MeV gamma-ray. The IAS in 16F was investigated for the first time in this experiment and is still under investigation. Previous work on the IAS of 12O in 12N at the Cyclotron Institute at Texas A&M will also be presented.

  10. Two-proton decay of the 6Be ground state and the double isobaric analog of 11Li

    NASA Astrophysics Data System (ADS)

    Charity, R. J.; Elson, J. M.; Komarov, S.; Sobotka, L. G.; Manfredi, J.; Shane, R.; Egorova, I. A.; Grigorenko, L. V.; Hagino, K.; Bazin, D.; Chajecki, Z.; Coupland, D.; Gade, A.; Iwasaki, H.; Kilbrun, M.; Lee, J.; Lukyanov, S. M.; Lynch, W. G.; Mocko, M.; Lobastov, S. P.; Rodgers, A.; Sanetullaev, A.; Tsang, M. B.; Wallace, M. S.; Winkelbauer, J.; Youngs, M.; Hudan, S.; Metelko, C.; Famino, M. A.; Marley, S. T.; Shetty, D. V.; Wuosmaa, A. H.; van Goethem, M. J.; Zhukov, M. V.

    2013-03-01

    Two-proton decay is discussed in a number of light isobaric multiplets. For the lightest two-proton emitter, 6Be, the momentum correlations between the three decay products were measured and found to be consistent with quantum-mechanical three-cluster-model calculations. Two-proton decay was also found for two members of the A=8 and A=11 quintets. Finally, a third member of the A=11 sextet, the double isobaric analog of the halo nucleus 11Li in 11B was observed by its two-proton decay.

  11. Equilibrium games in networks

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

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

  12. Vapor-liquid-solid epitaxial growth of Si1-xGex alloy nanowires. Composition dependence on precursor reactivity and morphology control for vertical forests

    SciTech Connect

    Choi, S. G.; Manandhar, P.; Picraux, S. T.

    2015-07-07

    The growth of high-density group IV alloy nanowire forests is critical for exploiting their unique functionalities in many applications. Here, the compositional dependence on precursor reactivity and optimized conditions for vertical growth are studied for Si1- x Ge x alloy nanowires grown by the vapor-liquid-solid method. The nanowire composition versus gas partial-pressure ratio for germane-silane and germane-disilane precursor combinations is obtained at 350°C over a wide composition range (0.05 ≤ x ≤ 0.98) and a generalized model to predict composition for alloy nanowires is developed based on the relative precursor partial pressures and reactivity ratio. In combination with germane, silane provides more precise compositional control at high Ge concentrations (x > 0.7), whereas disilane greatly increases the Si concentration for a given gas ratio and enables more precise alloy compositional control at small Ge concentrations (x < 0.3). Vertically oriented, non-kinking nanowire forest growth on Si (111) substrates is then discussed for silane/germane over a wide range of compositions, with temperature and precursor partial pressure optimized by monitoring the nanowire growth front using in-situ optical reflectance. For high Ge compositions (x ≈ 0.9), a “two-step” growth approach with nucleation at higher temperatures results in nanowires with high-density and uniform vertical orientation. Furthermore, increasing Si content (x ≈ 0.8), the optimal growth window is shifted to higher temperatures, which minimizes nanowire kinking morphologies. For Si-rich Si1- x Ge x alloys (x ≈ 0.25), vertical nanowire growth is enhanced by single-step, higher-temperature growth at reduced pressures.

  13. An ion guide laser ion source for isobar-suppressed rare isotope beams

    SciTech Connect

    Raeder, Sebastian Ames, Friedhelm; Bishop, Daryl; Bricault, Pierre; Kunz, Peter; Mjøs, Anders; Heggen, Henning; Institute of Applied Physics, TU Darmstadt, Schlossgartenstr. 7, 64289 Darmstadt ; Lassen, Jens Teigelhöfer, Andrea; Department of Physics and Astronomy, University of Manitoba, Winnipeg, Manitoba R3T 2N2

    2014-03-15

    Modern experiments at isotope separator on-line (ISOL) facilities like ISAC at TRIUMF often depend critically on the purity of the delivered rare isotope beams. Therefore, highly selective ion sources are essential. This article presents the development and successful on-line operation of an ion guide laser ion source (IG-LIS) for the production of ion beams free of isobaric contamination. Thermionic ions from the hot ISOL target are suppressed by an electrostatic potential barrier, while neutral radio nuclides effusing out are resonantly ionized by laser radiation within a quadrupole ion guide behind this barrier. The IG-LIS was developed through detailed thermal and ion optics simulation studies and off-line tests with stable isotopes. In a first on-line run with a SiC target a suppression of surface-ionized Na contaminants in the ion beam of up to six orders of magnitude was demonstrated.

  14. Gamow-Teller strength studied through {Gamma}-excitation of isobaric analog states

    SciTech Connect

    Boswell, M. S.; Young, A. R.; Ejiri, H.

    2013-04-19

    We consider a measurement of isobaric analog states (IAS) of 76As in 76Se as a method for measuring the Gamow-Teller (GT) strength important to constrain and possibly help normalize calculations of double beta ({beta}{beta}) decay matrix elements. We show that photo-nuclear reactions via IAS can provide valuable information about the parent and daughter states of {beta}{beta}-decay not currently available from measurements of charge exchange reactions. Several experiments have been proposed at the HI{open_square} Sfacility at the Triangle Nuclear Research Laboratory in Durham, NC, the first of which will measure the lowest 1{sup -}, 1{sup +} and 2{sup +} IAS in {sup 76}Se.

  15. Neutron density distributions of neutron-rich nuclei studied with the isobaric yield ratio difference

    NASA Astrophysics Data System (ADS)

    Ma, Chun-Wang; Bai, Xiao-Man; Yu, Jiao; Wei, Hui-Ling

    2014-09-01

    The isobaric yield ratio difference (IBD) between two reactions of similar experimental setups is found to be sensitive to nuclear density differences between projectiles. In this article, the IBD probe is used to study the density variation in neutron-rich 48Ca . By adjusting diffuseness in the neutron density distribution, three different neutron density distributions of 48Ca are obtained. The yields of fragments in the 80 A MeV 40, 48Ca + 12C reactions are calculated by using a modified statistical abrasion-ablation model. It is found that the IBD results obtained from the prefragments are sensitive to the density distribution of the projectile, while the IBD results from the final fragments are less sensitive to the density distribution of the projectile.

  16. The laser ion source trap for highest isobaric selectivity in online exotic isotope productiona)

    NASA Astrophysics Data System (ADS)

    Schwellnus, F.; Blaum, K.; Catherall, R.; Crepieux, B.; Fedosseev, V.; Gottwald, T.; Kluge, H.-J.; Marsh, B.; Mattolat, C.; Rothe, S.; Stora, T.; Wendt, K.

    2010-02-01

    The improvement in the performance of a conventional laser ion source in the laser ion source and trap (LIST) project is presented, which envisages installation of a repeller electrode and a linear Paul trap/ion guide structure. This approach promises highest isobaric purity and optimum temporal and spatial control of the radioactive ion beam produced at an online isotope separator facility. The functionality of the LIST was explored at the offline test separators of University of Mainz (UMz) and ISOLDE/CERN, using the UMz solid state laser system. Ionization efficiency and selectivity as well as time structure and transversal emittance of the produced ion beam was determined. Next step after complete characterization is the construction and installation of the radiation-hard final trap structure and its first online application.

  17. The laser ion source trap for highest isobaric selectivity in online exotic isotope production.

    PubMed

    Schwellnus, F; Blaum, K; Catherall, R; Crepieux, B; Fedosseev, V; Gottwald, T; Kluge, H-J; Marsh, B; Mattolat, C; Rothe, S; Stora, T; Wendt, K

    2010-02-01

    The improvement in the performance of a conventional laser ion source in the laser ion source and trap (LIST) project is presented, which envisages installation of a repeller electrode and a linear Paul trap/ion guide structure. This approach promises highest isobaric purity and optimum temporal and spatial control of the radioactive ion beam produced at an online isotope separator facility. The functionality of the LIST was explored at the offline test separators of University of Mainz (UMz) and ISOLDE/CERN, using the UMz solid state laser system. Ionization efficiency and selectivity as well as time structure and transversal emittance of the produced ion beam was determined. Next step after complete characterization is the construction and installation of the radiation-hard final trap structure and its first online application. PMID:20192370

  18. Excitation of Δ and N* resonances in isobaric charge-exchange reactions of heavy nuclei

    NASA Astrophysics Data System (ADS)

    Vidaña, I.; Benlliure, J.; Geissel, H.; Lenske, H.; Scheidenberger, C.; Vargas, J.

    2016-01-01

    We present a model for the study of the excitation of Δ(1232) and N*(1440) resonances in isobaric charge-exchange (AZ, A(Z ± 1)) reactions of heavy nuclei. Quasi-elastic and inelastic elementary processes contributing to the double differential cross sections of the reactions are described in terms of the exchange of virtual pions. The inelastic channel includes processes where the resonances are excited both in the target and in the projectile nucleus. We present results for reactions of 112Sn and 124Sn on different targets. Our results confirm that the position of the Δ peak is insensitive to targets with mass number A ≥ 12, and show that the origin of the Δ peak shift towards low excitation energies, with respect to its position in reactions with a proton target, can be easily explained in terms of the superposition of the different excitation mechanisms contributing to the reaction.

  19. Two-proton decay of the isobaric analogue state of 31Ar

    NASA Astrophysics Data System (ADS)

    Mukha, I.; Axelsson, L.; Äystö, J.; Bergmann, U. C.; Borge, M. J. G.; Fraile, L. M.; Fynbo, H. O. U.; Honkanen, A.; Hornshøj, P.; Jading, Y.; Jonson, B.; Jokinen, A.; Martel, I.; Oinonen, M.; Nilsson, T.; Nyman, G.; Petersen, B.; Riisager, K.; Siiskonen, T.; Smedberg, M. H.; Tengblad, O.; Wenander, F.; Isolde Collaboration

    1998-02-01

    We have studied several two proton branches in the β-decay of 31Ar, the most intensive ones proceeding through the isobaric analogue state (IAS) in 31Cl. The energy and angular correlations of the two protons originating from the IAS have been measured. An indication of non-isotropic emission has been observed in the p+p+ 29P branch. The energy spectra of protons from the IAS 2p-branches seem to be continuous, which is difficult to explain by a sequential emission through a few intermediate levels in 30S. The model of non-sequential or democratic three-particle decay gives the best fit to the present data favoring the IAS spin-parity {5}/{2 +}.

  20. K--Nucleus Elastic Scattering at IntermediateEnergies in the Isobar-Doorway Model

    NASA Astrophysics Data System (ADS)

    Toyama, F. M.

    1983-11-01

    The differential cross sections for the K--nucleus elastic scattering at about PK = 800 MeV/c are calculated in the phenomenological isobar-doorway model. The many-body corrections on Y* resonances in nuclei are represented by the resonance energy shift Δ E and width-modification factor β. The parametrizations given by Gopal et al. are used for the resonance amplitudes. The effects of Δ E and β on the cross sections are investigated in detail. The results are compared with the available experimental data for the K- elastic scattering on 12C and 40Ca at PK = 800 MeV/c. The calculated cross sections are in good agreement with the data. However, the cross sections are not very sensitive to Δ E and β.

  1. A new gas lesion syndrome in man, induced by 'isobaric gas counterdiffusion'

    NASA Technical Reports Server (NTRS)

    Lambertsen, C. J.; Idicula, J.

    1975-01-01

    Normal men have been found to develop pruritis and gas bubble lesions in the skin, and disruption of vestibular function, when breathing nitrogen or neon with oxygen while surrounded by helium at increased ambient pressure. This phenomenon, which occurs at stable ambient pressures, at 1 or many ATA, has been designated the isobaric gas counterdiffusion syndrome. In a series of analyses and experiments in vivo and in vitro the cause of the syndrome has been established as due to gas accumulation and development of gas bubbles in tissues as a result of differences in selective diffusivities, for various respired and ambient gases, in the tissue substances between capillary blood and the surrounding atmosphere. The phenomenon described in man is an initial stage of a process shown later in animals to progress to continuous, massive, lethal, intravascular gas embolization.

  2. An ion guide laser ion source for isobar-suppressed rare isotope beams.

    PubMed

    Raeder, Sebastian; Heggen, Henning; Lassen, Jens; Ames, Friedhelm; Bishop, Daryl; Bricault, Pierre; Kunz, Peter; Mjøs, Anders; Teigelhöfer, Andrea

    2014-03-01

    Modern experiments at isotope separator on-line (ISOL) facilities like ISAC at TRIUMF often depend critically on the purity of the delivered rare isotope beams. Therefore, highly selective ion sources are essential. This article presents the development and successful on-line operation of an ion guide laser ion source (IG-LIS) for the production of ion beams free of isobaric contamination. Thermionic ions from the hot ISOL target are suppressed by an electrostatic potential barrier, while neutral radio nuclides effusing out are resonantly ionized by laser radiation within a quadrupole ion guide behind this barrier. The IG-LIS was developed through detailed thermal and ion optics simulation studies and off-line tests with stable isotopes. In a first on-line run with a SiC target a suppression of surface-ionized Na contaminants in the ion beam of up to six orders of magnitude was demonstrated. PMID:24689577

  3. Isobaric yield ratio difference in heavy-ion collisions, and comparison to isoscaling

    NASA Astrophysics Data System (ADS)

    Ma, Chun-Wang; Wang, Shan-Shan; Zhang, Yan-Li; Wei, Hui-Ling

    2013-03-01

    An isobaric yield ratio difference (IBD) method is proposed to study the ratio of the difference between the chemical potential of neutron and proton to temperature (Δμ/T) in heavy-ion collisions. The Δμ/T determined by the IBD method (IB-Δμ/T) is compared to the results of the isoscaling method (IS-Δμ/T), which uses the isotopic or the isotonic yield ratio. Similar distributions of the IB- and IS-Δμ/T are found in the measured 140A MeV 40,48Ca+9Be and the 58,64Ni+9Be reactions. The IB- and IS-Δμ/T both have a distribution with a plateau in the small mass fragments plus an increasing part in the fragments of relatively larger mass. The IB- and IS-Δμ/T plateaus show dependence on the n/p ratio of the projectile. It is suggested that the height of the plateau is decided by the difference between the neutron density (ρn) and the proton density (ρp) distributions of the projectiles, and the width shows the overlapping volume of the projectiles in which ρn and ρp change very little. The difference between the IB- and IS-Δμ/T is explained by the isoscaling parameters being constrained by the many isotopes and isotones, while the IBD method only uses the yields of two isobars. It is suggested that the IB-Δμ/T is more reasonable than the IS-Δμ/T, especially when the isotopic or isotonic ratio disobeys the isoscaling. As to the question whether the Δμ/T depends on the density or the temperature, the density dependence is preferred since the low density can result in low temperature in the peripheral reactions.

  4. Ultrahigh-temperature metamorphism under isobaric heating: New evidence from the North China Craton

    NASA Astrophysics Data System (ADS)

    Yang, Qiong-Yan; Santosh, M.; Tsunogae, Toshiaki

    2014-12-01

    The Khondalite Belt within Inner Mongolia Suture Zone (IMSZ) in the North China Craton (NCC) preserves evidence for extreme crustal metamorphism under ultra-high temperature (UHT) conditions at ca. 1.92 Ga, associated with the subduction-collision tectonics between the Yinshan and Ordos Blocks. Here we report a new locality in Hongsigou where cordierite- and spinel-bearing granulites record UHT metamorphism. The prograde, peak, and retrograde mineral assemblages in these pelitic granulites have been identified based on petrography and mineral chemistry as: Bt1 + Grt1 + Sil1 + Kfs1 + Pl1 + Ilm + Qtz1, Grt1 + Sil2 + Kfs2 + Pl2 + Spl + Ilm + Qtz2 + Liq, and Crd + Grt2 + Sil3 + Kfs2 + Pl2 + Ilm + Qtz2 respectively. The peak metamorphic conditions of the pelitic granulite were estimated as 930-1050 °C and 6.5-7.5 kbar based on pseudosection analysis in the system NCKFMASHTO, suggesting extreme thermal metamorphism. We report LA-ICPMS zircon U-Pb data from the granulite which show weighted mean 207Pb/206Pb age of 1881 ± 6.6 Ma, marking the timing of UHT metamorphism. Lu-Hf analyses of the zircons show εHf(t) values within a restricted range of -4.2 to 0.3 and together with Hf model ages, a Paleoproterozoic arc magmatic source is inferred for the detrital zircons. The estimated P-T path for the UHT granulite suggests isobaric heating followed by cooling and decompression along a clockwise trajectory, different from the anti-clockwise P-T paths defined in earlier studies for the 1.92 Ga UHT rocks from the IMSZ. The younger age and the isobaric heating trajectory suggest that the Hongsigou UHT rocks are related to heat input from underplated mafic magmas following continental collision.

  5. N, N-Dimethyl Leucines as Novel Isobaric Tandem Mass Tags for Quantitative Proteomics and Peptidomics

    PubMed Central

    Xiang, Feng; Ye, Hui; Chen, Ruibing; Fu, Qiang; Li, Lingjun

    2010-01-01

    Herein we describe the development and application of a set of novel N, N-dimethyl leucine (DiLeu) 4-plex isobaric tandem mass (MS2) tagging reagents with high quantitation efficacy and greatly reduced cost for neuropeptide and protein analysis. DiLeu reagents serve as attractive alternatives for isobaric tag for relative and absolute quantitation (iTRAQ) and tandem mass tags (TMTs) due to their synthetic simplicity, labeling efficiency and improved fragmentation efficiency. DiLeu reagent resembles the general structure of a tandem mass tag in that it contains an amine reactive group (triazine ester) targeting the N-terminus and ε-amino group of the lysine side-chain of a peptide, a balance group, and a reporter group. A mass shift of m/z 145.1 is observed for each incorporated label. Intense a1 reporter ions at m/z 115.1, 116.1, 117.1, and 118.1 are observed for all pooled samples upon MS2. All labeling reagents are readily synthesized from commercially available chemicals with greatly reduced cost. Labels 117 and 118 can be synthesized in one step and labels 115 and 116 can be synthesized in two steps. Both DiLeu and iTRAQ reagents show comparable protein sequence coverage (~43%) and quantitation accuracy (<15%) for tryptically digested protein samples. Furthermore, enhanced fragmentation of DiLeu labeling reagents offers greater confidence in protein identification and neuropeptide sequencing from complex neuroendocrine tissue extracts from a marine model organism, Callinectes sapidus. PMID:20218596

  6. Intrathecal hyperbaric versus isobaric bupivacaine for adult non-caesarean-section surgery: systematic review protocol

    PubMed Central

    Uppal, Vishal; Shanthanna, Harsha; Prabhakar, Christopher; McKeen, Dolores M

    2016-01-01

    Introduction Bupivacaine is the most commonly used local anaesthetic for spinal anaesthesia (SA). There are two forms of commercially available bupivacaine; isobaric bupivacaine (IB): a formulation with a specific gravity or density equal to cerebrospinal fluid, and hyperbaric bupivacaine (HB): a formulation with density heavier than cerebrospinal fluid. The difference in densities of the two available preparations is believed to affect the diffusion pattern that determines the effectiveness, spread and side-effect profile of bupivacaine. This systematic review will summarise the best available evidence regarding the effectiveness and safety on the use of HB compared with IB, when used to provide SA for surgery. Primarily, we will analyse the need for conversion to general anaesthesia. As secondary outcomes, we will compare the incidence of hypotension, incidence of nausea/vomiting, the onset time and duration of anaesthesia. Methods and analysis We will search key electronic databases using search strategy (1) injections, spinal OR intrathecal OR subarachnoid; (2) bupivacaine OR levobupivacaine; (3) hypobaric OR isobaric OR plain; (4) baricity. We will search MEDLINE, EMBASE and Cochrane databases, from their inception for randomised controlled trials, with no restrictions on language. Caesarean section surgery will be excluded. 2 reviewers will independently extract the data using a standardised form. Extracted items will include study characteristics, risk of bias domains, as per modified Cochrane risk of bias, participant disposition and study outcomes. We will conduct a meta-analysis for variables that can be compared across the studies. We will evaluate clinical heterogeneity by qualitatively appraising differences in study characteristics in participants, interventions and the outcomes assessed. We will report our findings as relative risks (dichotomous), and weighted mean differences (continuous) for individual outcomes, along with their 95% CIs. Ethics and

  7. An Updated Equilibrium Machine

    ERIC Educational Resources Information Center

    Schultz, Emeric

    2008-01-01

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

  8. Equilibrium and volumetric data and model development for coal fluids. Final report, October 1, 1990--September 30, 1993

    SciTech Connect

    Robinson, R.L. Jr.; Gasem, K.A.M.; Park, J.; Tong, J.; Shaver, R.D.; Bader, M.S.; Twomey, D.W.

    1994-03-03

    Under continued support from DOE, an experimental facility has been established and operated to measure valuable vapor-liquid equilibrium data for systems of interest in the production and processing of coal fluids. To facilitate the development and testing of models for predicting the phase behavior for such systems, we have acquired substantial amounts of data on the equilibrium phase compositions for binary mixtures of heavy hydrocarbon solvents with the supercritical solutes hydrogen, methane, ethane, CO, and CO{sub 2}. During the course of this project, solubility data were obtained on twenty-two binary mixtures of CO, hydrogen, or nitrogen in a series of paraffinic, naphthenic and aromatic solvents (decane, eicosane, octacosane, hexatriacontane, cyclohexane, decalin, benzene, naphthalene, phenanthrene, pyrene). The measurements were conducted at temperatures from 310 to 433 K, pressures to 22 MPa, and solute mole fraction from 0.01 to 0.30. Estimated errors of the measured gas solubilities in the selected solvents are less than 0.001. Specific accomplishments of this project included (a) upgrading our experimental facility to permit highly accurate measurements of equilibrium phase compositions (solubilities) and phase densities; (b) measuring these properties for systematically-selected binary mixtures to provide critically needed input data for correlation development; (c) developing and testing models suitable for describing the phase behavior of coal-fluid mixtures, and the modeling results in generalized, practical formats suitable for use in process engineering calculations.

  9. Vapor-liquid phase separator studies

    NASA Technical Reports Server (NTRS)

    Yuan, S. W. K.; Lee, J. M.; Kim, Y. I.; Hepler, W. A.; Frederking, T. H. K.

    1983-01-01

    Porous plugs serve as both entropy rejection devices and phase separation components separating the vapor phase on the downstream side from liquid Helium 2 upstream. The liquid upstream is the cryo-reservoir fluid needed for equipment cooling by means of Helium 2, i.e Helium-4 below its lambda temperature in near-saturated states. The topics outlined are characteristic lengths, transport equations and plug results.

  10. An Updated Equilibrium Machine

    NASA Astrophysics Data System (ADS)

    Schultz, Emeric

    2008-08-01

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

  11. 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.

  12. The equilibrium dayside magnetosphere

    NASA Technical Reports Server (NTRS)

    Zavriyev, Anton; Hasegawa, Akira

    1989-01-01

    A method is presented of computing the dayside global earth magnetic field which is in equilibrium with the plasma pressure, based on satellite observations at a local region of the magnetosphere. The method, which utilizes a perturbation around a dipole magnetic field, involves computation of the global plasma pressure profile based on the equatorial (anisotropic) pressure data, derivation of the current profile which satisfies the equilibrium condition, and computation of the magnetic field using the current profile and the boundary current produced by the solar wind. The method is applied for the Active Magnetospheric Particle Tracer Explorers data, and the result of the computation is found to compare reasonably well with the observed magnetic field profile near the geomagnetic equator.

  13. Solids Far from Equilibrium

    NASA Astrophysics Data System (ADS)

    Godrèche, C.

    2011-03-01

    Preface; 1. Shape and growth of crystals P. Nozières; 2. Instabilities of planar solidification fronts B. Caroli, C. Caroli and B. Roulet; 3. An introduction to the kinetics of first-order phase transition J. S. Langer; 4. Dendritic growth and related topics Y. Pomeau and M. Ben Amar; 5. Growth and aggregation far from equilibrium L. M. Sander; 6. Kinetic roughening of growing surfaces J. Krug and H. Spohn; Acknowledgements; References; Index.

  14. Exoplanet Equilibrium Chemistry Calculations

    NASA Astrophysics Data System (ADS)

    Blumenthal, Sarah; Harrington, J.; Bowman, M.; Blecic, J.

    2013-10-01

    Recently, Agundez et al. (2012, A&A 548, A73) used a chemical kinetics code to study a model HD 209458b (equilibrium temperature of 1450 K, assuming full redistribution and 0 albedo). They found that thermochemistry dominates most of the dayside, but that significant compositional gradients may exist across the dayside. We calculate equilibrium-chemistry molecular abundances for several model exoplanets, using NASA's open-source Chemical Equilibrium Abundances code (McBride and Gordon 1996). We vary the degree of radiation redistribution to the dark side, ranging from total redistribution to instantaneous reradiation. Atomically, both the solar abundance multiple and the carbon fraction vary. Planet substellar temperatures range from just above 1200 K, where photochemistry should no longer be important, to those of hot planets (3000 K). We present synthetic abundance images for the key spectroscopic molecules CO, CH4, and H2O for several hot-Jupiter model planets. This work was supported by the NASA Planetary Atmospheres grant NNX12AI69G.

  15. Equilibrium Electroconvective Instability

    NASA Astrophysics Data System (ADS)

    Rubinstein, I.; Zaltzman, B.

    2015-03-01

    Since its prediction 15 years ago, hydrodynamic instability in concentration polarization at a charge-selective interface has been attributed to nonequilibrium electro-osmosis related to the extended space charge which develops at the limiting current. This attribution had a double basis. On the one hand, it has been recognized that neither equilibrium electro-osmosis nor bulk electroconvection can yield instability for a perfectly charge-selective solid. On the other hand, it has been shown that nonequilibrium electro-osmosis can. The first theoretical studies in which electro-osmotic instability was predicted and analyzed employed the assumption of perfect charge selectivity for the sake of simplicity and so did the subsequent studies of various time-dependent and nonlinear features of electro-osmotic instability. In this Letter, we show that relaxing the assumption of perfect charge selectivity (tantamount to fixing the electrochemical potential of counterions in the solid) allows for the equilibrium electroconvective instability. In addition, we suggest a simple experimental test for determining the true, either equilibrium or nonequilibrium, origin of instability in concentration polarization.

  16. Isobaric multiplet mass equation in the A =31 ,T =3 /2 quartets

    NASA Astrophysics Data System (ADS)

    Bennett, M. B.; Wrede, C.; Brown, B. A.; Liddick, S. N.; Pérez-Loureiro, D.; Bardayan, D. W.; Chen, A. A.; Chipps, K. A.; Fry, C.; Glassman, B. E.; Langer, C.; Larson, N. R.; McNeice, E. I.; Meisel, Z.; Ong, W.; O'Malley, P. D.; Pain, S. D.; Prokop, C. J.; Schwartz, S. B.; Suchyta, S.; Thompson, P.; Walters, M.; Xu, X.

    2016-06-01

    Background: The observed mass excesses of analog nuclear states with the same mass number A and isospin T can be used to test the isobaric multiplet mass equation (IMME), which has, in most cases, been validated to a high degree of precision. A recent measurement [Kankainen et al., Phys. Rev. C 93, 041304(R) (2016), 10.1103/PhysRevC.93.041304] of the ground-state mass of 31Cl led to a substantial breakdown of the IMME for the lowest A =31 ,T =3 /2 quartet. The second-lowest A =31 ,T =3 /2 quartet is not complete, due to uncertainties associated with the identity of the 31S member state. Purpose: Our goal is to populate the two lowest T =3 /2 states in 31S and use the data to investigate the influence of isospin mixing on tests of the IMME in the two lowest A =31 ,T =3 /2 quartets. Methods: Using a fast 31Cl beam implanted into a plastic scintillator and a high-purity Ge γ -ray detection array, γ rays from the 31Cl(β γ )31S sequence were measured. Shell-model calculations using USDB and the recently-developed USDE interactions were performed for comparison. Results: Isospin mixing between the 31S isobaric analog state (IAS) at 6279.0(6) keV and a nearby state at 6390.2(7) keV was observed. The second T =3 /2 state in 31S was observed at Ex=7050.0 (8 ) keV. Calculations using both USDB and USDE predict a triplet of isospin-mixed states, including the lowest T =3 /2 state in 31P, mirroring the observed mixing in 31S, and two isospin-mixed triplets including the second-lowest T =3 /2 states in both 31S and 31P. Conclusions: Isospin mixing in 31S does not by itself explain the IMME breakdown in the lowest quartet, but it likely points to similar isospin mixing in the mirror nucleus 31P, which would result in a perturbation of the 31P IAS energy. USDB and USDE calculations both predict candidate 31P states responsible for the mixing in the energy region slightly above Ex=6400 keV. The second quartet has been completed thanks to the identification of the second 31S T

  17. Capillary electrophoresis-mass spectrometry determination of morphine and its isobaric glucuronide metabolites.

    PubMed

    Isbell, Theresa A; Strickland, Erin C; Hitchcock, Jennifer; McIntire, Gregory; Colyer, Christa L

    2015-02-01

    The determination of morphine and its isobaric metabolites morphine-3-beta-d-glucuronide (M3G) and morphine-6-beta-d-glucuronide (M6G) is useful for therapeutic drug monitoring and forensic identification of drug use. In particular, capillary electrophoresis with mass spectrometry (CE-MS) represents an attractive tool for opioid analysis. Whereas volatile background electrolytes in CE often improve electrospray ionization for coupled MS detection, such electrolytes may reduce CE separation efficiency and resolution. To better understand the effects of background electrolyte (BGE) composition on separation efficiency and detection sensitivity, this work compares and contrasts method development for both volatile (ammonium formate and acetate) and nonvolatile (ammonium phosphate and borate) buffers. Peak efficiencies and migration times for morphine and morphine metabolites were optimal with a 25mM ammonium borate buffer (pH=9.5) although greater sensitivities were achieved in the ammonium formate buffer. Optimized CE methods allowed for the resolution of the isobaric morphine metabolites prior to high mass accuracy, electrospray ionization quadrupole time-of-flight (ESI-QTOF) MS detection applicable to the analysis of urine samples in under seven minutes. Urine sample preparation required only a 10-fold dilution with BGE prior to analysis. Limits of detection (LOD) in normal human urine were found to be 1.0μg/mL for morphine and 2.5μg/mL for each of M3G and M6G by CE-ESI-QTOF-MS. These LODs were comparable to those for CE-UV analysis of opioid standards in buffer, whereas CE-ESI-QTOF-MS analysis of opioid standards in buffer yielded LODs an order of magnitude lower. Patient urine samples (N=12) were analyzed by this new CE-ESI-QTOF-MS method and no significant difference in total morphine content relative to prior liquid chromatography-mass spectrometry (LC-MS) results was found as per a paired-t test at the 99% confidence level. Whereas the LC-MS method applied

  18. Structural design using equilibrium programming

    NASA Technical Reports Server (NTRS)

    Scotti, Stephen J.

    1992-01-01

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

  19. Direct atmospheric pressure chemical ionisation ion trap mass spectrometry for aroma analysis: Speed, sensitivity and resolution of isobaric compounds

    NASA Astrophysics Data System (ADS)

    Jublot, Lionel; Linforth, Robert S. T.; Taylor, Andrew J.

    2005-06-01

    Atmospheric pressure chemical ionisation (APCI) sources were developed for real time analysis of volatile release from foods using an ion trap (IT) mass spectrometer (MS). Key objectives were spectral simplicity (minimal fragmentation), response time and signal to noise ratio. The benefits of APCI-IT-MS were assessed by comparing the performance for in vivo and headspace analyses with that obtained using APCI coupled to a quadrupole mass analyser. Using MS-MS, direct APCI-IT-MS was able to differentiate mixtures of some C6 and terpene isobaric aroma compounds. Resolution could be achieved for some compounds by monitoring specific secondary ions. Direct resolution was also achieved with two of the three isobaric compounds released from chocolate with time as the sample was eaten.

  20. Differentiating Isobaric Steroid Hormone Metabolites Using Multi-Stage Tandem Mass Spectrometry

    NASA Astrophysics Data System (ADS)

    Tedmon, Lauren; Barnes, Jeremy S.; Nguyen, Hien P.; Schug, Kevin A.

    2013-03-01

    Steroid hormones and their metabolites are currently undergoing clinical trials as potential therapeutics for traumatic brain injury (TBI). To support this work, it is necessary to develop improved procedures for differentiating isobaric species in this compound class. Equilin sulfate (E-S), estrone sulfate (E1-S), 17α-dihydroequilin sulfate (ADHE-S), and 17β-dihydroequilin sulfate (BDHE-S) are primary constituents in hormone replacement therapies, such as Premarin, which are among pharmaceuticals being investigated for TBI treatment. The latter three compounds are isomers and can be difficult to differentiate in trace analytical determinations. In this work, a systematic study of the fragmentation of ADHE-S, BDHE-S, E1-S, and E-S under different stages of higher order tandem mass spectrometry (MSn) and variation of collision energy, allowed optimization of conditions for distinguishing the isomeric structures. For epimeric variants (e.g., ADHE-S versus BDHE-S; α- versus β-stereoisomerization in the C-17 position), differentiation was achieved at MS4 and fragmentation was demonstrated through MS5. Computational analysis was performed to further explore differences in the fragmentation pathways due to changes in stereochemistry.

  1. Acute Aortic Dissection Biomarkers Identified Using Isobaric Tags for Relative and Absolute Quantitation

    PubMed Central

    Xiao, Ziya; Xue, Yuan; Gu, Guorong; Zhang, Yaping; Zhang, Jin; Fan, Fan; Luan, Xiao; Deng, Zhi; Tao, Zhengang; Song, Zhen-ju; Tong, Chaoyang; Wang, Haojun

    2016-01-01

    The purpose of this study was to evaluate the utility of potential serum biomarkers for acute aortic dissection (AAD) that were identified by isobaric Tags for Relative and Absolute Quantitation (iTRAQ) approaches. Serum samples from 20 AAD patients and 20 healthy volunteers were analyzed using iTRAQ technology. Protein validation was performed using samples from 120 patients with chest pain. A total of 355 proteins were identified with the iTRAQ approach; 164 proteins reached the strict quantitative standard, and 125 proteins were increased or decreased more than 1.2-fold (64 and 61 proteins were up- and downregulated, resp.). Lumican, C-reactive protein (CRP), thrombospondin-1 (TSP-1), and D-dimer were selected as candidate biomarkers for the validation tests. Receiver operating characteristic (ROC) curves show that Lumican and D-dimer have diagnostic value (area under the curves [AUCs] 0.895 and 0.891, P < 0.05). For Lumican, the diagnostic sensitivity and specificity were 73.33% and 98.33%, while the corresponding values for D-dimer were 93.33% and 68.33%. For Lumican and D-dimer AAD combined diagnosis, the sensitivity and specificity were 88.33% and 95%, respectively. In conclusion, Lumican has good specificity and D-dimer has good sensitivity for the diagnosis of AAD, while the combined detection of D-dimer and Lumican has better diagnostic value. PMID:27403433

  2. A Triple Knockout (TKO) Proteomics Standard for Diagnosing Ion Interference in Isobaric Labeling Experiments

    NASA Astrophysics Data System (ADS)

    Pleik, Stefanie; Spengler, Bernhard; Schäfer, Thomas; Urbach, Dieter; Luhn, Steven; Kirsch, Dieter

    2016-06-01

    Isobaric labeling is a powerful strategy for quantitative mass spectrometry-based proteomic investigations. A complication of such analyses has been the co-isolation of multiple analytes of similar mass-to-charge resulting in the distortion of relative protein abundance measurements across samples. When properly implemented, synchronous precursor selection and triple-stage mass spectrometry (SPS-MS3) can reduce the occurrence of this phenomenon, referred to as ion interference. However, no diagnostic tool is available currently to rapidly and accurately assess ion interference. To address this need, we developed a multiplexed tandem mass tag (TMT)-based standard, termed the triple knockout (TKO). This standard is comprised of three yeast proteomes in triplicate, each from a strain deficient in a highly abundant protein (Met6, Pfk2, or Ura2). The relative abundance patterns of these proteins, which can be inferred from dozens of peptide measurements can demonstrate ion interference in peptide quantification. We expect no signal in channels where the protein is knocked out, permitting maximum sensitivity for measurements of ion interference against a null background. Here, we emphasize the need to investigate further ion interference-generated ratio distortion and promote the TKO standard as a tool to investigate such issues.

  3. Acute Aortic Dissection Biomarkers Identified Using Isobaric Tags for Relative and Absolute Quantitation.

    PubMed

    Xiao, Ziya; Xue, Yuan; Yao, Chenling; Gu, Guorong; Zhang, Yaping; Zhang, Jin; Fan, Fan; Luan, Xiao; Deng, Zhi; Tao, Zhengang; Song, Zhen-Ju; Tong, Chaoyang; Wang, Haojun

    2016-01-01

    The purpose of this study was to evaluate the utility of potential serum biomarkers for acute aortic dissection (AAD) that were identified by isobaric Tags for Relative and Absolute Quantitation (iTRAQ) approaches. Serum samples from 20 AAD patients and 20 healthy volunteers were analyzed using iTRAQ technology. Protein validation was performed using samples from 120 patients with chest pain. A total of 355 proteins were identified with the iTRAQ approach; 164 proteins reached the strict quantitative standard, and 125 proteins were increased or decreased more than 1.2-fold (64 and 61 proteins were up- and downregulated, resp.). Lumican, C-reactive protein (CRP), thrombospondin-1 (TSP-1), and D-dimer were selected as candidate biomarkers for the validation tests. Receiver operating characteristic (ROC) curves show that Lumican and D-dimer have diagnostic value (area under the curves [AUCs] 0.895 and 0.891, P < 0.05). For Lumican, the diagnostic sensitivity and specificity were 73.33% and 98.33%, while the corresponding values for D-dimer were 93.33% and 68.33%. For Lumican and D-dimer AAD combined diagnosis, the sensitivity and specificity were 88.33% and 95%, respectively. In conclusion, Lumican has good specificity and D-dimer has good sensitivity for the diagnosis of AAD, while the combined detection of D-dimer and Lumican has better diagnostic value. PMID:27403433

  4. Mass of astrophysically relevant 31Cl and the breakdown of the isobaric multiplet mass equation

    NASA Astrophysics Data System (ADS)

    Kankainen, A.; Canete, L.; Eronen, T.; Hakala, J.; Jokinen, A.; Koponen, J.; Moore, I. D.; Nesterenko, D.; Reinikainen, J.; Rinta-Antila, S.; Voss, A.; ńystö, J.

    2016-04-01

    The mass of 31Cl has been measured with the JYFLTRAP double-Penning-trap mass spectrometer at the Ion Guide Isotope Separator On-Line (IGISOL) facility. The determined mass-excess value, -7034.7 (34 ) keV, is 15 times more precise than in the Atomic Mass Evaluation 2012. The quadratic form of the isobaric multiplet mass equation for the T =3 /2 quartet at A =31 fails (χn2=11.6 ) and a nonzero cubic term, d =-3.5 (11 ) keV, is obtained when the new mass value is adopted. 31Cl has been found to be less proton-bound, with a proton separation energy of Sp=264.6 (34 ) keV. Energies for the excited states in 31Cl and the photodisintegration rate on 31Cl have been determined with significantly improved precision by using the new Sp value. The improved photodisintegration rate helps to constrain astrophysical conditions where 30S can act as a waiting point in the rapid proton capture process in type-I x-ray bursts.

  5. The manometric sorptomat—an innovative volumetric instrument for sorption measurements performed under isobaric conditions

    NASA Astrophysics Data System (ADS)

    Kudasik, Mateusz

    2016-03-01

    The present paper discusses the concept of measuring the process of sorption by means of the volumetric method, developed in such a way as to allow measurements performed under isobaric conditions. On the basis of the concept in question, a prototype of a sorption instrument was built: the manometric sorptomat. The paper provides a detailed description of the idea of the instrument, and of the way it works. In order to evaluate the usefulness of the device in sorption measurements carried out under laboratory conditions, comparative studies were conducted, during which the results of sorption measurements obtained with the developed instrument were compared with the results Mateusz obtained with a reference device. The objects of comparison were the sorption capacities of hard coal samples, calculated on the basis of the established courses of the methane sorption process. The results were regarded as compatible if the compared values fell within the range of the measurement uncertainty of the two devices. For the sake of the comparative studies, fifteen granular samples of hard coal—representing the 0.20-0.25 mm grain fraction and coming from various mines of the Upper Silesian Coal Basin—were used. After comparing the results obtained with the original manometric sorptomat with the results obtained with the gravimetric reference device, it was observed that the compatibility of measurements of sorption capacities was over 90%, based on the defined criterion of the measurement compatibility.

  6. Precision Test of the Isobaric Multiplet Mass Equation in the A = 32, T = 2 Quintet

    NASA Astrophysics Data System (ADS)

    Ferrer, R.; Kwiatkowski, A. A.; Bollen, G.; Campbell, C. M.; Folden, C. M., III; Lincoln, D.; Morrissey, D. J.; Pang, G. K.; Prinke, A.; Savory, J.; Schwarz, S.

    2008-10-01

    Masses of the radionuclides ^32,33Si and ^34P and of the stable nuclide ^32S have been measured with the Low Energy Beam and Ion Trap (LEBIT) Penning trap mass spectrometer. Relative mass uncertainties of 3 x 10-8 and better have been achieved. The measured mass value of ^32Si differs from the literature value [1,2] by four standard deviations. The precise mass determination of ^32Si and ^32S have been employed to test the isobaric multiplet mass equation for the A = 32, T= 2 isospin quintet. The experimental results indicate a significant deviation from the quadratic form. This work has been supported by Michigan State University, the NSF under contract number PHY- 0606007, and the DOE under the contract DE-FG02-00ER41144. References: 1. G. Audi, A.H. Wapstra, and C. Thibault, Nucl. Phys. A729 (2003) 337 2. A. Paul, S. R"ottger, A. Zimbal, and U. Keyser, Hyperfine Interact. 132 (2001) 189

  7. A Triple Knockout (TKO) Proteomics Standard for Diagnosing Ion Interference in Isobaric Labeling Experiments

    NASA Astrophysics Data System (ADS)

    Pleik, Stefanie; Spengler, Bernhard; Schäfer, Thomas; Urbach, Dieter; Luhn, Steven; Kirsch, Dieter

    2016-07-01

    Isobaric labeling is a powerful strategy for quantitative mass spectrometry-based proteomic investigations. A complication of such analyses has been the co-isolation of multiple analytes of similar mass-to-charge resulting in the distortion of relative protein abundance measurements across samples. When properly implemented, synchronous precursor selection and triple-stage mass spectrometry (SPS-MS3) can reduce the occurrence of this phenomenon, referred to as ion interference. However, no diagnostic tool is available currently to rapidly and accurately assess ion interference. To address this need, we developed a multiplexed tandem mass tag (TMT)-based standard, termed the triple knockout (TKO). This standard is comprised of three yeast proteomes in triplicate, each from a strain deficient in a highly abundant protein (Met6, Pfk2, or Ura2). The relative abundance patterns of these proteins, which can be inferred from dozens of peptide measurements can demonstrate ion interference in peptide quantification. We expect no signal in channels where the protein is knocked out, permitting maximum sensitivity for measurements of ion interference against a null background. Here, we emphasize the need to investigate further ion interference-generated ratio distortion and promote the TKO standard as a tool to investigate such issues.

  8. Improved Isobaric Tandem Mass Tag Quantification by Ion Mobility-Mass Spectrometry

    PubMed Central

    Li, Lingjun

    2014-01-01

    Isobaric tandem mass tags are an attractive alternative to mass difference tags and label free approaches for quantitative proteomics due to the high degree of multiplexing that can be performed with their implementation. A drawback of tandem mass tags are that the co-isolation and co-fragmentation of labeled peptide precursors can result in chimeric MS/MS spectra that can underestimate the fold-change expression of each peptide. Two methods (QuantMode and MS3) have addressed this concern for ion trap and orbitrap instruments, but there is still a need to solve this problem for quadrupole time-of-flight (Q-TOF) instruments. Ion mobility (IM) separations coupled to Q-TOF instruments have the potential to mitigate MS/MS spectra chimeracy since IM-MS has the ability to separate ions based on charge, m/z, and collision cross section (CCS). This work presents results that showcase the power of IM-MS to improve tandem mass tag peptide quantitation accuracy by resolving co-isolated differently charged and same charged peptides prior to MS/MS fragmentation. PMID:24677527

  9. Analyses of the Kaon - and Electro-Production in the Isobar Model

    NASA Astrophysics Data System (ADS)

    Choi, T. K.; Cheoun, Myung Ki; Kim, K. S.; Yu, B. G.

    2004-06-01

    The SAPHIR cross section data of K+Λ and K+Σ0 reactions are analyzed with new SPring-8(LEPS) data on the beam polarization asymmetry, which are taken into account as new constraints on the Isobar model. The simultaneous fit of model parameters to these data yields the consistent description of both data at the price of worse χ2 value and rather large K* contribution. The role of resonance D13(1895) is obvious in the energy region Eγ ≃ 1.45 GeV and the resonance F15(1650) improves the χ2 fit of cross sections with beam polarization data to a good degree. Analysis of kaon electro-production p(e, e' K+)Λ is also presented by including the contribution of the longitudinal virtual photon. Various electro-magnetic form factors for K, K1 and K* resonances are adopted to compare dependence of the electro-production cross section on these form factors. Our recent progress in this field is also presented.

  10. Excitation energies of double isobar-analog states in heavy nuclei

    SciTech Connect

    Poplavskii, I. V.

    1988-12-01

    Several new relationships are established for isomultiplets on the basis of a theory in which the Coulomb coupling constant (CCC) is allowed to be complex. In particular, the following rule is formulated: the energies for fission or decay of members of an isomultiplet into a charged cluster and members of the corresponding daughter isomultiplet are equidistant. This relationship is well satisfied for isomultiplets with /ital A/less than or equal to60. By extrapolating the rule for fission and decay energies to the region of heavy nuclei, the excitation energies /ital E//sub /ital x// of double isobar-analog states (DIASs) are found for the nuclei /sup 197,199/Hg, /sup 205/Pb, /sup 205 - -209/Po, /sup 209/At, and /sup 238/Pu. A comparison of the computed energies /ital E//sub /ital x// with the experimentally measured values for /sup 208/Po attest to the reliability and good accuracy of the method proposed here when used to determine the excitation energies of DIASs in heavy nuclei.

  11. Sensitivity of N/Z ratio in projectile break-up of isobaric systems

    NASA Astrophysics Data System (ADS)

    De Filippo, E.; Pagano, A.; Russotto, P.; Acosta, L.; Auditore, L.; Baran, V.; Cap, T.; Cardella, G.; Colonna, M.; Francalanza, L.; Gnoffo, B.; Lanzalone, G.; Lombardo, I.; Marquínez-Durán, G.; Maiolino, C.; Minniti, T.; Norella, S.; Pagano, E. V.; Papa, M.; Piasecki, E.; Pirrone, S.; Politi, G.; Porto, F.; Quattrocchi, L.; Rizzo, F.; Rosato, E.; Trifirò, A.; Trimarchi, M.; Verde, G.; Vigilante, M.; Siwek-Wilczyńska, K.; Wilczyński, J.

    2016-05-01

    The binary break-up of projectile-like fragments in non central heavy-ion collisions follows different decay patterns, from equilibrated emission towards dynamical (prompt) fission. Recently, comparing two systems with different N/Z in the entrance channel, it has been shown that the dynamical emission cross-section is enhanced for the most neutron rich system while the statistical emission cross-section is independent from the isotopic composition. In order to understand this dependence and disentangle it from the initial size of the nuclei, we have studied the two isobaric systems 124Xe+64 Zn and 124Xe+64 Ni at 35 A MeV (InKiIsSy experiment), in comparison with the previous studied reactions (124Sn +64 Ni and 112Sn +58 Ni) at the same bombarding energy. We present the first results evidencing a striking similar effect in the dynamical decay as a function of the N/Z of the target for equal size systems.

  12. Search for isobar-analog states of superheavy hydrogen isotopes5-7He

    NASA Astrophysics Data System (ADS)

    Chernyshev, B. A.; Gurov, Yu B.; Korotkova, L. Yu; Kuznetsov, D. S.; Lapushkin, S. V.; Tel'kushev, M. V.; Schurenkova, T. D.

    2016-02-01

    Search for isobar-analog states (IAS) of superheavy hydrogen isotopes 5-7H was performed among the high-excited states of helium isotopes 5-7He. The excited spectra were measured in stopped pion absorption by light nuclei. The experiment was performed at low energy pion channel of LANL with two-arm multilayer semiconductor spectrometer. Excited states of 5-7He were observed in three-body reaction channels on 10,11B nuclei. Several excited levels were observed for the first time. 6He excited state with Ex = 27.0(8) MeV observed in 10B(π-,pt)X channel is an IAS candidate for 6H with Er ∼ 5.5 MeV. 7He excited state with Ex = 24.8(4) MeV observed in 10B(π-,pd)X, nB(π-,pt)X and nB(π-,dd)X channels is an IAS candidate for 7H with Er ∼ 3 MeV.

  13. Proteomic analysis of astrocytic secretion that regulates neurogenesis using quantitative amine-specific isobaric tagging

    SciTech Connect

    Yan, Hu; Zhou, Wenhao; Wei, Liming; Zhong, Fan; Yang, Yi

    2010-01-08

    Astrocytes are essential components of neurogenic niches that affect neurogenesis through membrane association and/or the release of soluble factors. To identify factors released from astrocytes that could regulate neural stem cell differentiation and proliferation, we used mild oxygen-glucose deprivation (OGD) to inhibit the secretory capacity of astrocytes. Using the Transwell co-culture system, we found that OGD-treated astrocytes could not promote neural stem cell differentiation and proliferation. Next, isobaric tagging for the relative and absolute quantitation (iTRAQ) proteomics techniques was performed to identify the proteins in the supernatants of astrocytes (with or without OGD). Through a multi-step analysis and gene ontology classification, 130 extracellular proteins were identified, most of which were involved in neuronal development, the inflammatory response, extracellular matrix composition and supportive functions. Of these proteins, 44 had never been reported to be produced by astrocytes. Using ProteinPilot software analysis, we found that 60 extracellular proteins were significantly altered (27 upregulated and 33 downregulated) in the supernatant of OGD-treated astrocytes. Among these proteins, 7 have been reported to be able to regulate neurogenesis, while others may have the potential to regulate neurogenesis. This study profiles the major proteins released by astrocytes, which play important roles in the modulation of neurogenesis.

  14. Gas-phase ion-molecule reactions for resolution of atomic isobars: AMS and ICP-MS perspectives

    NASA Astrophysics Data System (ADS)

    Bandura, Dmitry R.; Baranov, Vladimir I.; Litherland, A. E.; Tanner, Scott D.

    2006-09-01

    Ion-molecule reactions that can be used for resolution of spectral overlaps of long-lived or stable (T1/2 > 100 years) atomic isobars on the long-lived radio-isotopes (100 < T1/2 < 1012 years) in mass spectrometry are considered. Results for the separations of isobaric overlaps via cation reactions with NO, N2O, O2, CO2, C2H2, CH3F studied with the Inductively Coupled Plasma Dynamic Reaction Cell(TM) Mass Spectrometer (ICP-DRC(TM)-MS) with use of stable isotopes are presented. Overview of potential and reported reactions for separation of 35 isobars is given. Potential for the following isobaric pairs separation is shown (reaction gas and the extent of separation achieved to date in parenthesis): 32Si+/32S+(NO, 5 x 104), 40K+/40Ar+(N2O, 1.9 x 103), 40K+/40Ca+(N2O, 50), 59Ni+/59Co+(N2O, 6), 79Se+/79Br+(O2, 7.2 x 103), 81Kr+/81Br+(C2H2, 1.5 x 104), 93Mo+/93Nb+(N2O, 100), 93Mo+/93Zr+(N2O, 150), 135Cs+/135Ba+(N2O, 8 x 104), 137,138La+/137,138Ba+(O2, 40), 146Sm+/146Nd+(CO2, 1.5 x 105), 176Lu+/176Hf+(NO, 2.8 x 103), 187Re+/187Os+(N2O, 2.8 x 104). Effect of instrumental parameters on reactivity is discussed. The relevance of this work to accelerator mass spectrometry is discussed briefly.

  15. jTraqX: a free, platform independent tool for isobaric tag quantitation at the protein level.

    PubMed

    Muth, Thilo; Keller, Daniela; Puetz, Stephanie Michaela; Martens, Lennart; Sickmann, Albert; Boehm, Andreas M

    2010-03-01

    Many proteomic studies focus on quantitative aspects, using different stable isotope labeling techniques that require specialized software to analyze the generated data. Here we present jTraqX, an easy-to-use tool for processing and visualizing protein quantification data. jTraqX is platform independent and is compatible with all available 4-plex isobaric tags. jTraqX can be freely downloaded at http://sourceforge.net/projects/protms. PMID:20058250

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

    NASA Astrophysics Data System (ADS)

    Tovbin, Yu. K.

    2015-11-01

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

  17. Step free energies at faceted solid-liquid interfaces from equilibrium molecular dynamics simulations.

    PubMed

    Frolov, T; Asta, M

    2012-12-01

    In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the classical Stillinger-Weber potential. The approach makes use of an adiabatic trapping procedure, and involves simulations of systems with coexisting solid and liquid phases separated by faceted interfaces containing islands with different sizes, for which the corresponding equilibrium temperatures are computed. We demonstrate that the calculated coexistence temperature is strongly affected by the geometry of the interface. We find that island radius is inversely proportional to superheating, allowing us to compute the step free energy by fitting simulation data within the formalism of classical nucleation theory. The step free energy value is computed to be γ(st) = 0.103 ± 0.005 × 10(-10) J/m. The approach outlined in this work paves the way to the calculation of step free energies relevant to the solidification of faceted crystals from liquid mixtures, as encountered in nanowire growth by the vapor-liquid-solid mechanism and in alloy casting. The present work also shows that at low undercoolings the Stillinger-Weber interatomic potential for Si tends to crystallize in the wurtzite, rather than the diamond-cubic structure. PMID:23231218

  18. Non-equilibrium DMFT - Polaritonics

    NASA Astrophysics Data System (ADS)

    Lubatsch, Andreas; Frank, Regine

    Non-equilibrium physics recently really becomes important with the progress of ultrafast laser sciences. However in our understanding there is still a gap between equilibrium physics and the non-equilibrium, even though numerical methods have been advanced in recent years. We compare in this talk novel results at hand with equilibrium physics. The comparison will show that especially theoretical efforts are needed to explain many - so far - unresolved problems and to predict novel research on the basis of ab initio computing. We specifically discuss several non-equilibrium extensions of DMFT, numerical methods as well as semi-analytical solvers.

  19. Thermal equilibrium of goats.

    PubMed

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

    2016-05-01

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

  20. Systematic Comparison of Label-Free, Metabolic Labeling, and Isobaric Chemical Labeling for Quantitative Proteomics on LTQ Orbitrap Velos

    SciTech Connect

    Li, Zhou; Adams, Rachel M; Chourey, Karuna; Hurst, Gregory {Greg} B; Hettich, Robert {Bob} L; Pan, Chongle

    2012-01-01

    A variety of quantitative proteomics methods have been developed, including label-free, metabolic labeling, and isobaric chemical labeling using iTRAQ or TMT. Here, these methods were compared in terms of the depth of proteome coverage, quantification accuracy, precision, and reproducibility using a high-performance hybrid mass spectrometer, LTQ Orbitrap Velos. Our results show that (1) the spectral counting method provides the deepest proteome coverage for identification, but its quantification performance is worse than labeling-based approaches, especially the quantification reproducibility; (2) metabolic labeling and isobaric chemical labeling are capable of accurate, precise, and reproducible quantification and provide deep proteome coverage for quantification. Isobaric chemical labeling surpasses metabolic labeling in terms of quantification precision and reproducibility; (3) iTRAQ and TMT perform similarly in all aspects compared in the current study using a CID-HCD dual scan configuration. Based on the unique advantages of each method, we provide guidance for selection of the appropriate method for a quantitative proteomics study.

  1. MRI analysis of the ISOBAR TTL internal fixation system for the dynamic fixation of intervertebral discs: a comparison with rigid internal fixation

    PubMed Central

    2014-01-01

    Objectives Using magnetic resonance imaging (MRI), we analyzed the efficacy of the posterior approach lumbar ISOBAR TTL internal fixation system for the dynamic fixation of intervertebral discs, with particular emphasis on its effects on degenerative intervertebral disc disease. Methods We retrospectively compared the MRIs of 54 patients who had previously undergone either rigid internal fixation of the lumbar spine or ISOBAR TTL dynamic fixation for the treatment of lumbar spondylolisthesis. All patients had received preoperative and 6-, 12-, and 24-month postoperative MRI scans of the lumbar spine with acquisition of both routine and diffusion-weighted images (DWI). The upper-segment discs of the fusion were subjected to Pfirrmann grading, and the lumbar intervertebral discs in the DWI sagittal plane were manually drawn; the apparent diffusion coefficient (ADC) value was measured. Results ADC values in the ISOBAR TTL dynamic fixation group measured at the 6-, 12-, and 24-month postoperative MRI studies were increased compared to the preoperative ADC values. The ADC values in the ISOBAR TTL dynamic fixation group at 24 months postoperatively were significantly different from the preoperative values (P < 0.05). At 24 months, the postoperative ADC values were significantly different between the rigid fixation group and the ISOBAR TTL dynamic fixation group (P < 0.05). Conclusion MRI imaging findings indicated that the posterior approach lumbar ISOBAR TTL internal fixation system can prevent or delay the degeneration of intervertebral discs. PMID:24898377

  2. Statistical physics ""Beyond equilibrium

    SciTech Connect

    Ecke, Robert E

    2009-01-01

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

  3. Bottom-up and top-down fabrication of nanowire-based electronic devices: In situ doping of vapor liquid solid grown silicon nanowires and etch-dependent leakage current in InGaAs tunnel junctions

    NASA Astrophysics Data System (ADS)

    Kuo, Meng-Wei

    Semiconductor nanowires are important components in future nanoelectronic and optoelectronic device applications. These nanowires can be fabricated using either bottom-up or top-down methods. While bottom-up techniques can achieve higher aspect ratio at reduced dimension without having surface and sub-surface damage, uniform doping distributions with abrupt junction profiles are less challenging for top-down methods. In this dissertation, nanowires fabricated by both methods were systematically investigated to understand: (1) the in situ incorporation of boron (B) dopants in Si nanowires grown by the bottom-up vapor-liquid-solid (VLS) technique, and (2) the impact of plasma-induced etch damage on InGaAs p +-i-n+ nanowire junctions for tunnel field-effect transistors (TFETs) applications. In Chapter 2 and 3, the in situ incorporation of B in Si nanowires grown using silane (SiH4) or silicon tetrachloride (SiCl4) as the Si precursor and trimethylboron (TMB) as the p-type dopant source is investigated by I-V measurements of individual nanowires. The results from measurements using a global-back-gated test structure reveal nonuniform B doping profiles on nanowires grown from SiH4, which is due to simultaneous incorporation of B from nanowire surface and the catalyst during VLS growth. In contrast, a uniform B doping profile in both the axial and radial directions is achieved for TMBdoped Si nanowires grown using SiCl4 at high substrate temperatures. In Chapter 4, the I-V characteristics of wet- and dry-etched InGaAs p+-i-n+ junctions with different mesa geometries, orientations, and perimeter-to-area ratios are compared to evaluate the impact of the dry etch process on the junction leakage current properties. Different post-dry etch treatments, including wet etching and thermal annealing, are performed and the effectiveness of each is assessed by temperaturedependent I-V measurements. As compared to wet-etched control devices, dry-etched junctions have a significantly

  4. Light-front representation of chiral dynamics with Δ isobar and large- N c relations

    NASA Astrophysics Data System (ADS)

    Granados, C.; Weiss, C.

    2016-06-01

    Transverse densities describe the spatial distribution of electromagnetic current in the nucleon at fixed light-front time. At peripheral distances b = O( M π - 1 ) the densities are governed by chiral dynamics and can be calculated model-independently using chiral effective field theory (EFT). Recent work has shown that the EFT results can be represented in first-quantized form, as overlap integrals of chiral light-front wave functions describing the transition of the nucleon to soft-pion-nucleon intermediate states, resulting in a quantum-mechanical picture of the peripheral transverse densities. We now extend this representation to include intermediate states with Δ isobars and implement relations based on the large- N c limit of QCD. We derive the wave function overlap formulas for the Δ contributions to the peripheral transverse densities by way of a three-dimensional reduction of relativistic chiral EFT expressions. Our procedure effectively maintains rotational invariance and avoids the ambiguities with higher-spin particles in the light-front time-ordered approach. We study the interplay of π N and πΔ intermediate states in the quantum-mechanical picture of the densities in a transversely polarized nucleon. We show that the correct N c -scaling of the charge and magnetization densities emerges as the result of the particular combination of currents generated by intermediate states with degenerate N and Δ. The off-shell behavior of the chiral EFT is summarized in contact terms and can be studied easily. The methods developed here can be applied to other peripheral densities and to moments of the nucleon's generalized parton distributions.

  5. The Nash equilibrium: a perspective.

    PubMed

    Holt, Charles A; Roth, Alvin E

    2004-03-23

    In 1950, John Nash contributed a remarkable one-page PNAS article that defined and characterized a notion of equilibrium for n- person games. This notion, now called the "Nash equilibrium," has been widely applied and adapted in economics and other behavioral sciences. Indeed, game theory, with the Nash equilibrium as its centerpiece, is becoming the most prominent unifying theory of social science. In this perspective, we summarize the historical context and subsequent impact of Nash's contribution. PMID:15024100

  6. Grinding kinetics and equilibrium states

    NASA Technical Reports Server (NTRS)

    Opoczky, L.; Farnady, F.

    1984-01-01

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

  7. 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

  8. Napoleon Is in Equilibrium

    NASA Astrophysics Data System (ADS)

    Phillips, Rob

    2015-03-01

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

  9. 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…

  10. The Isospin Admixture of The Ground State and The Properties of The Isobar Analog Resonances In Deformed Nuclei

    SciTech Connect

    Aygor, H. Ali; Maras, Ismail; Cakmak, Necla; Selam, Cevad

    2008-11-11

    Within quasiparticle random phase approximation (QRPA), Pyatov-Salamov method for the self-consistent determination of the isovector effective interaction strength parameter, restoring a broken isotopic symmetry for the nuclear part of the Hamiltonian, is used. The isospin admixtures in the ground state of the parent nucleus, and the isospin structure of the isobar analog resonance (IAR) state are investigated by including the pairing correlations between nucleons for {sup 72-80}Kr isotopes. Our results are compared with the spherical case and with other theoretical results.

  11. Is Soret equilibrium a non-equilibrium effect?

    NASA Astrophysics Data System (ADS)

    Würger, Alois

    2013-04-01

    Recent thermophoretic experiments on colloidal suspensions revived an old debate, namely whether the Soret effect is properly described by thermostatics, or necessarily requires non-equilibrium thermodynamics. Based on colloidal transport theory and the entropy production of the related viscous flow, our analysis leads to the conclusion that the equilibrium approach may work for small ions, yet fails for colloidal particles and polymers. Regarding binary molecular mixtures, our results shed some doubt on the validity of thermostatic approaches that derive the Soret coefficient from equilibrium potentials.

  12. Helical axis stellarator equilibrium model

    SciTech Connect

    Koniges, A.E.; Johnson, J.L.

    1985-02-01

    An asymptotic model is developed to study MHD equilibria in toroidal systems with a helical magnetic axis. Using a characteristic coordinate system based on the vacuum field lines, the equilibrium problem is reduced to a two-dimensional generalized partial differential equation of the Grad-Shafranov type. A stellarator-expansion free-boundary equilibrium code is modified to solve the helical-axis equations. The expansion model is used to predict the equilibrium properties of Asperators NP-3 and NP-4. Numerically determined flux surfaces, magnetic well, transform, and shear are presented. The equilibria show a toroidal Shafranov shift.

  13. Understanding thermal equilibrium through activities

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

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

  14. Isobar separation by time-of-flight mass spectrometry for low-energy radioactive ion beam facilities

    NASA Astrophysics Data System (ADS)

    Plaß, Wolfgang R.; Dickel, Timo; Czok, Ulrich; Geissel, Hans; Petrick, Martin; Reinheimer, Katrin; Scheidenberger, Christoph; Yavor, Mikhail I.

    2008-10-01

    A multiple-reflection time-of-flight mass spectrometer (MR-TOF-MS) system for low-energy radioactive ion beam facilities has been developed, which can be used for (i) isobar separation and (ii) direct mass measurements of very short-lived nuclei with half-lives of about 1 ms or longer, and (iii) for identification and diagnosis of the ion beam by mass spectrometry. The system has been designed and simulated, and individual subsystems have been built and characterized experimentally. An injection trap for cooling and bunching of the ion beam has been developed, and cooling times of less than one millisecond have been achieved. The performance of the MR-TOF-MS was characterized using the isobaric doublet of carbon monoxide and nitrogen molecular ions. A mass resolving power of 105 (FWHM) has been obtained even with an uncooled ion population. The separator capabilities of the MR-TOF-MS have been demonstrated by removing either carbon monoxide or nitrogen ions from the beam in a Bradbury-Nielsen Gate after a flight time of 320 μs. The separation power achieved is thus at least 7000 (FWHM) and increases for longer time-of-flight. An energy buncher stage has been designed that compresses the energy spread of the beam after the separation and facilitates efficient injection of the selected ions into an accumulation trap prior to transfer of the ions to experiments downstream of the MR-TOF-MS.

  15. PROM4: 1D isothermal and isobaric modeler for solar prominences

    NASA Astrophysics Data System (ADS)

    Gouttebroze, P.; Labrosse, N.

    2013-06-01

    PROM4 computes simple models of solar prominences which consist of plane-parallel slabs standing vertically above the solar surface. Each model is defined by 5 parameters: temperature, density, geometrical thickness, microturbulent velocity and height above the solar surface. PROM4 solves the equations of radiative transfer, statistical equilibrium, ionization and pressure equilibria, and computes electron and hydrogen level populations and hydrogen line profiles. Written in Fortran 90 and with two versions available (one with text in English, one with text in French), the code needs 64-bit arithmetic for real numbers.

  16. Equilibrium and Orientation in Cephalopods.

    ERIC Educational Resources Information Center

    Budelmann, Bernd-Ulrich

    1980-01-01

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

  17. Equilibrium Constants You Can Smell.

    ERIC Educational Resources Information Center

    Anderson, Michael; Buckley, Amy

    1996-01-01

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

  18. Equilibrium ignition for ICF capsules

    SciTech Connect

    Lackner, K.S.; Colgate, S.A.; Johnson, N.L.; Kirkpatrick, R.C.; Menikoff, R.; Petschek, A.G.

    1993-12-31

    There are two fundamentally different approaches to igniting DT fuel in an ICF capsule which can be described as equilibrium and hot spot ignition. In both cases, a capsule which can be thought of as a pusher containing the DT fuel is imploded until the fuel reaches ignition conditions. In comparing high-gain ICF targets using cryogenic DT for a pusher with equilibrium ignition targets using high-Z pushers which contain the radiation. The authors point to the intrinsic advantages of the latter. Equilibrium or volume ignition sacrifices high gain for lower losses, lower ignition temperature, lower implosion velocity and lower sensitivity of the more robust capsule to small fluctuations and asymmetries in the drive system. The reduction in gain is about a factor of 2.5, which is small enough to make the more robust equilibrium ignition an attractive alternative.

  19. A randomized controlled study comparing intrathecal hyperbaric bupivacaine-fentanyl mixture and isobaric bupivacaine-fentanyl mixture in common urological procedures

    PubMed Central

    Upadya, Madhusudan; Neeta, S; Manissery, Jesni Joseph; Kuriakose, Nigel; Singh, Rakesh Raushan

    2016-01-01

    Background and Aims: Bupivacaine is available in isobaric and hyperbaric forms for intrathecal use and opioids are used as additives to modify their effects. The aim of this study was to compare the efficacy and haemodynamic effect of intrathecal isobaric bupivacaine-fentanyl mixture and hyperbaric bupivacaine-fentanyl mixture in common urological procedures. Methods: One hundred American Society of Anesthesiologists physical status 1 and 2 patients undergoing urological procedures were randomized into two groups. Group 1 received 3 ml of 0.5% isobaric bupivacaine with 25 μg fentanyl while Group 2 received 3 ml of 0.5% hyperbaric bupivacaine with 25 μg fentanyl. The parameters measured include heart rate, blood pressure, respiratory rate, onset and duration of motor and sensory blockade. Student's unpaired t-test and the χ2 test were used to analyse the results, using the SPSS version 11.5 software. Results: The haemodynamic stability was better with isobaric bupivacaine fentanyl mixture (Group 1) than with hyperbaric bupivacaine fentanyl mixture (Group 2). The mean onset time in Group 1 for both sensory block (4 min) and motor block (5 min) was longer compared with Group 2. The duration of sensory block (127.8 ± 38.64 min) and motor block (170.4 ± 27.8 min) was less with isobaric bupivacaine group compared with hyperbaric bupivacaine group (sensory blockade 185.4 ± 16.08 min and motor blockade 201.6 ± 14.28 min). Seventy percent of patients in Group 2 had maximum sensory block level of T6 whereas it was 53% in Group 1. More patients in Group 1 required sedation compared to Group 2. Conclusion: Isobaric bupivacaine fentanyl mixture was found to provide adequate anaesthesia with minimal incidence of haemodynamic instability. PMID:26962255

  20. Edge equilibrium code for tokamaks

    SciTech Connect

    Li, Xujing; Drozdov, Vladimir V.

    2014-01-15

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

  1. A search for equilibrium states

    NASA Technical Reports Server (NTRS)

    Zeleznik, F. J.

    1982-01-01

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

  2. 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.

  3. 2p-2p decay of 8C and isospin-allowed 2p decay of the isobaric-analog state in 8B

    NASA Astrophysics Data System (ADS)

    Charity, R. J.; Elson, J. M.; Manfredi, J.; Shane, R.; Sobotka, L. G.; Chajecki, Z.; Coupland, D.; Iwasaki, H.; Kilburn, M.; Lee, Jenny; Lynch, W. G.; Sanetullaev, A.; Tsang, M. B.; Winkelbauer, J.; Youngs, M.; Marley, S. T.; Shetty, D. V.; Wuosmaa, A. H.; Ghosh, T. K.; Howard, M. E.

    2010-10-01

    C8 is found to decay to four protons and an α particle in two 2p emission steps. The correlations between the protons in the first step (C8 to Be6) exhibit a significant enhancement in the region of the decay phase space where the two protons have small relative energy, a region sometimes called the diproton region. The decay of the isobaric analog of C8 in B8 is also found to decay by 2p emission. This is the first case of isospin-allowed 2p decay between isobaric analog states.

  4. 2p-2p decay of {sup 8}C and isospin-allowed 2p decay of the isobaric-analog state in {sup 8}B

    SciTech Connect

    Charity, R. J.; Elson, J. M.; Manfredi, J.; Shane, R.; Sobotka, L. G.; Chajecki, Z.; Coupland, D.; Iwasaki, H.; Kilburn, M.; Lee, Jenny; Lynch, W. G.; Sanetullaev, A.; Tsang, M. B.; Winkelbauer, J.; Youngs, M.; Marley, S. T.; Shetty, D. V.; Wuosmaa, A. H.; Ghosh, T. K.

    2010-10-15

    {sup 8}C is found to decay to four protons and an {alpha} particle in two 2p emission steps. The correlations between the protons in the first step ({sup 8}C to {sup 6}Be) exhibit a significant enhancement in the region of the decay phase space where the two protons have small relative energy, a region sometimes called the diproton region. The decay of the isobaric analog of {sup 8}C in {sup 8}B is also found to decay by 2p emission. This is the first case of isospin-allowed 2p decay between isobaric analog states.

  5. 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

  6. 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

  7. Drop tower experiment for performance evaluation of gas-liquid equilibrium thruster for small spacecraft

    NASA Astrophysics Data System (ADS)

    Motooka, Norizumi; Yamamoto, Takayuki; Mori, Osamu; Okano, Yoshinobu; Kishino, Yoshihiro; Kawaguchi, Junichiro

    JAXA/ISAS is developing the gas-liquid equilibrium thruster for a small spacecraft. In small spacecrafts, the thruster system must be simple and its weight must be light. This thruster system uses HFC-134a (1,1,1,2-tetrafluoroethane) , a kind of liquefied gas, as propellant because of its harmlessness and ease of handling. And this thruster stores propellant as liquid in the tank and ejects propellant as gas using the gas-liquid equilibrium pressure to produce thrust, so the propellant tank only needs to resist the vapor pressure of propellant. In this thruster system, the porous metal is also equipped in the tank for the following performance advantages: (1) liquid fuel retention: The porous metal reduces sloshing problems which cause bad effects on spacecraft attitude by retaining liquid propellant inside the porous metal: (2) vapor-liquid separation: The porous metal also helps propellant separate gas from liquid by advancing propellant vaporization on its large surface area and retaining liquid propellant using its surface tension. In last autumn, we carried out the experiment to evaluate these two advantages of porous metal under micro gravity condition using 50 meters drop tower in Hokkaido, Japan. The system of this experiment divides into two different systems. The first one evaluates liquid propellant retention performance by adding disturbance to liquid propellant absorbed in porous metal. The disturbance is centrifugal force and angular acceleration worked on the liquid propellant by rotating propellant tank controlled by motor. A high speed camera records the behavior of the liquid propellant. The other one evaluates the ability of gas-liquid separation on the case of propellant ejection. In this evaluation, the parameters are full filling porous metal or some ullage in the tank, nozzle diameters and the filling ratio of liquid propellant in the tank. As for (1) liquid fuel retention, in all conducted cases without propellant ejection, liquid propellant

  8. Spectroscopy of the neutron-deficient isobars {sup 163}Re and {sup 163}W using tagging techniques

    SciTech Connect

    Joss, D. T.; Thomson, J.; Page, R. D.; Bianco, L.; Darby, I. G.; Grahn, T.; Pakarinen, J.; Paul, E. S.; Scholey, C.; Eeckhaudt, S.; Greenlees, P. T.; Jones, P. M.; Julin, R.; Juutinen, S.; Ketelhut, S.; Leino, M.; Leppaennen, A.-P.; Nyman, M.; Rahkila, P.; Sorri, J.

    2008-11-11

    Selective tagging techniques have been used to establish new band structures in the transitional isobars {sup 163}Re and {sup 163}W. These nuclei were produced in the {sup 106}Cd({sup 60}Ni, xp yn {gamma}) reaction at a bombarding energy of 270 MeV. Prompt {gamma} rays were detected at the target position using the JUROGAM spectrometer while recoiling ions were separated by the RITU separator and implanted into the GREAT spectrometer. At low spin, the yrast band of {sup 163}Re is shown to be a strongly coupled collective band based on a proton h{sub 11/2} configuration. In {sup 163}W, the decay path of the 13/2{sup +} isomeric state to the ground state has been identified and negative parity structures based on the ground state established.

  9. 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

  10. Proteomic Identification and Quantification of S-glutathionylation in Mouse Macrophages Using Resin-Assisted Enrichment and Isobaric Labeling

    SciTech Connect

    Su, Dian; Gaffrey, Matthew J.; Guo, Jia; Hatchell, Kayla E.; Chu, Rosalie K.; Clauss, Therese RW; Aldrich, Joshua T.; Wu, Si; Purvine, Samuel O.; Camp, David G.; Smith, Richard D.; Thrall, Brian D.; Qian, Weijun

    2014-02-11

    Protein S-glutathionylation (SSG) is an important regulatory posttranslational modification of protein cysteine (Cys) thiol redox switches, yet the role of specific cysteine residues as targets of modification is poorly understood. We report a novel quantitative mass spectrometry (MS)-based proteomic method for site-specific identification and quantification of S-glutathionylation across different conditions. Briefly, this approach consists of initial blocking of free thiols by alkylation, selective reduction of glutathionylated thiols and enrichment using thiol affinity resins, followed by on-resin tryptic digestion and isobaric labeling with iTRAQ (isobaric tags for relative and absolute quantitation) for MS-based identification and quantification. The overall approach was validated by application to RAW 264.7 mouse macrophages treated with different doses of diamide to induce glutathionylation. A total of 1071 Cys-sites from 690 proteins were identified in response to diamide treatment, with ~90% of the sites displaying >2-fold increases in SSG-modification compared to controls.. This approach was extended to identify potential SSG modified Cys-sites in response to H2O2, an endogenous oxidant produced by activated macrophages and many pathophysiological stimuli. The results revealed 364 Cys-sites from 265 proteins that were sensitive to S-glutathionylation in response to H2O2 treatment. These proteins covered a range of molecular types and molecular functions with free radical scavenging, and cell death and survival included as the most significantly enriched functional categories. Overall the results demonstrate that our approach is effective for site-specific identification and quantification of S-glutathionylated proteins. The analytical strategy also provides a unique approach to determining the major pathways and cell processes most susceptible to glutathionylation at a proteome-wide scale.

  11. Development and characterization of novel 8-plex DiLeu isobaric labels for quantitative proteomics and peptidomics

    PubMed Central

    Frost, Dustin C.; Greer, Tyler; Xiang, Feng; Liang, Zhidan; Li, Lingjun

    2015-01-01

    Rationale Relative quantification of proteins via their enzymatically digested peptide products determines disease biomarker candidate lists in discovery studies. Isobaric label-based strategies using TMT and iTRAQ allow for up to 10 samples to be multiplexed in one experiment, but their expense limits their use. The demand for cost-effective tagging reagents capable of multiplexing many samples led us to develop an 8-plex version of our isobaric labeling reagent, DiLeu. Methods The original 4-plex DiLeu reagent was extended to an 8-plex set by coupling isotopic variants of dimethylated leucine to an alanine balance group designed to offset the increasing mass of the label’s reporter group. Tryptic peptides from a single protein digest, a protein mixture digest, and Saccharomyces cerevisiae lysate digest were labeled with 8-plex DiLeu and analyzed via nanoLC-MS2 on a Q-Exactive Orbitrap mass spectrometer. Characteristics of 8-plex DiLeu-labeled peptides, including quantitative accuracy and fragmentation, were examined. Results An 8-plex set of DiLeu reagents with 1 Da-spaced reporters was synthesized at a yield of 36%. The average cost to label eight 100 μg peptide samples was calculated to be approximately $15. Normalized collision energy tests on the Q-Exactive revealed that a higher-energy collisional dissociation value of 27 generated the optimum number of high-quality spectral matches. Relative quantification of DiLeu-labeled peptides yielded normalized median ratios accurate to within 12% of their expected values. Conclusions Cost-effective 8-plex DiLeu reagents can be synthesized and applied to relative peptide and protein quantification. These labels increase the multiplexing capacity of our previous 4-plex implementation without requiring high-resolution instrumentation to resolve reporter ion signals. PMID:25981542

  12. Delta. sub 33 -isobar contribution to the soft nucleon-nucleon potentials. I. 2. pi. -exchange potentials

    SciTech Connect

    Rijken, T.A.; Stoks, V.G.J. )

    1992-07-01

    Two-pion-exchange (TPE) nucleon-nucleon potentials are derived for one or two {Delta} isobars in the intermediate states. Strong dynamical pair suppression is assumed. At the {ital NN}{pi} and the {ital N}{Delta}{pi} vertices Gaussian form factors are incorporated into the relativistic two-body framework by using a dispersion representation for the one-pion-exchange amplitudes. The Fourier transformations are performed using factorization techniques for the energy denominators, taking into account the mass difference between the nucleon and the {Delta} isobar. Analytic expressions for the TPE potentials are obtained, which contain at most one-dimensional integrals. The TPE potentials are first calculated up to orders ({ital f}{sub {ital N}{ital N}{pi}} f{sub {ital N}{Delta}{pi}}){sup 2} and {ital f}{sub {ital N}{Delta}{pi}}{sup 4}. These come from the adiabatic contributions of all planar and crossed three-dimensional momentum-space TPE diagrams. We also give the contributions of the OPE iteration, which can be subtracted or not, depending on whether one performs a coupled-channel calculation for, e.g., the {ital NN}, {ital N}{Delta} system, or a single {ital NN}-channel calculation. Next, we calculate the ({ital m}{sub {pi}}/{ital M}) corrections. These are due to the 1/{ital M} terms in the pion-nucleon vertices, and the 1/{ital M} terms in the nonadiabatic expansion of the nucleon energies in the intermediate states.

  13. Proteomic identification and quantification of S-glutathionylation in mouse macrophages using resin-assisted enrichment and isobaric labeling.

    PubMed

    Su, Dian; Gaffrey, Matthew J; Guo, Jia; Hatchell, Kayla E; Chu, Rosalie K; Clauss, Therese R W; Aldrich, Joshua T; Wu, Si; Purvine, Sam; Camp, David G; Smith, Richard D; Thrall, Brian D; Qian, Wei-Jun

    2014-02-01

    S-Glutathionylation (SSG) is an important regulatory posttranslational modification on protein cysteine (Cys) thiols, yet the role of specific cysteine residues as targets of modification is poorly understood. We report a novel quantitative mass spectrometry (MS)-based proteomic method for site-specific identification and quantification of S-glutathionylation across different conditions. Briefly, this approach consists of initial blocking of free thiols by alkylation, selective reduction of glutathionylated thiols, and covalent capture of reduced thiols using thiol affinity resins, followed by on-resin tryptic digestion and isobaric labeling with iTRAQ (isobaric tags for relative and absolute quantitation) for MS-based identification and quantification. The overall approach was initially validated by application to RAW 264.7 mouse macrophages treated with different doses of diamide to induce glutathionylation. A total of 1071 Cys sites from 690 proteins were identified in response to diamide treatment, with ~90% of the sites displaying >2-fold increases in SSG modification compared to controls. This approach was extended to identify potential SSG-modified Cys sites in response to H2O2, an endogenous oxidant produced by activated macrophages and many pathophysiological stimuli. The results revealed 364 Cys sites from 265 proteins that were sensitive to S-glutathionylation in response to H2O2 treatment, thus providing a database of proteins and Cys sites susceptible to this modification under oxidative stress. Functional analysis revealed that the most significantly enriched molecular function categories for proteins sensitive to SSG modifications were free radical scavenging and cell death/survival. Overall the results demonstrate that our approach is effective for site-specific identification and quantification of SSG-modified proteins. The analytical strategy also provides a unique approach to determining the major pathways and cellular processes most susceptible

  14. General equilibrium of an ecosystem.

    PubMed

    Tschirhart, J

    2000-03-01

    Ecosystems and economies are inextricably linked: ecosystem models and economic models are not linked. Consequently, using either type of model to design policies for preserving ecosystems or improving economic performance omits important information. Improved policies would follow from a model that links the systems and accounts for the mutual feedbacks by recognizing how key ecosystem variables influence key economic variables, and vice versa. Because general equilibrium economic models already are widely used for policy making, the approach used here is to develop a general equilibrium ecosystem model which captures salient biological functions and which can be integrated with extant economic models. In the ecosystem model, each organism is assumed to be a net energy maximizer that must exert energy to capture biomass from other organisms. The exerted energies are the "prices" that are paid to biomass, and each organism takes the prices as signals over which it has no control. The maximization problem yields the organism's demand for and supply of biomass to other organisms as functions of the prices. The demands and supplies for each biomass are aggregated over all organisms in each species which establishes biomass markets wherein biomass prices are determined. A short-run equilibrium is established when all organisms are maximizing and demand equals supply in every biomass market. If a species exhibits positive (negative) net energy in equilibrium, its population increases (decreases) and a new equilibrium follows. The demand and supply forces in the biomass markets drive each species toward zero stored energy and a long-run equilibrium. Population adjustments are not based on typical Lotka-Volterra differential equations in which one entire population adjusts to another entire population thereby masking organism behavior; instead, individual organism behavior is central to population adjustments. Numerical simulations use a marine food web in Alaska to

  15. Adiabatic evolution of plasma equilibrium

    PubMed Central

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

    1975-01-01

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

  16. 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.

  17. Chemical Principles Revisited: Using the Equilibrium Concept.

    ERIC Educational Resources Information Center

    Mickey, Charles D., Ed.

    1981-01-01

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

  18. DYNAMIC EQUILIBRIUM IN THERAPEUTIC SITUATIONS.

    ERIC Educational Resources Information Center

    CARROLL, EDWARD J.

    THE CONCEPT OF DYNAMIC EQUILIBRIUM IS USED TO EXAMINE THE OCCURRENCE OF CHANGE IN A THERAPEUTIC INTERVIEW AND TO PROPOSE A THEORY OF THERAPY. BY ANALYZING THE WORKINGS OF THE PSYCHOSOCIAL SYSTEM THROUGH THE GENERAL SYSTEMS THEORY, IT IS POSSIBLE TO SEE HOW CHANGE OCCURS IN AN INDIVIDUAL FAMILY OR COMMUNITY. APPLIED TO A FAMILY INTERVIEW, THE MODEL…

  19. Magnetospheric equilibrium with anisotropic pressure

    SciTech Connect

    Cheng, C.Z.

    1991-07-01

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

  20. Understanding Thermal Equilibrium through Activities

    ERIC Educational Resources Information Center

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

    2015-01-01

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

  1. An investigation of equilibrium concepts

    NASA Technical Reports Server (NTRS)

    Prozan, R. J.

    1982-01-01

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

  2. Non-Equilibrium Properties from Equilibrium Free Energy Calculations

    NASA Technical Reports Server (NTRS)

    Pohorille, Andrew; Wilson, Michael A.

    2012-01-01

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

  3. Phonon Mapping in Flowing Equilibrium

    NASA Astrophysics Data System (ADS)

    Ruff, J. P. C.

    2015-03-01

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

  4. Connective stability of competitive equilibrium

    NASA Technical Reports Server (NTRS)

    Siljak, D. D.

    1975-01-01

    The purpose of this paper is to derive necessary and sufficient conditions for the connective stability of nonlinear matrix systems described by the equation x-dot = A(t, x) x, where the matrix A(t, x) has time-varying nonlinear elements. The results obtained can be used to study the stability of competitive equilibrium in fields as diverse as economics and engineering, model ecosystems, and the arms race.-

  5. Punctuated equilibrium comes of age

    NASA Astrophysics Data System (ADS)

    Gould, Stephan Jay; Eldredge, Niles

    1993-11-01

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

  6. Morphodynamic equilibrium of alluvial estuaries

    NASA Astrophysics Data System (ADS)

    Tambroni, Nicoletta; Bolla Pittaluga, Michele; Canestrelli, Alberto; Lanzoni, Stefano; Seminara, Giovanni

    2014-05-01

    The evolution of the longitudinal bed profile of an estuary, with given plan-form configuration, subject to given tidal forcing at the mouth and prescribed values of water and sediment supply from the river is investigated numerically. Our main goal is to ascertain whether, starting from some initial condition, the bed evolution tends to reach a unique equilibrium configuration asymptotically in time. Also, we investigate the morphological response of an alluvial estuary to changes in the tidal range and hydrologic forcing (flow and sediment supply). Finally, the solution helps characterizing the transition between the fluvially dominated region and the tidally dominated region of the estuary. All these issues play an important role also in interpreting how the facies changes along the estuary, thus helping to make correct paleo-environmental and sequence-stratigraphic interpretations of sedimentary successions (Dalrymple and Choi, 2007). Results show that the model is able to describe a wide class of settings ranging from tidally dominated estuaries to fluvially dominated estuaries. In the latter case, the solution is found to compare satisfactory with the analytical asymptotic solution recently derived by Seminara et al. (2012), under the hypothesis of fairly 'small' tidal oscillations. Simulations indicate that the system always moves toward an equilibrium configuration in which the net sediment flux in a tidal cycle is constant throughout the estuary and equal to the constant sediment flux discharged from the river. For constant width, the bed equilibrium profile of the estuarine channel is characterized by two distinct regions: a steeper reach seaward, dominated by the tide, and a less steep upstream reach, dominated by the river and characterized by the undisturbed bed slope. Although the latter reach, at equilibrium, is not directly affected by the tidal wave, however starting from an initial uniform stream with the constant 'fluvial' slope, the final

  7. Torque equilibrium attitude control for Skylab reentry

    NASA Technical Reports Server (NTRS)

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

    1979-01-01

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

  8. Revalidation of the isobaric multiplet mass equation for the A=20 quintet

    SciTech Connect

    Glassman, B. E.; Pérez-Loureiro, D.; Wrede, C.; Allen, J.; Bardayan, D. W.; Bennett, M. B.; Brown, B. A.; Chipps, K. A.; Febbraro, M.; Fry, C.; Hall, M. R.; Hall, O.; Liddick, S. N.; O'Malley, P.; Ong, W.; Pain, S. D.; Schwartz, S. B.; Shidling, P.; Sims, H.; Thompson, P.; Zhang, H.

    2015-10-29

    An unexpected breakdown of the isobaric multiplet mass equation in the A = 20, T = 2 quintet was recently reported, presenting a challenge to modern theories of nuclear structure. In the present work, the excitation energy of the lowest T = 2 state in Na-20 has been measured to be 6498.4 +/- 0.2stat ± 0.4syst keV by using the superallowed 0+ → 0+ beta decay of Mg-20 to access it and an array of high-purity germanium detectors to detect its gamma-ray deexcitation. This value differs by 27 keV (1.9 standard deviations) from the recommended value of 6525 ± 14 keV and is a factor of 28 more precise. The isobaric multiplet mass equation is shown to be revalidated when the new value is adopted.

  9. Vapor-liquid coexistence curves in the critical region and the critical temperatures and densities of 1,1,1,2-tetrafluoroethane (R-134a), 1,1,1-trifluoroethane (R-143a), and 1,1,1,2,3,3-hexafluoropropane (R-236ea)

    SciTech Connect

    Aoyama, H.; Kishizawa, G.; Sato, H.; Watanabe, K.

    1996-09-01

    The vapor-liquid coexistence curves in the critical region of 1,1,1,2-tetrafluoroethane (R-134a), 1,1,1-trifluoroethane (R-143a), and 1,1,1,2,3,3-hexafluoropropane (R-236ea) were measured by a visual observation of the meniscus disappearance in an optical cell. Seventeen saturated-vapor and -liquid densities have been measured for R-134a. Thirty-five saturated-vapor and -liquid densities have been measured for R-143a. Twenty-seven saturated-vapor and -liquid densities have been measured for R-236ea. The level and location of the meniscus, as well as the intensity of the critical opalescence were considered in the determination of the critical temperature and density for each fluid. R-134a was found to have (374.083 {+-} 0.010) K and (509 {+-} 1) kg/m{sup 3}, R-143a, (345.860 {+-} 0.010) K and (434 {+-} 1) kg/m{sup 3}, and R-236ea, (412.375 {+-} 0.015) K and (568 {+-} 1) kg/m{sup 3}.

  10. Conception of PIPERADE: A high-capacity Penning-trap mass separator for high isobaric contamination at DESIR

    NASA Astrophysics Data System (ADS)

    Minaya Ramirez, E.; Alfaurt, P.; Aouadi, M.; Ascher, P.; Blank, B.; Blaum, K.; Cam, J.-F.; Chauveau, P.; Daudin, L.; Delahaye, P.; Delalee, F.; Dupré, P.; El Abbeir, S.; Gerbaux, M.; Grévy, S.; Guérin, H.; Lunney, D.; Metz, F.; Naimi, S.; Perrot, L.; de Roubin, A.; Serani, L.; Thomas, B.; Thomas, J.-C.

    2016-06-01

    The DESIR (decay, excitation and storage of radioactive ions) facility at GANIL-SPIRAL2 will receive a large variety of exotic nuclei at low energy (up to 60 keV) with high intensities. However, the production methods of radioactive beams are non selective, limiting the purity of the beams of interest. Moreover, the high precision needed for nuclear structure and astrophysics studies using beta decay spectroscopy, laser spectroscopy and trap-based experiments at DESIR requires highly pure samples of exotic nuclei. The aim of the double-Pennig-trap mass separator PIPERADE is to deliver large and very pure samples of exotic nuclei to the different experiments in DESIR. New excitation schemes and a large inner diameter of the first trap will mitigate space charge effects to attempt trapping of up to 105 ions per pulse. The purification cycle will be performed in a few milliseconds so that short-lived nuclei can be purified. To extract the nuclides of interest from the large amount of isobaric contaminants, a resolving power of 105 is mandatory. Afterwards the ions of interest will be accumulated in the second trap until they constitute a sufficiently pure sample for the measurements. The status of the project is presented.

  11. Quantitative analysis of single amino acid variant peptides associated with pancreatic cancer in serum by an isobaric labeling quantitative method.

    PubMed

    Nie, Song; Yin, Haidi; Tan, Zhijing; Anderson, Michelle A; Ruffin, Mack T; Simeone, Diane M; Lubman, David M

    2014-12-01

    Single amino acid variations are highly associated with many human diseases. The direct detection of peptides containing single amino acid variants (SAAVs) derived from nonsynonymous single nucleotide polymorphisms (SNPs) in serum can provide unique opportunities for SAAV associated biomarker discovery. In the present study, an isobaric labeling quantitative strategy was applied to identify and quantify variant peptides in serum samples of pancreatic cancer patients and other benign controls. The largest number of SAAV peptides to date in serum including 96 unique variant peptides were quantified in this quantitative analysis, of which five variant peptides showed a statistically significant difference between pancreatic cancer and other controls (p-value < 0.05). Significant differences in the variant peptide SDNCEDTPEAGYFAVAVVK from serotransferrin were detected between pancreatic cancer and controls, which was further validated by selected reaction monitoring (SRM) analysis. The novel biomarker panel obtained by combining α-1-antichymotrypsin (AACT), Thrombospondin-1 (THBS1) and this variant peptide showed an excellent diagnostic performance in discriminating pancreatic cancer from healthy controls (AUC = 0.98) and chronic pancreatitis (AUC = 0.90). These results suggest that large-scale analysis of SAAV peptides in serum may provide a new direction for biomarker discovery research. PMID:25393578

  12. Effect of isobaric breathing gas shifts from air to heliox mixtures on resolution of air bubbles in lipid and aqueous tissues of recompressed rats.

    PubMed

    Hyldegaard, O; Kerem, D; Melamed, Y

    2011-09-01

    Deep tissue isobaric counterdiffusion that may cause unwanted bubble formation or transient bubble growth has been referred to in theoretical models and demonstrated by intravascular gas formation in animals, when changing inert breathing gas from nitrogen to helium after hyperbaric air breathing. We visually followed the in vivo resolution of extravascular air bubbles injected at 101 kPa into nitrogen supersaturated rat tissues: adipose, spinal white matter, skeletal muscle or tail tendon. Bubbles were observed during isobaric breathing-gas shifts from air to normoxic (80:20) heliox mixture while at 285 kPa or following immediate recompression to either 285 or 405 kPa, breathing 80:20 and 50:50 heliox mixtures. During the isobaric shifts, some bubbles in adipose tissue grew marginally for 10-30 min, subsequently they shrank and disappeared at a rate similar to or faster than during air breathing. No such bubble growth was observed in spinal white matter, skeletal muscle or tendon. In spinal white matter, an immediate breathing gas shift after the hyperbaric air exposure from air to both (80:20) and (50:50) heliox, coincident with recompression to either 285 or 405 kPa, caused consistent shrinkage of all air bubbles, until they disappeared from view. Deep tissue isobaric counterdiffusion may cause some air bubbles to grow transiently in adipose tissue. The effect is marginal and of no clinical consequence. Bubble disappearance rate is faster with heliox breathing mixtures as compared to air. We see no reason for reservations in the use of heliox breathing during treatment of air-diving-induced decompression sickness. PMID:21318313

  13. 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.

  14. Thermal equilibrium in Einstein's elevator.

    PubMed

    Sánchez-Rey, Bernardo; Chacón-Acosta, Guillermo; Dagdug, Leonardo; Cubero, David

    2013-05-01

    We report fully relativistic molecular-dynamics simulations that verify the appearance of thermal equilibrium of a classical gas inside a uniformly accelerated container. The numerical experiments confirm that the local momentum distribution in this system is very well approximated by the Jüttner function-originally derived for a flat spacetime-via the Tolman-Ehrenfest effect. Moreover, it is shown that when the acceleration or the container size is large enough, the global momentum distribution can be described by the so-called modified Jüttner function, which was initially proposed as an alternative to the Jüttner function. PMID:23767501

  15. Princeton spectral equilibrium code: PSEC

    SciTech Connect

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

    1984-03-01

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

  16. Conformations of Proteins in Equilibrium

    NASA Astrophysics Data System (ADS)

    Micheletti, Cristian; Banavar, Jayanth R.; Maritan, Amos

    2001-08-01

    We introduce a simple theoretical approach for an equilibrium study of proteins with known native-state structures. We test our approach with results on well-studied globular proteins, chymotrypsin inhibitor (2ci2), barnase, and the alpha spectrin SH3 domain, and present evidence for a hierarchical onset of order on lowering the temperature with significant organization at the local level even at high temperatures. A further application to the folding process of HIV-1 protease shows that the model can be reliably used to identify key folding sites that are responsible for the development of drug resistance.

  17. Analyzing slowly exchanging protein conformations by ion mobility mass spectrometry: study of the dynamic equilibrium of prolyl oligopeptidase.

    PubMed

    López, Abraham; Vilaseca, Marta; Madurga, Sergio; Varese, Monica; Tarragó, Teresa; Giralt, Ernest

    2016-07-01

    Ion mobility mass spectrometry (IMMS) is a biophysical technique that allows the separation of isobaric species on the basis of their size and shape. The high separation capacity, sensitivity and relatively fast time scale measurements confer IMMS great potential for the study of proteins in slow (µs-ms) conformational equilibrium in solution. However, the use of this technique for examining dynamic proteins is still not generalized. One of the major limitations is the instability of protein ions in the gas phase, which raises the question as to what extent the structures detected reflect those in solution. Here, we addressed this issue by analyzing the conformational landscape of prolyl oligopeptidase (POP) - a model of a large dynamic enzyme in the µs-ms range - by native IMMS and compared the results obtained in the gas phase with those obtained in solution. In order to interpret the experimental results, we used theoretical simulations. In addition, the stability of POP gaseous ions was explored by charge reduction and collision-induced unfolding experiments. Our experiments disclosed two species of POP in the gas phase, which correlated well with the open and closed conformations in equilibrium in solution; moreover, a gas-phase collapsed form of POP was also detected. Therefore, our findings not only support the potential of IMMS for the study of multiple co-existing conformations of large proteins in slow dynamic equilibrium in solution but also stress the need for careful data analysis to avoid artifacts. Copyright © 2016 John Wiley & Sons, Ltd. PMID:27434808

  18. Liquid-vapor equilibrium in systems which include paraffins, naphthenes, olefins, benzene, N-methylpyrrolidone, and water

    SciTech Connect

    Miroshnichenko, A.A.

    1983-07-20

    The selection of efficient separating agents for the extractive fractionation of aliphatic-aromatic hydrocarbon systems has fundamental importance in technology of preparing pure aromatic hydrocarbons. It has been shown previously that N-methylpyrrolidone (NMP) can be used as an efficient separating agent for paraffin-aromatic hydrocarbon, naphthene-aromatic hydrocarbon, or olefin-aromatic hydrocarbon systems. It was previously shown that the presence of water in the NMP increases its selectivity in the heptane-benzene system. However, the limited number of systems studied which contain heptane does not allow one to make a judgment about the relative volatility of paraffins, naphthenes, olefins, and benzene in mixtures with NMP containing water. Moreover, the complexity of the indicated systems causes definite difficulties in the experimental study of the isobaric liquid-vapor equilbrium for determining the relative volatility ..cap alpha../sub i-j/ of nonaromatic hydrocarbons, i, and benzene, j, as a function of the concentration of an extractant containing water, X/sub r/. The author has previously made studies of methods of calculating liquid-vapor equilibrium in the analogous systems with anhydrous NMP from a limited amount of information about liquid-vapor equilibrium. Therefore the objective of this work was to perform analytical calculations and an experimental check of liquid-vapor equilibrium in systems which included paraffins, naphthenes, olefins, benzene, NMP, and water.

  19. 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.

  20. Magnetospheric equilibrium with anisotropic pressure

    SciTech Connect

    Cheng, C.Z. )

    1992-02-01

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

  1. Equilibrium Studies of Designed Metalloproteins.

    PubMed

    Gibney, B R

    2016-01-01

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

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

    ERIC Educational Resources Information Center

    Silverberg, Lee J.; Raff, Lionel M.

    2015-01-01

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

  3. Thermodynamic equilibrium at heterogeneous pressure

    NASA Astrophysics Data System (ADS)

    Vrijmoed, Johannes C.; Podladchikov, Yuri Y.

    2014-05-01

    Recent advances in metamorphic petrology point out the importance of grain-scale pressure variations in high-temperature metamorphic rocks. Pressures derived from chemical zonation using unconventional geobarometry based on equal chemical potentials fit 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 constraint Gibbs minimization using linear programming techniques. Compositions of phases considered in the calculation are discretized into 'pseudo-compounds' spanning the entire compositional space. Gibbs energies of these discrete compounds are generated for a given range and resolution of pressures for example derived by barometry or from mechanical model predictions. Gibbs energy minimization is subsequently performed considering all compounds of different composition and pressure. In addition to constraining the system composition a certain proportion of the system is constraint at a specified pressure. Input pressure variations need to be discretized and each discrete pressure defines an additional constraint for the minimization. The proportion of the system at each different pressure is equally distributed over the number of input pressures. For example if two input pressures P1 and P2 are specified, two constraints are added: 50 percent of the system is constraint at P1 while the remaining 50 percent is constraint at P2. The method has been tested for a set of 10 input pressures obtained by Tajčmanová et al. (2014) using their unconventional geobarometry method in a plagioclase rim around kyanite. Each input pressure is added as constraint to the minimization (1/10 percent of the system for each discrete pressure). Constraining the system composition to the average composition of the plagioclase rim

  4. Modeling equilibrium Fe isotope fractionation

    NASA Astrophysics Data System (ADS)

    Anbar, A.; Jarzecki, A.; Spiro, T.

    2003-04-01

    Research into the stable isotope biogeochemistry of Fe and other transition metals has been driven primarily by analytical innovations which have revealed significant isotope effects in nature and the laboratory. Further development of these new isotope systems requires complementary theoretical research to guide analytical efforts. The results of the first such studies show some discrepancies with experiments. For example, Johnson et al. (2002) report an experimentally-determined 56Fe/54Fe equilibrium fractionation factor between Fe(II) and Fe(III) aquo complexes of ˜1.0025. This effect is ˜50% smaller than predicted theoretically by Schauble et al. (2001). It is important to resolve such discrepancies. Equilibrium isotope fractionation factors can be predicted from vibrational spectroscopic data of isotopically-substituted complexes, or from theoretical predictions of some or all of these frequencies obtained using force field models. The pioneering work of Schauble et al. (2001) utilized a modified Urey-Bradley force field (MUBFF) model. This approach is limiting in at least three ways: First, it is not ab initio, requiring as input some measured vibrational frequencies. Such data are not always available, or may have significant uncertainties. Second, the MUBFF does not include potentially important effects of solvent interaction. Third, because it makes certain assumptions about molecular symmetry, the MUBFF-based approach is not able to model the spectra of mixed-ligand complexes. To address these limitations, we are evaluating the use of density functional theory (DFT) as an ab initio method to predict vibrational frequencies of isotopically-substituted complexes and, hence, equilibrium fractionation factors. In a preliminary examination of the frequency shift upon isotope substitution of the bending and asymmetric stretching modes of the tetrahedral FeCl_42- complex, we find substantial differences between MUBFF and DFT predictions. Results for other Fe

  5. Two-mica and tourmaline leucogranites from the Everest Makalu region (Nepal Tibet). Himalayan leucogranite genesis by isobaric heating?

    NASA Astrophysics Data System (ADS)

    Visonà, Dario; Lombardo, Bruno

    2002-06-01

    In the Higher Himalaya of the region from Cho Oyu to the Arun valley northeast of Makalu, the Miocene leucogranites are not hosted only in the upper High Himalayan Crystallines (HHC); a network of dykes also cuts the lower HHC and the Lesser Himalayan Crystallines (LHC). The plutons and dykes are mainly composed of two-mica (muscovite+biotite±tourmaline±cordierite±andalusite±sillimanite) leucogranite, with tourmaline≤2.6% and biotite>1.5% modal, and tourmaline (muscovite+tourmaline±biotite±sillimanite ±garnet±kyanite±andalusite±spinel±corundum) leucogranite, with tourmaline>2.2% and biotite<1.5% modal. Both leucogranite types were produced by partial melting in the andalusite-sillimanite facies series, under LP/HT conditions constrained by the occurrence of peritectic andalusite and cordierite. The geochemical features of the leucogranites suggest that tourmaline leucogranite was produced by muscovite dehydration melting in muscovite-rich metapelites at P˜350 MPa and T≥640°C, whereas two-mica leucogranite was produced by biotite dehydration melting in biotite-rich metapelites at P˜300 MPa and T≥660-710 °C. Melting in fertile muscovite-rich metapelites of the top of both the HHC and LHC produced magmas which were emplaced at the same structural level in which they had been generated. Melting in the biotite-rich gneiss of both the HHC and LHC produced hotter magmas which were transported upwards by dyking and eventually coalesced in the plutons of the upper HHC. A similar process also produced a network of two-mica granite at the top of the LHC in the Ama Drime-Nyönno Ri Range northeast of Makalu. The prograde character of leucogranite melt-producing reactions in the Everest-Makalu area suggests that, here, the generation of Miocene leucogranites took place in a regime of nearly isobaric heating following nearly adiabatic decompression.

  6. High-Field Asymmetric-Waveform Ion Mobility Spectrometry and Electron Detachment Dissociation of Isobaric Mixtures of Glycosaminoglycans

    NASA Astrophysics Data System (ADS)

    Kailemia, Muchena J.; Park, Melvin; Kaplan, Desmond A.; Venot, Andre; Boons, Geert-Jan; Li, Lingyun; Linhardt, Robert J.; Amster, I. Jonathan

    2013-11-01

    High-field asymmetric waveform ion mobility spectrometry (FAIMS) is shown to be capable of resolving isomeric and isobaric glycosaminoglycan negative ions and to have great utility for the analysis of this class of molecules when combined with Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) and tandem mass spectrometry. Electron detachment dissociation (EDD) and other ion activation methods for tandem mass spectrometry can be used to determine the sites of labile sulfate modifications and for assigning the stereochemistry of hexuronic acid residues of glycosaminoglycans (GAGs). However, mixtures with overlapping mass-to-charge values present a challenge, as their precursor species cannot be resolved by a mass analyzer prior to ion activation. FAIMS is shown to resolve two types of mass-to-charge overlaps. A mixture of chondroitin sulfate A (CSA) oligomers with 4-10 saccharides units produces ions of a single mass-to-charge by electrospray ionization, as the charge state increases in direct proportion to the degree of polymerization for these sulfated carbohydrates. FAIMS is shown to resolve the overlapping charge. A more challenging type of mass-to-charge overlap occurs for mixtures of diastereomers. FAIMS is shown to separate two sets of epimeric GAG tetramers. For the epimer pairs, the complexity of the separation is reduced when the reducing end is alkylated, suggesting that anomers are also resolved by FAIMS. The resolved components were activated by EDD and the fragment ions were analyzed by FTICR-MS. The resulting tandem mass spectra were able to distinguish the two epimers from each other.

  7. A Quantitative Tool to Distinguish Isobaric Leucine and Isoleucine Residues for Mass Spectrometry-Based De Novo Monoclonal Antibody Sequencing

    NASA Astrophysics Data System (ADS)

    Poston, Chloe N.; Higgs, Richard E.; You, Jinsam; Gelfanova, Valentina; Hale, John E.; Knierman, Michael D.; Siegel, Robert; Gutierrez, Jesus A.

    2014-07-01

    De novo sequencing by mass spectrometry (MS) allows for the determination of the complete amino acid (AA) sequence of a given protein based on the mass difference of detected ions from MS/MS fragmentation spectra. The technique relies on obtaining specific masses that can be attributed to characteristic theoretical masses of AAs. A major limitation of de novo sequencing by MS is the inability to distinguish between the isobaric residues leucine (Leu) and isoleucine (Ile). Incorrect identification of Ile as Leu or vice versa often results in loss of activity in recombinant antibodies. This functional ambiguity is commonly resolved with costly and time-consuming AA mutation and peptide sequencing experiments. Here, we describe a set of orthogonal biochemical protocols, which experimentally determine the identity of Ile or Leu residues in monoclonal antibodies (mAb) based on the selectivity that leucine aminopeptidase shows for n-terminal Leu residues and the cleavage preference for Leu by chymotrypsin. The resulting observations are combined with germline frequencies and incorporated into a logistic regression model, called Predictor for Xle Sites (PXleS) to provide a statistical likelihood for the identity of Leu at an ambiguous site. We demonstrate that PXleS can generate a probability for an Xle site in mAbs with 96% accuracy. The implementation of PXleS precludes the expression of several possible sequences and, therefore, reduces the overall time and resources required to go from spectra generation to a biologically active sequence for a mAb when an Ile or Leu residue is in question.

  8. Isobaric molecular formulae of C, H, and O: a view from the negative quadrants of van Krevelen space.

    PubMed

    Perdue, E Michael; Green, Nelson W

    2015-01-01

    When compositions of an isobaric series of molecular formulae consisting of C, H, and O are displayed in a van Krevelen plot, a remarkable number of nonparallel lines of compositions can be observed. Each group of related lines converge at a point in a negative quadrant of van Krevelen space (e.g., H/C = 4, O/C = -1). These points of convergence have H/C and O/C ratios that correspond to "molecular formulae" in which the stoichiometric coefficients of some of the isotopes are negative. In this manner, a group of related low-mass moieties have been identified (CH4O(-1), C4O(-3), C2H(-8)O(-1), CH(-12), etc.). Each of these moieties has a nominal mass of zero and a very small exact mass. Furthermore, all of these low-mass moieties have compositions that fall on the line H/C = -12 - 16(O/C), which lies entirely in the negative quadrants of van Krevelen space. This paper demonstrates that all low-mass moieties consisting of C, H, and O can be expressed formally as linear combinations of any two moieties. Likewise, all molecular formulae that fall on a line that passes through a given low-mass moiety must differ compositionally by a multiple of the composition of that moiety, and their exact masses must differ by a multiple of the exact mass of the moiety. This latter relationship has been invoked for very rapid assignment of a molecular formula to an exact mass. Finally, a more comprehensive and theoretically based understanding of family scores has been developed around the concept of low-mass moieties. PMID:25649129

  9. X-ray continuum as a measure of pressure and fuel–shell mix in compressed isobaric hydrogen implosion cores

    SciTech Connect

    Epstein, R.; Goncharov, V. N.; Marshall, F. J.; Betti, R.; Nora, R.; Christopherson, A. R.; Golovkin, I. E.; MacFarlane, J. J.

    2015-02-01

    Pressure, by definition, characterizes the conditions within an isobaric implosion core at peak compression [Gus’kov et al., Nucl. Fusion 16, 957 (1976); Betti et al., Phys. Plasmas 8, 5257 (2001)] and is a key parameter in quantifying its near-ignition performance [Lawson, Proc. Phys. Soc. London, B 70, 6 (1957); Betti et al., Phys. Plasmas 17, 058102 (2010); Goncharov et al., Phys. Plasmas 21, 056315 (2014); and Glenzer et al., Phys. Plasmas 19, 056318 (2012)]. At high spectral energy, where the x-ray emission from an imploded hydrogen core is optically thin, the emissivity profile can be inferred from the spatially resolved core emission. This emissivity, which can be modeled accurately under hot-core conditions, is dependent almost entirely on the pressure when measured within a restricted spectral range matched to the temperature range anticipated for the emitting volume. In this way, the hot core pressure at the time of peak emission can be inferred from the measured free-free emissivity profile. The pressure and temperature dependences of the x-ray emissivity and the neutron-production rate explain a simple scaling of the total filtered x-ray emission as a constant power of the total neutron yield for implosions of targets of similar design over a broad range of shell implosion isentropes. This scaling behavior has been seen in implosion simulations and is confirmed by measurements of high-isentrope implosions [Sangster et al., Phys. Plasmas 20, 056317 (2013)] on the OMEGA laser system [Boehly et al., Opt. Commun. 133, 495 (1997)]. Attributing the excess emission from less-stable, low-isentrope implosions, above the level expected from this neutron-yield scaling, to the higher emissivity of shell carbon mixed into the implosion’s central hot spot, the hot-spot “fuel–shell” mix mass can be inferred.

  10. X-ray continuum as a measure of pressure and fuel–shell mix in compressed isobaric hydrogen implosion cores

    SciTech Connect

    Epstein, R.; Goncharov, V. N.; Marshall, F. J.; Betti, R.; Nora, R.; Christopherson, A. R.; Golovkin, I. E.; MacFarlane, J. J.

    2015-02-15

    Pressure, by definition, characterizes the conditions within an isobaric implosion core at peak compression [Gus'kov et al., Nucl. Fusion 16, 957 (1976); Betti et al., Phys. Plasmas 8, 5257 (2001)] and is a key parameter in quantifying its near-ignition performance [Lawson, Proc. Phys. Soc. London, B 70, 6 (1957); Betti et al., Phys. Plasmas 17, 058102 (2010); Goncharov et al., Phys. Plasmas 21, 056315 (2014); and Glenzer et al., Phys. Plasmas 19, 056318 (2012)]. At high spectral energy, where the x-ray emission from an imploded hydrogen core is optically thin, the emissivity profile can be inferred from the spatially resolved core emission. This emissivity, which can be modeled accurately under hot-core conditions, is dependent almost entirely on the pressure when measured within a restricted spectral range matched to the temperature range anticipated for the emitting volume. In this way, the hot core pressure at the time of peak emission can be inferred from the measured free-free emissivity profile. The pressure and temperature dependences of the x-ray emissivity and the neutron-production rate explain a simple scaling of the total filtered x-ray emission as a constant power of the total neutron yield for implosions of targets of similar design over a broad range of shell implosion isentropes. This scaling behavior has been seen in implosion simulations and is confirmed by measurements of high-isentrope implosions [Sangster et al., Phys. Plasmas 20, 056317 (2013)] on the OMEGA laser system [Boehly et al., Opt. Commun. 133, 495 (1997)]. Attributing the excess emission from less-stable, low-isentrope implosions, above the level expected from this neutron-yield scaling, to the higher emissivity of shell carbon mixed into the implosion's central hot spot, the hot-spot “fuel–shell” mix mass can be inferred.

  11. High precision Pu isotope ratios using MC-ICPMS equipped with collision-cell technology to suppress U isobaric interferences

    NASA Astrophysics Data System (ADS)

    Granet, M.; Isnard, H.; Nonell, A.; Quidelleur, S.; Chartier, F.

    2009-04-01

    The measurement of Pu isotope ratios is of prime interest in both the environmental and nuclear research fields. First, new chronometric tracers need to be developed in order to understand and quantify the mechanisms and time-scales controlling the landscape evolution since it gives informations on climatic variations. Additionally, the analysis of Pu isotopes after irradiation of 235U is required in the transmutation field in order to determine basic neutronic data such as cross sections and reaction rates. High precision isotope ratios measurements are usually performed with sector field mass spectrometers, either by Thermal Ionization Mass Spectrometry (TIMS) or by Multiple Collection Inductively Coupled Plasma Mass Spectrometry (MC-ICP-MS). One of the major drawbacks in analysing Pu isotopes is the occurrence of U isobaric interferences: 238U-238Pu and 238UH+-239Pu. Here we propose to suppress these interferences by adding reactive gases in the collision-reaction cell of the MC-ICP-MS (Isoprobe, GV Instruments, Manchester, UK). The difference of reactivity for U and Pu towards these gases allows the measurement of Pu isotopes with precision and accuracy similar to those obtained after a previous chemical separation of Pu from U using anion-exchange resin. This study thus confirms that collision-reaction cells are powerful tools to perform isotopic measurements of soils, river sediments or irradiated materials without former systematic chemical separations as U interferences are completely removed in situ. References Granet et al. (2008), Spectrochimica Acta Part B 63, 1309-1314. Moureau et al. (2008), JAAS 23, 1538-1544.

  12. Equilibrium Potentials of Membrane Electrodes

    PubMed Central

    Wang, Jui H.; Copeland, Eva

    1973-01-01

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

  13. Neoclassical equilibrium in gyrokinetic simulations

    SciTech Connect

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

    2009-06-15

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

  14. String fluid in local equilibrium

    NASA Astrophysics Data System (ADS)

    Schubring, Daniel; Vanchurin, Vitaly

    2014-10-01

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

  15. Local non-equilibrium thermodynamics

    PubMed Central

    Jinwoo, Lee; Tanaka, Hajime

    2015-01-01

    Local Shannon entropy lies at the heart of modern thermodynamics, with much discussion of trajectory-dependent entropy production. When taken at both boundaries of a process in phase space, it reproduces the second law of thermodynamics over a finite time interval for small scale systems. However, given that entropy is an ensemble property, it has never been clear how one can assign such a quantity locally. Given such a fundamental omission in our knowledge, we construct a new ensemble composed of trajectories reaching an individual microstate, and show that locally defined entropy, information, and free energy are properties of the ensemble, or trajectory-independent true thermodynamic potentials. We find that the Boltzmann-Gibbs distribution and Landauer's principle can be generalized naturally as properties of the ensemble, and that trajectory-free state functions of the ensemble govern the exact mechanism of non-equilibrium relaxation. PMID:25592077

  16. Equilibrium calculations of firework mixtures

    SciTech Connect

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

    1994-12-31

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

  17. Local non-equilibrium thermodynamics.

    PubMed

    Jinwoo, Lee; Tanaka, Hajime

    2015-01-01

    Local Shannon entropy lies at the heart of modern thermodynamics, with much discussion of trajectory-dependent entropy production. When taken at both boundaries of a process in phase space, it reproduces the second law of thermodynamics over a finite time interval for small scale systems. However, given that entropy is an ensemble property, it has never been clear how one can assign such a quantity locally. Given such a fundamental omission in our knowledge, we construct a new ensemble composed of trajectories reaching an individual microstate, and show that locally defined entropy, information, and free energy are properties of the ensemble, or trajectory-independent true thermodynamic potentials. We find that the Boltzmann-Gibbs distribution and Landauer's principle can be generalized naturally as properties of the ensemble, and that trajectory-free state functions of the ensemble govern the exact mechanism of non-equilibrium relaxation. PMID:25592077

  18. 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.

  19. Mathematical modeling of non-equilibrium sorption

    NASA Astrophysics Data System (ADS)

    Kaliev, Ibragim A.; Mukhambetzhanov, Saltanbek T.; Sabitova, Gulnara S.; Sakhit, Anghyz E.

    2016-08-01

    We consider the system of equations modeling the process of non-equilibrium sorption. Difference approximation of differential problem by the implicit scheme is formulated. The solution of the difference problem is constructed using the sweep method. Based on the numerical results we can conclude the following: when the relaxation time decreases to 0, then the solution of non-equilibrium problem tends with increasing time to solution of the equilibrium problem.

  20. Philicities, Fugalities, and Equilibrium Constants.

    PubMed

    Mayr, Herbert; Ofial, Armin R

    2016-05-17

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

  1. 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.

  2. 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

  3. Determining Equilibrium Position For Acoustical Levitation

    NASA Technical Reports Server (NTRS)

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

    1989-01-01

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

  4. 1-D EQUILIBRIUM DISCRETE DIFFUSION MONTE CARLO

    SciTech Connect

    T. EVANS; ET AL

    2000-08-01

    We present a new hybrid Monte Carlo method for 1-D equilibrium diffusion problems in which the radiation field coexists with matter in local thermodynamic equilibrium. This method, the Equilibrium Discrete Diffusion Monte Carlo (EqDDMC) method, combines Monte Carlo particles with spatially discrete diffusion solutions. We verify the EqDDMC method with computational results from three slab problems. The EqDDMC method represents an incremental step toward applying this hybrid methodology to non-equilibrium diffusion, where it could be simultaneously coupled to Monte Carlo transport.

  5. Passive equilibrium studies on ZT-P

    SciTech Connect

    Pickrell, M.M.; Reass, W.A.

    1987-12-01

    The poloidal field system of ZT-P was modified by the addition of a transformer, which coupled the magnetizing and equilibrium circuits. ZT-P is a small, air core, Reversed Field Pinch, operated at the Los Alamos National Laboratory. It is used as test bed for the much larger ZT-H, RFP experiment, now under construction at LANL. Planned experiments include size scaling measurements and determining the effect of low time constant measurements and determining the effect of low time constant shell operation. ZT-P has had an entirely passive equilibrium system, which did not provide a well centered equilibrium, although a tolerable equilibrium was realized by removing half of the equilibrium coil set. The transformer was added to the poloidal field system to adjust the equilibrium current for a centered plasma, while using the entire coil set. It also had the effect of reducing the dependence of the equilibrium on the plasma resistance. Stable, well centered discharges were achieved over a broad range of plasma currents. The improved equilibrium also lowered the loop voltage and extended the discharge lifetime. These experiments also investigated the unique problems of equilibrium systems on air core RFP devices. 26 refs., 6 figs.

  6. EASI - EQUILIBRIUM AIR SHOCK INTERFERENCE

    NASA Technical Reports Server (NTRS)

    Glass, C. E.

    1994-01-01

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

  7. Equilibrium coexistence of three amphiboles

    USGS Publications Warehouse

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

    1969-01-01

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

  8. Vadose zone isobaric well

    DOEpatents

    Hubbell, Joel M.; Sisson, James B.

    2001-01-01

    A deep tensiometer is configured with an outer guide tube having a vented interval along a perforate section at its lower end, which is isolated from atmospheric pressure at or above grade. A transducer having a monitoring port and a reference port is located within a coaxial inner guide tube. The reference port of the transducer is open to the vented interval of the outer guide tube, which has the same gas pressure as in the sediment surrounding the tensiometer. The reference side of the pressure transducer is thus isolated from the effects of atmospheric pressure changes and relative to pressure changes in the material surrounding the tensiometer measurement location and so it is automatically compensated for such pressure changes.

  9. Ringed Accretion Disks: Equilibrium Configurations

    NASA Astrophysics Data System (ADS)

    Pugliese, D.; Stuchlík, Z.

    2015-12-01

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

  10. Simultaneous quantification of protein phosphorylation sites using liquid chromatography-tandem mass spectrometry-based targeted proteomics: a linear algebra approach for isobaric phosphopeptides.

    PubMed

    Xu, Feifei; Yang, Ting; Sheng, Yuan; Zhong, Ting; Yang, Mi; Chen, Yun

    2014-12-01

    As one of the most studied post-translational modifications (PTM), protein phosphorylation plays an essential role in almost all cellular processes. Current methods are able to predict and determine thousands of phosphorylation sites, whereas stoichiometric quantification of these sites is still challenging. Liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS)-based targeted proteomics is emerging as a promising technique for site-specific quantification of protein phosphorylation using proteolytic peptides as surrogates of proteins. However, several issues may limit its application, one of which relates to the phosphopeptides with different phosphorylation sites and the same mass (i.e., isobaric phosphopeptides). While employment of site-specific product ions allows for these isobaric phosphopeptides to be distinguished and quantified, site-specific product ions are often absent or weak in tandem mass spectra. In this study, linear algebra algorithms were employed as an add-on to targeted proteomics to retrieve information on individual phosphopeptides from their common spectra. To achieve this simultaneous quantification, a LC-MS/MS-based targeted proteomics assay was first developed and validated for each phosphopeptide. Given the slope and intercept of calibration curves of phosphopeptides in each transition, linear algebraic equations were developed. Using a series of mock mixtures prepared with varying concentrations of each phosphopeptide, the reliability of the approach to quantify isobaric phosphopeptides containing multiple phosphorylation sites (≥ 2) was discussed. Finally, we applied this approach to determine the phosphorylation stoichiometry of heat shock protein 27 (HSP27) at Ser78 and Ser82 in breast cancer cells and tissue samples. PMID:25403019

  11. Measurement and isobar-model analysis of the doubly differential cross section for the. pi. /sup +/ produced in. pi. /sup -/p. -->. pi. /sup +/. pi. /sup -/n

    SciTech Connect

    Manley, D.M.

    1981-11-01

    The doubly differential cross section d/sup 2/sigma/d..cap omega..dT for ..pi../sup +/ mesons produced in the reaction ..pi../sup -/p ..-->.. ..pi../sup +/..pi../sup -/n was measured at 203, 230, 256, and 358 MeV with a single-arm magnetic spectrometer. A set of five previous measurements at 254, 280, 292, 331, and 356 MeV was reanalyzed with the new measurements. Integrated cross sections were calculated for the combined data set with unprecedented accuracy for this energy range. The chiral-symmetry-breaking parameter was determined to be epsilon = -0.03 +- 0.26 by extrapolating the mean square modulus of the matrix element to threshold and comparing the threshold matrix element with the prediction of soft-pion theory. This value of epsilon is consistent with zero as required by the Weinberg Lagrangian. Measurements at the three highest energies were compared with the results of an isobar-model analysis of bubble-chamber events by an LBL-SLAC collaboration. After allowing for an overall normalization difference, the measurements at 331 and 358 MeV were in excellent agreement with the results of their analysis. The measurement at 292 MeV required variation of the PS11(epsilonN) amplitude, as well as the overall normalization, which could be due to the limited number of bubble-chamber events available for the LBL-SLAC analysis at this energy. A partial-wave analysis of the measurements was also carried out with the VPI isobar model. Within this model, the matrix element contains a background term calculated from a phenomenological ..pi..N Lagrangian that is consistent with the hypotheses of current algebra and PCAC. The reaction was found to be dominated by the initial P11 wave. Production of the ..delta.. isobar from initial D waves was found to be significant at the two highest energies.

  12. Rare evidence for formation of garnet + corundum during isobaric cooling of ultrahigh temperature metapelites: New insights for retrograde P-T trajectory of the Highland Complex, Sri Lanka

    NASA Astrophysics Data System (ADS)

    Dharmapriya, P. L.; Malaviarachchi, Sanjeeva P. K.; Galli, Andrea; Su, Ben-Xun; Subasinghe, N. D.; Dissanayake, C. B.

    2015-04-01

    We report the occurrence of coexisting garnet + corundum in spinel- and corundum-bearing, garnet-sillimanite-biotite-graphite gneiss (pelitic granulites) from the Highland Complex (HC), Sri Lanka. In the investigated pelitic granulites, two domains such as quartz-saturated and quartz-undersaturated are distinguishable. The quartz-saturated domains consist of porphyroblastic garnet, quartz, plagioclase, alkali-feldspar and biotite flakes rimming garnet. The quartz-undersaturated domains are constituted of two generations of garnet (Grt1 and Grt2), sillimanite, plagioclase, alkali-feldspar, corundum, spinel and biotite. Grt1 encloses rare Ti-rich biotite and numerous rutile needles and apatite rods. Grt2 contains rare sillimanite and/or spinel inclusions. Corundum occurs in mutual contact with Grt2, partially embedded at the rim or as an inclusions in Grt2. Thermobarometry on inclusion phases in Grt1 indicates that during the prograde history pelitic granulites attained a P of 10.5-11 kbar at T of ~ 850 °C. Textural observations coupled with both pseudosections calculated in the NCKFMASHTMnO system and Ti-in-Garnet geothermobarometry suggest that peak metamorphism occurred at ultrahigh temperature (UHT) conditions of 950-975 °C and pressures of 9-9.5 kbar. Peak T was followed by a period of isobaric cooling that formed corundum and Grt2 at approx. 930 °C along with exsolution of rutile needles and apatite rods in Grt1. Thermodynamic modelling confirms that corundum appears along an isobaric cooling path at about 920-930 °C and 9-9.5 kbar. Therefore, the investigated granulites provide a rare example of post-peak crystallization of garnet + corundum along a retrograde metamorphic trajectory under UHT conditions. Thus, isobaric cooling at the base of the crust could be regarded as an alternative process to form coexisting garnet + corundum.

  13. Isobar separation of 93Zr and 93Nb at 24 MeV with a new multi-anode ionization chamber

    NASA Astrophysics Data System (ADS)

    Martschini, Martin; Buchriegler, Josef; Collon, Philippe; Kutschera, Walter; Lachner, Johannes; Lu, Wenting; Priller, Alfred; Steier, Peter; Golser, Robin

    2015-10-01

    93Zr with a half-life of 1.6 Ma is produced with high yield in nuclear fission, and thus should be present as a natural or anthropogenic trace isotope in all compartments of the general environment. Sensitive measurements of this isotope would immediately find numerous applications, however, its detection at sufficiently low levels has not yet been achieved. AMS measurements of 93Zr suffer from the interference of the stable isobar 93Nb. At the Vienna Environmental Research Accelerator VERA a new multi-anode ionization chamber was built. It is optimized for isobar separation in the medium mass range and is based on the experience from AMS experiments of 36Cl at our 3-MV tandem accelerator facility. The design provides high flexibility in anode configuration and detector geometry. After validating the excellent energy resolution of the detector with 36S, it was recently used to study iron-nickel and zirconium-niobium-molybdenum isobar separation. To our surprise, the separation of 94Zr (Z = 40) from 94Mo (Z = 42) was found to be much better than that of 58Fe (Z = 26) from 58Ni (Z = 28), despite the significantly larger ΔZ/Z of the latter pair. This clearly contradicts results from SRIM-simulations and suggests that differences in the stopping behavior may unexpectedly favor identification of 93Zr. At 24 MeV particle energy, a 93Nb (Z = 41) suppression factor of 1000 is expected based on a synthetic 93Zr spectrum obtained by interpolation between experimental spectra from the two neighboring stable isotopes 92Zr and 94Zr. Assuming realistic numbers for chemical niobium reduction, a detection level of 93Zr/Zr below 10-9 seems feasible.

  14. Parametric study and characterization of the isobaric thermomechanical transformation fatigue of nickel-rich NiTi SMA actuators

    NASA Astrophysics Data System (ADS)

    Bertacchini, Olivier W.; Schick, Justin; Lagoudas, Dimitris C.

    2009-03-01

    The recent development of various aerospace applications utilizing Ni-rich NiTi Shape memory Alloys (SMAs) as actuators motivated the need to characterize the cyclic response and the transformation fatigue behavior of such alloys. The fatigue life validation and certification of new designs is required in order to be implemented and used in future applications. For that purpose, a custom built fatigue test frame was designed to perform isobaric thermally induced transformation cycles on small dogbones SMA actuators (test gauge cross-section up to: 1.270 x 0.508 mm2). A parametric study on the cyclic response and transformation fatigue behavior of Ni-rich NiTi SMAs led to the optimization of several material/process and test parameters, namely: the applied stress range, the heat treatment, the heat treatment environment and the specimen thickness. However, fatigue testing was performed in a chilled waterless glycol environment maintained at a temperature of 5°C that showed evidence of corrosion-assisted transformation fatigue failure. Therefore, it was necessary to build a fatigue test frame that would employ a dry and inert cooling methodology to get away from any detrimental interactions between the specimens and the cooling medium (corrosion). The selected cooling method was gaseous nitrogen, sprayed into a thermally insulated chamber, maintaining a temperature of -20°C. The design of the gaseous nitrogen cooling was done in such a way that the actuation frequency is similar to the one obtained using the original design (~ 0.1 Hz). For both cooling methods, Joule resistive heating was used to heat the specimens. In addition and motivated by the difference in surface quality resulting from different material processing such as EDM wire cutting and heat treatments, EDM recast layer and oxide layer were removed. The removal was followed by an ultra-fine polish (0.05 μm) that was performed on a subset of the fatigue specimens. Experimental results are presented

  15. A Radio Frequency Quadrupole Instrument for use with Accelerator Mass Spectrometry: Application to Low Kinetic Energy Reactive Isobar Suppression and Gas--Phase Anion Reaction Studies

    NASA Astrophysics Data System (ADS)

    Eliades, John Alexander

    A radio frequency (rf) quadrupole instrument, currently known as an Isobar Separator for Anions (ISA), has been integrated into an Accelerator Mass Spectrometry (AMS) system to facilitate anion--gas reactions before the tandem accelerator. An AMS Cs+ sputter source provided ≥ 15 keV ions that were decelerated in the prototype ISA to < 20 eV for reaction in a single collision cell and re-accelerated for AMS analysis. Reaction based isobar suppression capabilities were assessed for smaller AMS systems and a new technique for gas--phase reaction studies was developed. Isobar suppression of 36S-- and 12C3-- for 36Cl analysis, and YF3-- and ZrF3-- for 90Sr analysis were studied in NO2 with deceleration to ≤ 12 eV. Observed attenuation cross sections, sigma [x 10--15 cm2], were sigma(S-- + NO2) = 6.6, sigma(C3-- + NO2) = 4.2, sigma(YF3-- + NO 2) = 7.6, sigma(ZrF3-- + NO2) = 19. With 8 mTorr NO2, relative attenuations of S-- /Cl-- ˜ 10--6, C 3--/Cl-- ˜ 10--7 , YF3--/SrF3-- ˜ 5 x 10--5 and ZrF3-- /SrF3-- ˜ 4 x 10--6 were observed with Cl-- ˜ 30% and SrF 3-- > 90% transmission. Current isobar attenuation limits with ≤ 1.75 MV accelerator terminal voltage and ppm impurity levels were calculated to be 36S--/Cl-- ˜ 4 x 10--16, 12C3 --/Cl-- ˜ 1.2 x 10--16, 90YF3--/SrF3-- ˜ 10--15 and 90ZrF3 --/SrF3-- ˜ 10--16 . Using 1.75 MV, four 36Cl reference standards in the range 4 x 10--13 ≤ 36Cl/Cl ≤ 4 x 10 --11 were analyzed with 8 mTorr NO2. The measured 36Cl/Cl ratios plotted very well against the accepted values. A sample impurity content S/Cl ≤ 6 x 10--5 was measured and a background level of 36S--/Cl ≤ 9 x 10--15 was determined. Useful currents of a wide variety of anions are produced in AMS sputter sources and molecules can be identified relatively unambiguously by stripping fragments from tandem accelerators. Reactions involving YF3 --, ZrF3--, S-- and SO-- + NO2 in the ISA analyzed by AMS are described, and some interesting reactants are identified.

  16. Evidence for a breakdown of the isobaric multiplet mass equation: A study of the A=35,T=3/2 isospin quartet

    SciTech Connect

    Yazidjian, C.; Beck, D.; Herfurth, F.; Audi, G.; Guenaut, C.; Lunney, D.; Blaum, K.; George, S.; Herlert, A.; Schweikhard, L.; Kellerbauer, A.; Kluge, H.-J.

    2007-08-15

    Mass measurements on radionuclides along the potassium isotope chain have been performed with the ISOLTRAP Penning trap mass spectrometer. For {sup 35}K (T{sub 1/2}=178 ms) to {sup 46}K (T{sub 1/2}=105 s) relative mass uncertainties of 2x10{sup -8} and better have been achieved. The accurate mass determination of {sup 35}K ({delta}m=0.54 keV) has been exploited to test the isobaric multiplet mass equation for the A=35,T=3/2 isospin quartet. The experimental results indicate a deviation from the generally adopted quadratic form.

  17. K-shell ionization probability in elastic proton scattering on /sup 138/Ba through an f/sub 7/2/ isobaric-analog resonance

    SciTech Connect

    Dost, M.; Lorek, R.; Roehl, S.; Seidel, J.; Koenig, W.

    1985-10-01

    The bombarding energy dependence of the K-shell ionization probability P/sub K/ was measured in elastic proton scattering on /sup 138/Ba at energies near the 69-keV-wide f/sub 7/2/ isobaric-analog resonance at 9.965 MeV. The best simultaneous fit to P/sub K/ in the scattering angle intervals 45/sup 0/--80/sup 0/ and 100/sup 0/--135/sup 0/ yields R/sub 0/ = -0.30 +- 0.30 for the tangent of the phase angle of the semiclassical monopole ionization amplitude.

  18. Catalytic hydrogenation process and apparatus with improved vapor liquid separation

    DOEpatents

    Chervenak, Michael C.; Comolli, Alfred G.

    1980-01-01

    A continuous hydrogenation process and apparatus wherein liquids are contacted with hydrogen in an ebullated catalyst reaction zone with the liquids and gas flowing vertically upwardly through that zone into a second zone substantially free of catalyst particles and wherein the liquid and gases are directed against an upwardly inclining surface through which vertical conduits are placed having inlet ends at different levels in the liquid and having outlet ends at different levels above the inclined surface, such that vapor-rich liquid is collected and discharged through conduits terminating at a higher level above the inclined surface than the vapor-poor liquid which is collected and discharged at a level lower than the inclined surface.

  19. Two-Step Vapor/Liquid/Solid Purification

    NASA Technical Reports Server (NTRS)

    Holland, L. R.

    1986-01-01

    Vertical distillation system combines in single operation advantages of multiple zone refining with those of distillation. Developed specifically to load Bridgman-Stockbarger (vertical-solidification) growth ampoules with ultrapure tellurium and cadmium, system, with suitable modifications, serves as material refiner. In first phase of purification process, ampoule heated to drive off absorbed volatiles. Second phase, evaporator heated to drive off volatiles in charge. Third phase, slowly descending heater causes distillation from evaporator to growing crystal in ampoule.

  20. Effect of dimensionality on vapor-liquid phase transition

    SciTech Connect

    Singh, Sudhir Kumar

    2014-04-24

    Dimensionality play significant role on ‘phase transitions’. Fluids in macroscopic confinement (bulk or 3-Dimensional, 3D) do not show significant changes in their phase transition properties with extent of confinement, since the number of molecules away from the surrounding surfaces is astronomically higher than the number of molecules in close proximity of the confining surfaces. In microscopic confinement (quasi 3D to quasi-2D), however, the number of molecules away from the close proximity of the surface is not as high as is the case with macroscopic (3D) confinement. Hence, under the same thermodynamic conditions ‘phase transition’ properties at microscopic confinement may not remain the same as the macroscopic or 3D values. Phase transitions at extremely small scale become very sensitive to the dimensions as well as the surface characteristics of the system. In this work our investigations reveal the effect of dimensionality on the phase transition from 3D to quasi-2D to 2D behavior. We have used grand canonical transition matrix Monte Carlo simulation to understand the vapor–liquid phase transitions from 3D to quasi-2D behavior. Such studies can be helpful in understanding and controlling the fluid film behaviour confined between solid surfaces of few molecular diameters, for example, in lubrication applications.

  1. Equilibrium Tail Distribution Due to Touschek Scattering

    SciTech Connect

    Nash,B.; Krinsky, S.

    2009-05-04

    Single large angle Coulomb scattering is referred to as Touschek scattering. In addition to causing particle loss when the scattered particles are outside the momentum aperture, the process also results in a non-Gaussian tail, which is an equilibrium between the Touschek scattering and radiation damping. Here we present an analytical calculation for this equilibrium distribution.

  2. A Holistic Equilibrium Theory of Organization Development

    ERIC Educational Resources Information Center

    Yang, Baiyin; Zheng, Wei

    2005-01-01

    This paper proposes a holistic equilibrium theory of organizational development (OD). The theory states that there are three driving forces in organizational change and development--rationality, reality, and liberty. OD can be viewed as a planned process of change in an organization so as to establish equilibrium among these three interacting…

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

    ERIC Educational Resources Information Center

    Canagaratna, Sebastian G.

    2008-01-01

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

  4. Equilibrium figures in geodesy and geophysics.

    NASA Astrophysics Data System (ADS)

    Moritz, H.

    There is an enormous literature on geodetic equilibrium figures, but the various works have not always been interrelated, also for linguistic reasons (English, French, German, Italian, Russian). The author attempts to systematize the various approaches and to use the standard second-order theory for a study of the deviation of the actual earth and of the equipotential reference ellipsoid from an equilibrium figure.

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

    ERIC Educational Resources Information Center

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

    2015-01-01

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

  6. Disturbances in equilibrium function after major earthquake

    NASA Astrophysics Data System (ADS)

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

    2012-10-01

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

  7. Probing local equilibrium in nonequilibrium fluids.

    PubMed

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

    2015-08-01

    We use extensive computer simulations to probe local thermodynamic equilibrium (LTE) in a quintessential model fluid, the two-dimensional hard-disks system. We show that macroscopic LTE is a property much stronger than previously anticipated, even in the presence of important finite-size effects, revealing a remarkable bulk-boundary decoupling phenomenon in fluids out of equilibrium. This allows us to measure the fluid's equation of state in simulations far from equilibrium, with an excellent accuracy comparable to the best equilibrium simulations. Subtle corrections to LTE are found in the fluctuations of the total energy which strongly point to the nonlocality of the nonequilibrium potential governing the fluid's macroscopic behavior out of equilibrium. PMID:26382354

  8. How Far from Equilibrium Is Active Matter?

    NASA Astrophysics Data System (ADS)

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

    2016-07-01

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

  9. 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

  10. Model formalism of liquid /sup 3/He-B at equilibrium

    SciTech Connect

    Goldstein, L.; Goldstein, J.C.

    1980-04-01

    The approximate formal treatment of the nuclear spin system of normal liquid /sup 3/He given some time ago is extended to the ordered /sup 3/He phase. The formalism leads to the prediction of normal thermal behavior of /sup 3/He-B at lower pressures and at temperatures approaching its phase-boundary temperatures. In contrast to the disordered normal liquid phase, which is thermally anomalous, the entropy of the /sup 3/He-B decreases on isothermal compression, or its isobaric volume expansion coefficient is positive. The equilibrium thermal behavior of ordered /sup 3/He-B is thus qualitatively different from that of disordered liquid /sup 3/He. Experimental control of these aspects of the liquid /sup 3/He phase transformation is lacking at the present time. Both early and new /sup 3/He-B paramagnetic susceptibility data, extended recently over a wide reduced-temperature range, disclose a fundamental competition between the spontaneous ordering mechanism responsible for the existence of /sup 3/He-B and the specific ordering process imposed upon this phase on application of an external constant and uniform magnetic field. As a consequence, magnetized /sup 3/He-B will be shown to increase its entropy on isothermal magnetization and to cool on adiabatic magnetization. The magnetocaloric effect is, however, only moderate. The competition of the ordering process leads to the delay or possibly even to the suppression of the formation of the ordered phase, a state of affairs foreseen in our earlier work. At low or moderate magnetic field strengths, the zero-field phase-boundary temperatures are shown to shift toward lower temperatures while, simultaneously, the order of the phase change decreases, from second order, in the absence of the field, to first order. Although of model-theoretic character, involving limitations of various types, the rich physical content of /sup 3/He-B at equilibrium clearly emerges in the present work.

  11. Computational Efficiency and Accuracy of the Two Forms of the Rate-Controlled Constrained-Equilibrium Method

    NASA Astrophysics Data System (ADS)

    Hadi, Fatemeh; Sheikhi, Reza

    2015-11-01

    In this study, the Rate-Controlled Constrained-Equilibrium (RCCE) method in constraint potential and constraint forms have been investigated in terms of accuracy and numerical performance. The RCCE originates from the observation that chemical systems evolve based on different time scales, dividing reactions into rate-controlling and fast reactions. Each group of rate-controlling reactions imposes a slowly changing constraint on the allowed states of the system. The fast reactions relax the system to the associated constrained-equilibrium state on a time scale shorter than that of constraints. The two RCCE formulations are equivalent mathematically; however, they involve different numerical procedures and thus show different computational performance. In this work, the RCCE method is applied to study methane oxygen combustion in an adiabatic, isobaric stirred reactor. The RCCE results are compared with those obtained by direct integration of detailed chemical kinetics. Both methods are shown to provide very accurate representation of the kinetics. It is also evidenced that while the constraint form involves less numerical stiffness, the constraint potential implementation results in more overall saving in computation time.

  12. A high-performance multiple-reflection time-of-flight mass spectrometer and isobar separator for the research with exotic nuclei

    NASA Astrophysics Data System (ADS)

    Dickel, T.; Plaß, W. R.; Becker, A.; Czok, U.; Geissel, H.; Haettner, E.; Jesch, C.; Kinsel, W.; Petrick, M.; Scheidenberger, C.; Simon, A.; Yavor, M. I.

    2015-03-01

    A novel multiple-reflection time-of-flight mass spectrometer (MR-TOF-MS) and isobar separator for the research with exotic nuclides at low-energy rare isotope beam facilities has been developed, commissioned and characterized. It can be used (i) as broadband mass spectrometer with medium resolution, (ii) as highly accurate mass spectrometer for direct mass measurements and (iii) as high-resolution mass separator. The device features a worldwide unique combination of performance characteristics: a mass resolving power of 600,000 (FWHM), a mass measurement accuracy of ~10-7, large ion capacities in excess of 106 ions per second, a transmission efficiency of up to 70%, single-ion sensitivity, and cycle frequencies of up to 400 Hz have been achieved. The spatial separation of close-lying isobars with an intensity ratio of 200:1 and a binding energy difference as small as 4 MeV has been demonstrated. The MR-TOF-MS is ideally suited for experiments with rare and very short-lived nuclei at present and future in-flight, ISOL or IGISOL facilities, such as the FRS Ion-Catcher and SHIP/SHIPTRAP at GSI, TITAN at TRIUMF, IGISOL at the University of Jyväskylä and the Low-Energy Branch of the Super-FRS at FAIR.

  13. Custom 4-Plex DiLeu Isobaric Labels Enable Relative Quantification of Urinary Proteins in Men with Lower Urinary Tract Symptoms (LUTS)

    PubMed Central

    Greer, Tyler; Hao, Ling; Nechyporenko, Anatoliy; Lee, Sanghee; Vezina, Chad M.; Ricke, Will A.; Marker, Paul C.; Bjorling, Dale E.; Bushman, Wade; Li, Lingjun

    2015-01-01

    The relative quantification of proteins using liquid chromatography mass spectrometry (LC-MS) has allowed researchers to compile lists of potential disease markers. These complex quantitative workflows often include isobaric labeling of enzymatically-produced peptides to analyze their relative abundances across multiple samples in a single LC-MS run. Recent efforts by our lab have provided scientists with cost-effective alternatives to expensive commercial labels. Although the quantitative performance of these dimethyl leucine (DiLeu) labels has been reported using known ratios of complex protein and peptide standards, their potential in large-scale proteomics studies using a clinically relevant system has never been investigated. Our work rectifies this oversight by implementing 4-plex DiLeu to quantify proteins in the urine of aging human males who suffer from lower urinary tract symptoms (LUTS). Protein abundances in 25 LUTS and 15 control patients were compared, revealing that of the 836 proteins quantified, 50 were found to be differentially expressed (>20% change) and statistically significant (p-value <0.05). Gene ontology (GO) analysis of the differentiated proteins showed that many were involved in inflammatory responses and implicated in fibrosis. While confirmation of individual protein abundance changes would be required to verify protein expression, this study represents the first report using the custom isobaric label, 4-plex DiLeu, to quantify protein abundances in a clinically relevant system. PMID:26267142

  14. Excitation of the Δ(1232) isobar in deuteron charge exchange on hydrogen at 1.6, 1.8, and 2.3 GeV

    NASA Astrophysics Data System (ADS)

    Mchedlishvili, D.; Barsov, S.; Carbonell, J.; Chiladze, D.; Dymov, S.; Dzyuba, A.; Engels, R.; Gebel, R.; Glagolev, V.; Grigoryev, K.; Goslawski, P.; Hartmann, M.; Imambekov, O.; Kacharava, A.; Kamerdzhiev, V.; Keshelashvili, I.; Khoukaz, A.; Komarov, V.; Kulessa, P.; Kulikov, A.; Lehrach, A.; Lomidze, N.; Lorentz, B.; Macharashvili, G.; Maier, R.; Merzliakov, S.; Mielke, M.; Mikirtychyants, M.; Mikirtychyants, S.; Nioradze, M.; Ohm, H.; Papenbrock, M.; Prasuhn, D.; Rathmann, F.; Serdyuk, V.; Seyfarth, H.; Stein, H. J.; Steffens, E.; Stockhorst, H.; Ströher, H.; Tabidze, M.; Trusov, S.; Uzikov, Yu.; Valdau, Yu.; Wilkin, C.

    2013-10-01

    The charge-exchange break-up of polarised deuterons d→p→{pp}sn, where the final {pp}s diproton system has a very low excitation energy and hence is mainly in the S01 state, is a powerful tool to probe the spin-flip terms in the proton-neutron charge-exchange scattering. Recent measurements with the ANKE spectrometer at the COSY storage ring at 1.6, 1.8, and 2.27 GeV have extended these studies into the pion-production regime in order to investigate the mechanism for the excitation of the Δ(1232) isobar in the d→p→{pp}sX reaction. Values of the differential cross section and two deuteron tensor analysing powers, Axx and Ayy, have been extracted as functions of the momentum transfer to the diproton or the invariant mass MX of the unobserved system X. The unpolarised cross section in the high MX region is well described in a model that includes only direct excitation of the Δ isobar through undistorted one pion exchange. However, the cross section is grossly underestimated for low MX, even when Δ excitation in the projectile deuteron is included in the calculation. Furthermore, direct Δ production through one pion exchange only reproduces the angular dependence of the difference between the two tensor analysing powers.

  15. Microstructural Response During Isothermal and Isobaric Loading of a Precipitation-Strengthened Ni-29.7Ti-20Hf High-Temperature Shape Memory Alloy

    NASA Astrophysics Data System (ADS)

    Benafan, O.; Noebe, R. D.; Padula, S. A.; Vaidyanathan, R.

    2012-12-01

    A stable Ni-rich Ni-29.7Ti-20Hf (at. pct) shape memory alloy, with relatively high transformation temperatures, was shown to exhibit promising properties at lower raw material cost when compared to typical NiTi-X (X = Pt, Pd, Au) high-temperature shape memory alloys (HTSMAs). The excellent dimensional stability and high work output for this alloy were attributed to a coherent, nanometer size precipitate phase observed using transmission electron microscopy. To establish an understanding of the role of these precipitates on the microstructure and ensuing stability of the NiTiHf alloy, a detailed study of the micromechanical and microstructural behaviors was performed. In-situ neutron diffraction at stress and temperature was used to obtain quantitative information on phase-specific internal strain, texture, and phase volume fractions during both isothermal and isobaric testing of the alloy. During isothermal testing, the alloy exhibited low isothermal strains due to limited detwinning, consistent with direct measurements of the bulk texture through neutron diffraction. This limited detwinning was attributed to the pinning of twin and variant boundaries by the dispersion of fine precipitates. During isobaric thermal cycling at 400 MPa, the high work output and near-perfect dimensional stability was attributed to the presence of the precipitates that act as homogeneous sources for the nucleation of martensite throughout the material, while providing resistance to irrecoverable processes such as plastic deformation.

  16. CO2-dominated Atmosphere in Equilibrium with NH3-H2O Ocean: Application to Early Titan and Ocean Planets

    NASA Astrophysics Data System (ADS)

    Marounina, N.; Grasset, O.; Tobie, G.; Carpy, S.

    2015-12-01

    During the accretion of Titan, impact heating may have been sufficient to allow the global melting of water ice (Monteux et al. 2014) and the release of volatile compounds, with CO2 and NH3 as main constituents (Tobie et al. 2012). Thus, on primitive Titan, it is thought that a massive atmosphere was in contact with a global water ocean. Similar configurations may occur on temperate water-rich planets called ocean planets (Léger et al. 2004, Kitzmann et al. 2015).Due to its rather low solubility in liquid water, carbon dioxide is expected to be one of the major components in the atmosphere. The atmospheric amount of CO2 is a key parameter for assessing the thermal evolution of the planetary surface because of its strong greenhouse effect. However, ammonia significantly affects the solubility of CO2 in water and hence the atmosphere-ocean thermo-chemical equilibrium. For primitive Titan, estimating the mass, temperature and composition of the primitive atmosphere is important to determine mechanisms that led to the present-day N2-CH4 dominated atmosphere. Similarly, for ocean planets, the influence of ammonia on the atmospheric abundance in CO2 has consequences for the definition of the habitable zone.To investigate the atmospheric composition of the water-rich worlds for a wide range of initial compositions, we have developed a vapor-liquid equilibrium model of the NH3-CO2-H2O system, where we account for the non-ideal comportment of both vapor and liquid phases and the ion speciation of volatiles dissolved in the aqueous phase. We show that adding NH3 to the CO2-H2O binary system induces an efficient absorption of the CO2 in the liquid phase and thus a lower CO2 partial pressure in the vapor phase. Indeed, the CO2 partial pressure remains low for the CO2/NH3 ratio of liquid concentrations lower than 0.5.Assuming various initial compositions of Titan's global water ocean, we explore the thermal and compositional evolution of a massive primitive atmosphere using

  17. Local Nash Equilibrium in Social Networks

    PubMed Central

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

    2014-01-01

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

  18. A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range Forces.

    PubMed

    Di Pierro, Michele; Elber, Ron; Leimkuhler, Benedict

    2015-12-01

    We present an algorithm termed COMPEL (COnstant Molecular Pressure with Ewald sum for Long range forces) to conduct simulations in the NPT ensemble. The algorithm combines novel features recently proposed in the literature to obtain a highly efficient and accurate numerical integrator. COMPEL exploits the concepts of molecular pressure, rapid stochastic relaxation to equilibrium, exact calculation of the contribution to the pressure of long-range nonbonded forces with Ewald summation, and the use of Trotter expansion to generate a robust, highly stable, symmetric, and accurate algorithm. Explicit implementation in the MOIL program and illustrative numerical examples are discussed. PMID:26616351

  19. Non-equilibrium Transport of Light

    NASA Astrophysics Data System (ADS)

    Wang, Chiao-Hsuan; Taylor, Jacob

    Non-equilibrium Transport of Light The thermalization of light under conditions of parametric coupling to a bath provides a robust chemical potential for light. We study non-equilibrium transport of light using non-equilibrium Green's function approach under the parametric coupling scheme, and explore a potential photonic analogue to the Landauer transport equation. Our results provide understandings of many-body states of photonic matter with chemical potential imbalances. The transport theory of light paves the way for quantum simulation and even practical applications of diode-like circuits using quantum photonic sources in the microwave and optical domain.

  20. The Conceptual Change Approach to Teaching Chemical Equilibrium

    ERIC Educational Resources Information Center

    Canpolat, Nurtac; Pinarbasi, Tacettin; Bayrakceken, Samih; Geban, Omer

    2006-01-01

    This study investigates the effect of a conceptual change approach over traditional instruction on students' understanding of chemical equilibrium concepts (e.g. dynamic nature of equilibrium, definition of equilibrium constant, heterogeneous equilibrium, qualitative interpreting of equilibrium constant, changing the reaction conditions). This…

  1. An Elementary Discussion of Chemical Equilibrium.

    ERIC Educational Resources Information Center

    David, Carl W.

    1988-01-01

    This discussion uses a more difficult reaction as the prototype to derive the standard equation for chemical equilibrium. It can be used by students who can understand and use partial derivatives. (CW)

  2. Spreadsheet Templates for Chemical Equilibrium Calculations.

    ERIC Educational Resources Information Center

    Joshi, Bhairav D.

    1993-01-01

    Describes two general spreadsheet templates to carry out all types of one-equation chemical equilibrium calculations encountered by students in undergraduate chemistry courses. Algorithms, templates, macros, and representative examples are presented to illustrate the approach. (PR)

  3. Stochastic approach to equilibrium and nonequilibrium thermodynamics

    NASA Astrophysics Data System (ADS)

    Tomé, Tânia; de Oliveira, Mário J.

    2015-04-01

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

  4. Equilibrium Reconstruction on the Large Helical Device

    SciTech Connect

    Samuel A. Lazerson, D. Gates, D. Monticello, H. Neilson, N. Pomphrey, A. Reiman S. Sakakibara, and Y. Suzuki

    2012-07-27

    Equilibrium reconstruction is commonly applied to axisymmetric toroidal devices. Recent advances in computational power and equilibrium codes have allowed for reconstructions of three-dimensional fields in stellarators and heliotrons. We present the first reconstructions of finite beta discharges in the Large Helical Device (LHD). The plasma boundary and magnetic axis are constrained by the pressure profile from Thomson scattering. This results in a calculation of plasma beta without a-priori assumptions of the equipartition of energy between species. Saddle loop arrays place additional constraints on the equilibrium. These reconstruction utilize STELLOPT, which calls VMEC. The VMEC equilibrium code assumes good nested flux surfaces. Reconstructed magnetic fields are fed into the PIES code which relaxes this constraint allowing for the examination of the effect of islands and stochastic regions on the magnetic measurements.

  5. Points of Equilibrium in Electrostatic Fields.

    ERIC Educational Resources Information Center

    Rogers, Peter J.

    1979-01-01

    Discusses the electric field line pattern for four equal charges of the same sign placed at the corners of a square. The electric field intensity and the point of equilibrium are interpreted, taking into account three dimensions. (HM)

  6. IEHI: Ionization Equilibrium for Heavy Ions

    NASA Astrophysics Data System (ADS)

    Cranmer, Steven R.

    2015-07-01

    IEHI, written in Fortran, outputs a simple "coronal" ionization equilibrium (i.e., collisional ionization and auto-ionization balanced by radiative and dielectronic recombination) for a plasma at a given electron temperature.

  7. Surface roughness effects on equilibrium temperature.

    NASA Technical Reports Server (NTRS)

    Houchens, A. F.; Hering, R. G.

    1972-01-01

    An analysis is presented for evaluation of equilibrium temperature distribution on radiatively adiabatic, adjoint planes which are uniformly irradiated by a collimated solar flux. The analysis employs a semigrey spectral model. Radiation properties for surface emitted radiation are obtained from the expressions of electromagnetic theory for smooth surfaces. Rough surface properties for solar radiation are given by the Beckmann bidirectional reflectance model. Numerical solutions to the governing equations yield equilibrium temperature distributions for a range of the influencing parameters. Surface roughness has little influence on equilibrium temperature for materials with high values for solar absorptance. However, for low or intermediate values of solar absorptance, roughness effects on the spatial distribution of reflected solar radiation can significantly alter equilibrium temperature particularly at surface elements where radiant interaction is small.

  8. Stochastic approach to equilibrium and nonequilibrium thermodynamics.

    PubMed

    Tomé, Tânia; de Oliveira, Mário J

    2015-04-01

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

  9. Equilibrium fluctuation energy of gyrokinetic plasma

    SciTech Connect

    Krommes, J.A.; Lee, W.W.; Oberman, C.

    1985-11-01

    The thermal equilibrium electric field fluctuation energy of the gyrokinetic model of magnetized plasma is computed, and found to be smaller than the well-known result (k)/8..pi.. = 1/2T/(1 + (klambda/sub D/)/sup 2/) valid for arbitrarily magnetized plasmas. It is shown that, in a certain sense, the equilibrium electric field energy is minimum in the gyrokinetic regime. 13 refs., 2 figs.

  10. The Theory of Variances in Equilibrium Reconstruction

    SciTech Connect

    Zakharov, Leonid E.; Lewandowski, Jerome; Foley, Elizabeth L.; Levinton, Fred M.; Yuh, Howard Y.; Drozdov, Vladimir; McDonald, Darren

    2008-01-14

    The theory of variances of equilibrium reconstruction is presented. It complements existing practices with information regarding what kind of plasma profiles can be reconstructed, how accurately, and what remains beyond the abilities of diagnostic systems. The σ-curves, introduced by the present theory, give a quantitative assessment of quality of effectiveness of diagnostic systems in constraining equilibrium reconstructions. The theory also suggests a method for aligning the accuracy of measurements of different physical nature.

  11. Edge Equilibrium Code (EEC) For Tokamaks

    SciTech Connect

    Li, Xujling

    2014-02-24

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

  12. Theory for non-equilibrium statistical mechanics.

    PubMed

    Attard, Phil

    2006-08-21

    This paper reviews a new theory for non-equilibrium statistical mechanics. This gives the non-equilibrium analogue of the Boltzmann probability distribution, and the generalization of entropy to dynamic states. It is shown that this so-called second entropy is maximized in the steady state, in contrast to the rate of production of the conventional entropy, which is not an extremum. The relationships of the new theory to Onsager's regression hypothesis, Prigogine's minimal entropy production theorem, the Langevin equation, the formula of Green and Kubo, the Kawasaki distribution, and the non-equilibrium fluctuation and work theorems, are discussed. The theory is worked through in full detail for the case of steady heat flow down an imposed temperature gradient. A Monte Carlo algorithm based upon the steady state probability density is summarized, and results for the thermal conductivity of a Lennard-Jones fluid are shown to be in agreement with known values. Also discussed is the generalization to non-equilibrium mechanical work, and to non-equilibrium quantum statistical mechanics. As examples of the new theory two general applications are briefly explored: a non-equilibrium version of the second law of thermodynamics, and the origin and evolution of life. PMID:16883388

  13. Shear thinning and shear dilatancy of liquid n-hexadecane via equilibrium and nonequilibrium molecular dynamics simulations: Temperature, pressure, and density effects

    NASA Astrophysics Data System (ADS)

    Tseng, Huan-Chang; Wu, Jiann-Shing; Chang, Rong-Yeu

    2008-07-01

    Equilibrium and nonequilibrium molecular dynamics (MD) simulations have been performed in both isochoric-isothermal (NVT) and isobaric-isothermal (NPT) ensemble systems. Under steady state shearing conditions, thermodynamic states and rheological properties of liquid n-hexadecane molecules have been studied. Between equilibrium and nonequilibrium states, it is important to understand how shear rates (γ˙) affect the thermodynamic state variables of temperature, pressure, and density. At lower shear rates of γ˙<1×1011s-1, the relationships between the thermodynamic variables at nonequilibrium states closely approximate those at equilibrium states, namely, the liquid is very near its Newtonian fluid regime. Conversely, at extreme shear rates of γ˙>1×1011s-1, specific behavior of shear dilatancy is observed in the variations of nonequilibrium thermodynamic states. Significantly, by analyzing the effects of changes in temperature, pressure, and density on shear flow system, we report a variety of rheological properties including the shear thinning relationship between viscosity and shear rate, zero-shear-rate viscosity, rotational relaxation time, and critical shear rate. In addition, the flow activation energy and the pressure-viscosity coefficient determined through Arrhenius and Barus equations acceptably agree with the related experimental and MD simulation results.

  14. Nuclear structure beyond the neutron drip line: The lowest energy states in 9He via their T = 5/2 isobaric analogs in 9Li

    NASA Astrophysics Data System (ADS)

    Uberseder, E.; Rogachev, G. V.; Goldberg, V. Z.; Koshchiy, E.; Roeder, B. T.; Alcorta, M.; Chubarian, G.; Davids, B.; Fu, C.; Hooker, J.; Jayatissa, H.; Melconian, D.; Tribble, R. E.

    2016-03-01

    The level structure of the very neutron rich and unbound 9He nucleus has been the subject of significant experimental and theoretical study. Many recent works have claimed that the two lowest energy 9He states exist with spins Jπ = 1 /2+ and Jπ = 1 /2- and widths on the order of 100-200 keV. These findings cannot be reconciled with our contemporary understanding of nuclear structure. The present work is the first high-resolution study with low statistical uncertainty of the relevant excitation energy range in the 8He+n system, performed via a search for the T = 5 / 2 isobaric analog states in 9Li populated through 8He+p elastic scattering. The present data show no indication of any narrow structures. Instead, we find evidence for a broad Jπ = 1 /2+ state in 9He located approximately 3 MeV above the neutron decay threshold.

  15. Solvation and Ion Pair Association in Aqueous Metal Sulfates: Interpretation of NDIS raw data by isobaric-isothermal molecular dynamics simulation.

    SciTech Connect

    Chialvo, Ariel A; Simonson, J Michael {Mike}

    2010-01-01

    We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium sulfates at ambient conditions in terms of the relevant radial distributions functions and the corresponding first-order difference of the sulfur-site neutronweighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined of the partial contributions to the neutronweighted distribution functions, to identify the main peaks, and the effect of the contact ion-pair configuration on the resulting H ! S coordination number. Finally, we assessed the extent of the ion-pair formation according to Poirier- DeLap formalism and highlighted the significant increase of the ion-pair association exhibited by these salts with cation charge.

  16. Isobaric-Isothermal Molecular Dynamics Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

    SciTech Connect

    Schmidt, J; VandeVondele, J; Kuo, I W; Sebastiani, D; Siepmann, J I; Hutter, J; Mundy, C J

    2009-03-06

    We present herein a comprehensive density functional theory study toward assessing the accuracy of two popular gradient-corrected exchange correlation functionals on the structure and density of liquid water at near ambient conditions in the isobaric-isothermal ensemble. Our results indicate that both PBE and BLYP functionals under predict the density and over structure the liquid. Adding the dispersion correction due to Grimme(1, 2) improves the predicted densities for both BLYP and PBE in a significant manner. Moreover, the addition of the dispersion correction for BLYP yields an oxygen-oxygen radial distribution function in excellent agreement with experiment. Thus, we conclude that one can obtain a very satisfactory model for water using BLYP and a correction for dispersion.

  17. Nematic-smectic-A phase boundary of ideally oriented Gay-Berne system: local density functional versus isothermal-isobaric Monte Carlo simulation.

    PubMed

    Józefowicz, W; Cholewiak, G; Longa, L

    2005-03-01

    The main focus of the present paper is on studying the nematic-smectic- A phase boundary of an ideally oriented Gay-Berne system. The phase diagram is determined by means of an isothermal-isobaric Monte Carlo simulation. The results are compared with predictions of the local density functional expanded up to second and third order in the one-particle distribution function. It is shown that generally the second-order expansion does not give satisfactory predictions for smectics. Going beyond the leading order yields good quantitative agreement at moderate densities. With increasing density the relative error of the local density functional calculations increases, but usually does not exceed 10% in densities. We conclude that the density functional approach could be competitive to time-consuming simulations in determining phase diagrams of spatially and orientationally ordered liquid crystalline structures. PMID:15903474

  18. Nematic-smectic- A phase boundary of ideally oriented Gay-Berne system: Local density functional versus isothermal-isobaric Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Józefowicz, W.; Cholewiak, G.; Longa, L.

    2005-03-01

    The main focus of the present paper is on studying the nematic-smectic- A phase boundary of an ideally oriented Gay-Berne system. The phase diagram is determined by means of an isothermal-isobaric Monte Carlo simulation. The results are compared with predictions of the local density functional expanded up to second and third order in the one-particle distribution function. It is shown that generally the second-order expansion does not give satisfactory predictions for smectics. Going beyond the leading order yields good quantitative agreement at moderate densities. With increasing density the relative error of the local density functional calculations increases, but usually does not exceed 10% in densities. We conclude that the density functional approach could be competitive to time-consuming simulations in determining phase diagrams of spatially and orientationally ordered liquid crystalline structures.

  19. Formation of garnet + corundum during isobaric cooling at UHT conditions: an example from pelitic granulites of the Highland Complex, Sri Lanka

    NASA Astrophysics Data System (ADS)

    Laksthitha Dharmapriya, Prasanna; Galli, Andrea; Prabath Malaviarachchi, Sanjeeva; Su, Ben-Xun

    2014-05-01

    prograde history. Further heating induced a series of biotite-melting reactions which progressively consumed biotite and quartz from the rock matrix and produced garnet-porphyroblasts and spinel. Textural observations coupled with both pseudosections calculated in the CNKFMASHTMnO system and Ti-in-garnet geothermobarometry suggest that peak metamorphic temperature occurred at UHT conditions of 950-975 0C and pressures of 9-9.5 kbar. Peak T was followed by a period of isobaric cooling responsible for the formation of corundum and Grt2 via the reaction Spl + Sil = Grt2 + Crn at around 930 °C, as well as exsolution of rutile needles and apatite rods from Grt1. Modelling of the mode of spinel, sillimanite, corundum and garnet confirms that along an isobaric cooling path at about 920-930 °C and 9-9.5 kbar corundum appears and spinel contemporaneously disappears. At the same PT conditions, our model predicts a decrease of sillimanite and an increase of garnet content. Further isobaric cooling produced a second generation of biotite at the rim of large Grt1-porphyroblasts at ca. 800 °C. Therefore, the investigated granulites provide a rare but meaningful example where garnet + corundum formed along a retrograde metamorphic trajectory under UHT conditions, forcing to consider isobaric cooling at the base of the crust as an alternative process to explain the formation of coexisting garnet + corundum, especially if the studied rock lacks of cordierite or orthopyroxene.

  20. Isobaric yield ratio difference between the 140 A MeV 58Ni + 9Be and 64Ni +9Be reactions studied by the antisymmetric molecular dynamics model

    NASA Astrophysics Data System (ADS)

    Qiao, C. Y.; Wei, H. L.; Ma, C. W.; Zhang, Y. L.; Wang, S. S.

    2015-07-01

    Background: The isobaric yield ratio difference (IBD) method is found to be sensitive to the density difference of neutron-rich nucleus induced reaction around the Fermi energy. Purpose: An investigation is performed to study the IBD results in the transport model. Methods: The antisymmetric molecular dynamics (AMD) model plus the sequential decay model gemini are adopted to simulate the 140 A MeV 58 ,64Ni +9Be reactions. A relative small coalescence radius Rc= 2.5 fm is used for the phase space at t = 500 fm/c to form the hot fragment. Two limitations on the impact parameter (b 1 =0 -2 fm and b 2 =0 -9 fm) are used to study the effect of central collisions in IBD. Results: The isobaric yield ratios (IYRs) for the large-A fragments are found to be suppressed in the symmetric reaction. The IBD results for fragments with neutron excess I = 0 and 1 are obtained. A small difference is found in the IBDs with the b 1 and b 2 limitations in the AMD simulated reactions. The IBD with b 1 and b 2 are quite similar in the AMD + GEMINI simulated reactions. Conclusions: The IBDs for the I =0 and 1 chains are mainly determined by the central collisions, which reflects the nuclear density in the core region of the reaction system. The increasing part of the IBD distribution is found due to the difference between the densities in the peripheral collisions of the reactions. The sequential decay process influences the IBD results. The AMD + GEMINI simulation can better reproduce the experimental IBDs than the AMD simulation.

  1. Sulfonium Ion Derivatization, Isobaric Stable Isotope Labeling and Data Dependent CID- and ETD-MS/MS for Enhanced Phosphopeptide Quantitation, Identification and Phosphorylation Site Characterization

    NASA Astrophysics Data System (ADS)

    Lu, Yali; Zhou, Xiao; Stemmer, Paul M.; Reid, Gavin E.

    2012-04-01

    An amine specific peptide derivatization strategy involving the use of novel isobaric stable isotope encoded `fixed charge' sulfonium ion reagents, coupled with an analysis strategy employing capillary HPLC, ESI-MS, and automated data dependent ion trap CID-MS/MS, -MS3, and/or ETD-MS/MS, has been developed for the improved quantitative analysis of protein phosphorylation, and for identification and characterization of their site(s) of modification. Derivatization of 50 synthetic phosphopeptides with S, S'-dimethylthiobutanoylhydroxysuccinimide ester iodide (DMBNHS), followed by analysis using capillary HPLC-ESI-MS, yielded an average 2.5-fold increase in ionization efficiencies and a significant increase in the presence and/or abundance of higher charge state precursor ions compared to the non-derivatized phosphopeptides. Notably, 44% of the phosphopeptides (22 of 50) in their underivatized states yielded precursor ions whose maximum charge states corresponded to +2, while only 8% (4 of 50) remained at this maximum charge state following DMBNHS derivatization. Quantitative analysis was achieved by measuring the abundances of the diagnostic product ions corresponding to the neutral losses of `light' (S(CH3)2) and `heavy' (S(CD3)2) dimethylsulfide exclusively formed upon CID-MS/MS of isobaric stable isotope labeled forms of the DMBNHS derivatized phosphopeptides. Under these conditions, the phosphate group stayed intact. Access for a greater number of peptides to provide enhanced phosphopeptide sequence identification and phosphorylation site characterization was achieved via automated data-dependent CID-MS3 or ETD-MS/MS analysis due to the formation of the higher charge state precursor ions. Importantly, improved sequence coverage was observed using ETD-MS/MS following introduction of the sulfonium ion fixed charge, but with no detrimental effects on ETD fragmentation efficiency.

  2. Non-Equilibrium Transitions of Heliospheric plasma

    NASA Astrophysics Data System (ADS)

    Livadiotis, G.; McComas, D. J.

    2011-12-01

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

  3. Planetary cratering 2: Studies of saturation equilibrium

    NASA Astrophysics Data System (ADS)

    Hartmann, William K.; Gaskell, Robert W.

    1997-01-01

    A realistic computer model has been developed to display images of imaginary cratered surfaces, taking into account empirically measured input size distributions of primary and secondary craters, ejecta blanket morphology including feathering with distance, obliteration due to ejecta from outside the imaged area, lighting effects, etc. The model allows us to track surface evolution of morphology as new craters are added. Using the model as well as lunar photos, we have studied the approach to saturation equilibrium (defined as a condition when no further proportionate increase in crater density occurs as input cratering increases). We find that an identifiable saturation equilibrium occurs close to a level previously identified for this state (Hartmann 1984), typically fluctuating around a crater density from about 0.4 to 2 times that level. This result is fairly robust vis-a-vis the range of model parameters we have chosen. Flooding, basin ejecta blankets, and other obliterative effects can introduce structure and oscillations within this range, even after saturation equilibrium is achieved. These findings may constrain or revise certain earlier interpretations of satellite and planet surface evolution and impactor populations which were predicated on the assumed absence of saturation equilibrium. In our fourth experimental run, we found that suppression of "sandblasting" by sub-resolution impacts allows the smallest secondaries to rise above the saturation equilibrium line, a result that might be relevant to a similar situation on Gaspra and perhaps some other asteroids.

  4. IONIZATION EQUILIBRIUM TIMESCALES IN COLLISIONAL PLASMAS

    SciTech Connect

    Smith, Randall K.; Hughes, John P. E-mail: jph@physics.rutgers.ed

    2010-07-20

    Astrophysical shocks or bursts from a photoionizing source can disturb the typical collisional plasma found in galactic interstellar media or the intergalactic medium. The spectrum emitted by this plasma contains diagnostics that have been used to determine the time since the disturbing event, although this determination becomes uncertain as the elements in the plasma return to ionization equilibrium. A general solution for the equilibrium timescale for each element arises from the elegant eigenvector method of solution to the problem of a non-equilibrium plasma described by Masai and Hughes and Helfand. In general, the ionization evolution of an element Z in a constant electron temperature plasma is given by a coupled set of Z + 1 first-order differential equations. However, they can be recast as Z uncoupled first-order differential equations using an eigenvector basis for the system. The solution is then Z separate exponential functions, with the time constants given by the eigenvalues of the rate matrix. The smallest of these eigenvalues gives the scale of the slowest return to equilibrium independent of the initial conditions, while conversely the largest eigenvalue is the scale of the fastest change in the ion population. These results hold for an ionizing plasma, a recombining plasma, or even a plasma with random initial conditions, and will allow users of these diagnostics to determine directly if their best-fit result significantly limits the timescale since a disturbance or is so close to equilibrium as to include an arbitrarily long time.

  5. Torque equilibrium attitude control for Skylab reentry

    NASA Technical Reports Server (NTRS)

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

    1980-01-01

    The method of torque equilibrium attitude control used to control the reentry of Skylab to an altitude below 150 km without the use of thruster fuel once the attitude was established is discussed. The Skylab attitude and pointing control system, which included rate gyros, sun sensors, star tracker, the Apollo telescope mount digital computer, control moment gyros and cold-gas attitude thrusters, is presented. The 12 torque equilibrium attitudes found at which aerodynamic, gravity gradient and gyroscopic torques would balance are indicated, and the three of those at which the solar power supply would be adequate for attitude control are illustrated. The equilibrium seeking method employed is then examined, and the operation and performance of the torque equilibrium attitude control system during the three weeks prior to Skylab reentry are discussed. It is concluded that the torque equilibrium attitude control method developed for Skylab was successful in performing its assigned mission, and will be valuable for the design of future, low-altitude spacecraft or tethered vehicles.

  6. Magnetospheric equilibrium configurations and slow adiabatic convection

    NASA Technical Reports Server (NTRS)

    Voigt, Gerd-Hannes

    1986-01-01

    This review paper demonstrates how the magnetohydrostatic equilibrium (MHE) theory can be used to describe the large-scale magnetic field configuration of the magnetosphere and its time evolution under the influence of magnetospheric convection. The equilibrium problem is reviewed, and levels of B-field modelling are examined for vacuum models, quasi-static equilibrium models, and MHD models. Results from two-dimensional MHE theory as they apply to the Grad-Shafranov equation, linear equilibria, the asymptotic theory, magnetospheric convection and the substorm mechanism, and plasma anisotropies are addressed. Results from three-dimensional MHE theory are considered as they apply to an intermediate analytical magnetospheric model, magnetotail configurations, and magnetopause boundary conditions and the influence of the IMF.

  7. Equilibrium versus disequilibrium of barchan dunes

    NASA Astrophysics Data System (ADS)

    El belrhiti, Hicham; Douady, Stéphane

    2011-02-01

    Barchans are crescentic dunes which occur in mainly mono-directional winds. Shape, aspect ratios and velocities of these dunes have been studied as if they were in equilibrium. However, following a study of the shape and migration of 11 barchans of different sizes for 18 months in the field on Moroccan Atlantic Sahara, we show that they only appear to be in a stationary state if studied over a long timeframe (at the scale of the year or several years), but are never in equilibrium at the scale of weeks or months. Rather, they are always 'trying' to reach a possible equilibrium state but never have enough time to accomplish this. This may be the main reason for the large variation observed in previous measurements, and justifies some caution in what can be deduced from them.

  8. Non-equilibrium quantum heat machines

    NASA Astrophysics Data System (ADS)

    Alicki, Robert; Gelbwaser-Klimovsky, David

    2015-11-01

    Standard heat machines (engine, heat pump, refrigerator) are composed of a system (working fluid) coupled to at least two equilibrium baths at different temperatures and periodically driven by an external device (piston or rotor) sometimes called the work reservoir. The aim of this paper is to go beyond this scheme by considering environments which are stationary but cannot be decomposed into a few baths at thermal equilibrium. Such situations are important, for example in solar cells, chemical machines in biology, various realizations of laser cooling or nanoscopic machines driven by laser radiation. We classify non-equilibrium baths depending on their thermodynamic behavior and show that the efficiency of heat machines powered by them is limited by the generalized Carnot bound.

  9. MCNP modelling of the PBMR equilibrium core

    SciTech Connect

    Albornoz, F.; Korochinsky, S.

    2006-07-01

    A complete MCNP model of the PBMR equilibrium core is presented, which accounts for the same fuel regions defined in the PBMR core management code, as well as for complete fuel and reflector temperature distributions. This comprehensive 3D model is the means to calculate and characterize the neutron and photon boundary sources of the equilibrium core, and is also used to support some specific core neutronic studies needing detailed geometry modelling. Due to the geometrical modelling approach followed, an unrealistic partial cutting of fuel kernels and pebbles is introduced in the model. The variations introduced by this partial cutting both on the packing fraction and on the uranium load of the modelled core and its corresponding effect on core reactivity and flux levels, have been investigated and quantified. A complete set of high-temperature cross-section data was applied to the calculation of the PBMR equilibrium core, and its effect on the calculated core reactivity is also reported. (authors)

  10. Analytic prediction of airplane equilibrium spin characteristics

    NASA Technical Reports Server (NTRS)

    Adams, W. M., Jr.

    1972-01-01

    The nonlinear equations of motion are solved algebraically for conditions for which an airplane is in an equilibrium spin. Constrained minimization techniques are employed in obtaining the solution. Linear characteristics of the airplane about the equilibrium points are also presented and their significance in identifying the stability characteristics of the equilibrium points is discussed. Computer time requirements are small making the method appear potentially applicable in airplane design. Results are obtained for several configurations and are compared with other analytic-numerical methods employed in spin prediction. Correlation with experimental results is discussed for one configuration for which a rather extensive data base was available. A need is indicated for higher Reynolds number data taken under conditions which more accurately simulate a spin.

  11. Extragradient methods for searching for equilibrium points in the parametric problem of equilibrium programming

    NASA Astrophysics Data System (ADS)

    Artem'eva, L. A.

    2014-12-01

    The parametric problem of equilibrium programming is examined. The mathematical programming problem, the search for a saddle-point, the multicriteria search for a Pareto point, etc. are particular cases of this parametric problem. The primal and dual variants of the extragradient method are proposed as a tool for searching for equilibrium points. The convergence of both variants is analyzed.

  12. Putting A Human Face on Equilibrium

    NASA Astrophysics Data System (ADS)

    Glickstein, Neil

    2005-03-01

    A short biography of chemist Fritz Haber is used to personalize the abstract concepts of equilibrium chemistry for high school students in an introductory course. In addition to giving the Haber Bosch process an historic, an economic, and a scientific background the reading and subsequent discussion allows students for whom the human perspective is of paramount importance a chance to investigate the irony of balance or equilibrium in Haber's life story. Since the inclusion of the Haber biography, performance in the laboratory and on examinations for those students who are usually only partially engaged has dramatically improved.

  13. Isodynamic axisymmetric equilibrium near the magnetic axis

    SciTech Connect

    Arsenin, V. V.

    2013-08-15

    Plasma equilibrium near the magnetic axis of an axisymmetric toroidal magnetic confinement system is described in orthogonal flux coordinates. For the case of a constant current density in the vicinity of the axis and magnetic surfaces with nearly circular cross sections, expressions for the poloidal and toroidal magnetic field components are obtained in these coordinates by using expansion in the reciprocal of the aspect ratio. These expressions allow one to easily derive relationships between quantities in an isodynamic equilibrium, in which the absolute value of the magnetic field is constant along the magnetic surface (Palumbo’s configuration)

  14. Equilibrium stellar systems with genetic algorithms

    NASA Astrophysics Data System (ADS)

    Gularte, E.; Carpintero, D. D.

    In 1979, M Schwarzschild showed that it is possible to build an equilibrium triaxial stellar system. However, the linear programmation used to that goal was not able to determine the uniqueness of the solution, nor even if that solution was the optimum one. Genetic algorithms are ideal tools to find a solution to this problem. In this work, we use a genetic algorithm to reproduce an equilibrium spherical stellar system from a suitable set of predefined orbits, obtaining the best solution attainable with the provided set. FULL TEXT IN SPANISH

  15. Algorithm For Hypersonic Flow In Chemical Equilibrium

    NASA Technical Reports Server (NTRS)

    Palmer, Grant

    1989-01-01

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

  16. Computing Properties Of Chemical Mixtures At Equilibrium

    NASA Technical Reports Server (NTRS)

    Mcbride, B. J.; Gordon, S.

    1995-01-01

    Scientists and engineers need data on chemical equilibrium compositions to calculate theoretical 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 is general program that calculates chemical equilibrium compositions and properties of mixtures for any chemical system for which thermodynamic data are available. Includes thermodynamic data for more than 1,300 gaseous and condensed species and thermal-transport data for 151 gases. Written in FORTRAN 77.

  17. Far-from-equilibrium kinetic processes

    NASA Astrophysics Data System (ADS)

    Rubí, J. Miguel; Pérez-Madrid, Agustin

    2015-12-01

    We analyze the kinetics of activated processes that take place under far-from-equilibrium conditions, when the system is subjected to external driving forces or gradients or at high values of affinities. We use mesoscopic non-equilibrium thermodynamics to show that when a force is applied, the reaction rate depends on the force. In the case of a chemical reaction at high affinity values, the reaction rate is no longer constant but depends on affinity, which implies that the law of mass action is no longer valid. This result is in good agreement with the kinetic theory of reacting gases, which uses a Chapman-Enskog expansion of the probability distribution.

  18. Dynamically defined measures and equilibrium states

    NASA Astrophysics Data System (ADS)

    Werner, Ivan

    2011-12-01

    A technique of dynamically defined measures is developed and its relation to the theory of equilibrium states is shown. The technique uses Carathéodory's method and the outer measure introduced in a previous work by I. Werner [Math. Proc. Camb. Phil. Soc. 140(2), 333-347 (2006), 10.1017/S0305004105009072]. As an application, equilibrium states for contractive Markov systems [I. Werner, J. London Math. Soc. 71(1), 236-258 (2005), 10.1112/S0024610704006088] are obtained.

  19. Isodynamic axisymmetric equilibrium near the magnetic axis

    NASA Astrophysics Data System (ADS)

    Arsenin, V. V.

    2013-08-01

    Plasma equilibrium near the magnetic axis of an axisymmetric toroidal magnetic confinement system is described in orthogonal flux coordinates. For the case of a constant current density in the vicinity of the axis and magnetic surfaces with nearly circular cross sections, expressions for the poloidal and toroidal magnetic field components are obtained in these coordinates by using expansion in the reciprocal of the aspect ratio. These expressions allow one to easily derive relationships between quantities in an isodynamic equilibrium, in which the absolute value of the magnetic field is constant along the magnetic surface (Palumbo's configuration).

  20. Pions in and out of equilibrium

    SciTech Connect

    Gavin, S.

    1991-12-01

    Can final state scattering wrestle the secondaries in nucleus-nucleus collisions into a fluid state near local thermal equilibrium What do the pion p{sub T} spectra measured in pp, pA and SPS light ion experiments already tell us about the approach to equilibrium To begin to address these questions, we must face the nonequilibrium nature of hadronic evolution in the late stages of these collisions. I will outline efforts to apply transport theory to the nonequilibrium pion fluid at midrapidity focusing on two phenomena: partial thermalization and pion conservation.

  1. Pions in and out of equilibrium

    SciTech Connect

    Gavin, S.

    1991-12-01

    Can final state scattering wrestle the secondaries in nucleus-nucleus collisions into a fluid state near local thermal equilibrium? What do the pion p{sub T} spectra measured in pp, pA and SPS light ion experiments already tell us about the approach to equilibrium? To begin to address these questions, we must face the nonequilibrium nature of hadronic evolution in the late stages of these collisions. I will outline efforts to apply transport theory to the nonequilibrium pion fluid at midrapidity focusing on two phenomena: partial thermalization and pion conservation.

  2. 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.

  3. Punctuated equilibrium in an evolving bacterial population

    NASA Astrophysics Data System (ADS)

    Chaudhuri, Indranath; Bose, Indrani

    1999-08-01

    Recently, Lenski et al. have carried out an experiment on bacterial evolution. Their findings support the theory of punctuated equilibrium in biological evolution. We show that the M=2 Bak-Sneppen model can explain some of the experimental results in a qualitative manner.

  4. Payload specialists Patrick Baudry conducts equilibrium experiments

    NASA Technical Reports Server (NTRS)

    1985-01-01

    Payload specialists Patrick Baudry participates in an experiment involving equilibrium and vertigo. He is anchored to the orbiter floor by foot restraints and is wearing a device over his eyes to measure angular head movement and up and down eye movement.

  5. Equilibrium thermodynamics in modified gravitational theories

    NASA Astrophysics Data System (ADS)

    Bamba, Kazuharu; Geng, Chao-Qiang; Tsujikawa, Shinji

    2010-04-01

    We show that it is possible to obtain a picture of equilibrium thermodynamics on the apparent horizon in the expanding cosmological background for a wide class of modified gravity theories with the Lagrangian density f(R,ϕ,X), where R is the Ricci scalar and X is the kinetic energy of a scalar field ϕ. This comes from a suitable definition of an energy-momentum tensor of the “dark” component that respects to a local energy conservation in the Jordan frame. In this framework the horizon entropy S corresponding to equilibrium thermodynamics is equal to a quarter of the horizon area A in units of gravitational constant G, as in Einstein gravity. For a flat cosmological background with a decreasing Hubble parameter, S globally increases with time, as it happens for viable f(R) inflation and dark energy models. We also show that the equilibrium description in terms of the horizon entropy S is convenient because it takes into account the contribution of both the horizon entropy S' in non-equilibrium thermodynamics and an entropy production term.

  6. Calculating Shocks In Flows At Chemical Equilibrium

    NASA Technical Reports Server (NTRS)

    Eberhardt, Scott; Palmer, Grant

    1988-01-01

    Boundary conditions prove critical. Conference paper describes algorithm for calculation of shocks in hypersonic flows of gases at chemical equilibrium. Although algorithm represents intermediate stage in development of reliable, accurate computer code for two-dimensional flow, research leading up to it contributes to understanding of what is needed to complete task.

  7. Teaching Chemical Equilibrium with the Jigsaw Technique

    ERIC Educational Resources Information Center

    Doymus, Kemal

    2008-01-01

    This study investigates the effect of cooperative learning (jigsaw) versus individual learning methods on students' understanding of chemical equilibrium in a first-year general chemistry course. This study was carried out in two different classes in the department of primary science education during the 2005-2006 academic year. One of the classes…

  8. A Progression of Static Equilibrium Laboratory Exercises

    ERIC Educational Resources Information Center

    Kutzner, Mickey; Kutzner, Andrew

    2013-01-01

    Although simple architectural structures like bridges, catwalks, cantilevers, and Stonehenge have been integral in human societies for millennia, as have levers and other simple tools, modern students of introductory physics continue to grapple with Newton's conditions for static equilibrium. As formulated in typical introductory physics…

  9. Equilibrium rotation in field-reversed configurations

    SciTech Connect

    Steinhauer, Loren

    2008-01-15

    The turbulence that drives anomalous transport in field-reversed configurations (FRCs) is believed to break the otherwise closed magnetic surfaces inside the separatrix. This places electrons in the core of the plasma in electrical contact with those in the periphery. This effect was proposed and investigated in the context of spheromaks [D. D. Ryutov, Phys. Plasmas 14, 022506 (2007)]. The opening up of internal magnetic field lines serves to regulate the electrostatic potential in the interior of the plasma, and in turn drives ion rotation. In effect, 'end-shorting', a well-known phenomenon in the FRC scrape-off layer, also extends into the plasma interior. For conditions relevant to experiments, the ion rotation can be expressed in terms of equilibrium properties (density and temperature gradients) and as such is the 'equilibrium' rotation. This theory is incomplete in that it neglects evolving, transport-related effects that modify the equilibrium and, indirectly, the rotation rate. Consequently, the equilibrium rotation theory is only partially successful in predicting experimental results: although it predicts the average rotation well, the estimated degree of rotational shear seems unlikely, especially at late times in the plasma lifetime.

  10. Equilibrium free energies from nonequilibrium processes

    SciTech Connect

    Jarzynski, C.

    1997-10-29

    A recent result, relating the (irreversible) work performed on a system during a non quasistatic process, to the Helmholtz free energy difference between two equilibrium states of the system, is discussed. A proof of this result is given for the special case when the evolution of the system in question is modeled by a Langevin equation in configuration space.

  11. Conditions for the Existence of Market Equilibrium.

    ERIC Educational Resources Information Center

    Bryant, William D. A.

    1997-01-01

    Maintains that most graduate-level economics textbooks rarely mention the need for consumers to be above their minimum wealth position as a condition for market equilibrium. Argues that this omission leaves students with a mistaken sense about the range of circumstances under which market equilibria can exist. (MJP)

  12. General Equilibrium Models: Improving the Microeconomics Classroom

    ERIC Educational Resources Information Center

    Nicholson, Walter; Westhoff, Frank

    2009-01-01

    General equilibrium models now play important roles in many fields of economics including tax policy, environmental regulation, international trade, and economic development. The intermediate microeconomics classroom has not kept pace with these trends, however. Microeconomics textbooks primarily focus on the insights that can be drawn from the…

  13. The 'Schwarzschild-Kerr' Equilibrium Configurations

    SciTech Connect

    Manko, V. S.; Ruiz, E.

    2010-12-07

    We discuss the possibility of equilibrium between a Schwarzschild black hole possessing zero intrinsic angular momentum and a hyperextreme Kerr source. The balance occurs due to frame-dragging exerted by the latter source on the black-hole constituent, thus giving rise to a non-zero horizon's angular velocity parallel to the angular momentum of the Kerr object.

  14. Generalized convective quasi-equilibrium principle

    NASA Astrophysics Data System (ADS)

    Yano, Jun-Ichi; Plant, Robert S.

    2016-03-01

    A generalization of Arakawa and Schubert's convective quasi-equilibrium principle is presented for a closure formulation of mass-flux convection parameterization. The original principle is based on the budget of the cloud work function. This principle is generalized by considering the budget for a vertical integral of an arbitrary convection-related quantity. The closure formulation includes Arakawa and Schubert's quasi-equilibrium, as well as both CAPE and moisture closures as special cases. The formulation also includes new possibilities for considering vertical integrals that are dependent on convective-scale variables, such as the moisture within convection. The generalized convective quasi-equilibrium is defined by a balance between large-scale forcing and convective response for a given vertically-integrated quantity. The latter takes the form of a convolution of a kernel matrix and a mass-flux spectrum, as in the original convective quasi-equilibrium. The kernel reduces to a scalar when either a bulk formulation is adopted, or only large-scale variables are considered within the vertical integral. Various physical implications of the generalized closure are discussed. These include the possibility that precipitation might be considered as a potentially-significant contribution to the large-scale forcing. Two dicta are proposed as guiding physical principles for the specifying a suitable vertically-integrated quantity.

  15. Spontaneity and Equilibrium II: Multireaction Systems

    ERIC Educational Resources Information Center

    Raff, Lionel M.

    2014-01-01

    The thermodynamic criteria for spontaneity and equilibrium in multireaction systems are developed and discussed. When N reactions are occurring simultaneously, it is shown that G and A will depend upon N independent reaction coordinates, ?a (a = 1,2, ..., N), in addition to T and p for G or T and V for A. The general criteria for spontaneity and…

  16. Assessing Students' Conceptual Understanding of Solubility Equilibrium.

    ERIC Educational Resources Information Center

    Raviolo, Andres

    2001-01-01

    Presents a problem on solubility equilibrium which involves macroscopic, microscopic, and symbolic levels of representation as a resource for the evaluation of students, and allows for assessment as to whether students have acquired an adequate conceptual understanding of the phenomenon. Also diagnoses difficulties with regard to previous…

  17. Competitive Equilibrium and Classroom Pit Markets.

    ERIC Educational Resources Information Center

    Ruffle, Bradley J.

    2003-01-01

    Describes a pit-market experiment using the work of Charles A. Holt to illustrate to students the real world relevance of the competitive equilibrium concept. Explains how to set up and conduct a pit-market experiment, discusses features of the data, and provides accompanying materials. (JEH)

  18. Chemical Equilibrium Composition of Aqueous Systems

    Energy Science and Technology Software Center (ESTSC)

    1996-12-30

    MINEQL is a subroutine package to calculate equilibrium composition of an aqueous system, accounting for mass transfer. MINEQL-EIR contains an additional base on enthalpy and heat capacity data and has the option to do calculations at temperatures different from 25 degrees C.

  19. Effective equilibrium theory of nonequilibrium quantum transport

    NASA Astrophysics Data System (ADS)

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

    2011-12-01

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

  20. Equilibrium Molecular Thermodynamics from Kirkwood Sampling

    PubMed Central

    2015-01-01

    We present two methods for barrierless equilibrium sampling of molecular systems based on the recently proposed Kirkwood method (J. Chem. Phys.2009, 130, 134102). Kirkwood sampling employs low-order correlations among internal coordinates of a molecule for random (or non-Markovian) sampling of the high dimensional conformational space. This is a geometrical sampling method independent of the potential energy surface. The first method is a variant of biased Monte Carlo, where Kirkwood sampling is used for generating trial Monte Carlo moves. Using this method, equilibrium distributions corresponding to different temperatures and potential energy functions can be generated from a given set of low-order correlations. Since Kirkwood samples are generated independently, this method is ideally suited for massively parallel distributed computing. The second approach is a variant of reservoir replica exchange, where Kirkwood sampling is used to construct a reservoir of conformations, which exchanges conformations with the replicas performing equilibrium sampling corresponding to different thermodynamic states. Coupling with the Kirkwood reservoir enhances sampling by facilitating global jumps in the conformational space. The efficiency of both methods depends on the overlap of the Kirkwood distribution with the target equilibrium distribution. We present proof-of-concept results for a model nine-atom linear molecule and alanine dipeptide. PMID:25915525

  1. Exploring Chemical Equilibrium in Hot Jovians

    NASA Astrophysics Data System (ADS)

    Blumenthal, Sarah; Harrington, Joseph; Mandell, Avi; Hébrard, Eric; Venot, Olivia; Cubillos, Patricio; Blecic, Jasmina; Challener, Ryan

    2016-01-01

    It has been established that equilibrium chemistry is usually achieved deep in the atmosphere of hot Jovians where timescales are short (Line and Yung 2013). Thus, equilibrium chemistry has been used as a starting point (setting initial conditions) for evaluating disequilibrium processes. We explore parameters of setting these initial conditions including departures from solar metallicity, the number of species allowed in a system, the types of species allowed in a system, and different thermodynamic libraries in an attempt to create a standard for evaluating equilibrium chemistry. NASA's open source code Chemical Equilibrium and Applications (CEA) is used to calculate model planet abundances by varying the metallicity, in the pressure regime 0.1 to 1 bar. These results are compared to a variety of exoplanets(Teq between 600 and 2100K) qualitatively by color maps of the dayside with different temperature redistributions. Additionally, CEA (with an up-dated thermodynamic library) is compared with the thermochemical model presented in Venotet al. (2012) for HD 209458b and HD 189733b. This same analysis is then applied to the cooler planet HD 97658b. Spectra are generated and we compare both models' outputs using the open source codetransit (https://github.com/exosports/transit) using the opacities of 15 molecules. We make the updated CEA thermodyanamic library and supporting Python scripts to do the CEA analyses available open source. Thiswork was supported by NASA Planetary Atmospheres grant NNX12AI69G.

  2. Exploring Equilibrium Chemistry for Hot Exoplanets

    NASA Astrophysics Data System (ADS)

    Blumenthal, Sarah; Harrington, Joseph; Mandell, Avi; Hébrard, Eric; Venot, Olivia; Cubillos, Patricio; Challener, Ryan

    2015-11-01

    It has been established that equilibrium chemistry is usually achieved deep in the atmosphere of hot Jovians where timescales are short (Line and Young 2013). Thus, equilibrium chemistry has been used as a starting point (setting initial conditions) for evaluating disequilibrium processes. We explore parameters of setting these initial conditions including departures from solar metallicity, the number of species allowed in a system, the types of species allowed in a system, and different thermodynamic libraries in an attempt to create a standard for evaluating equilibrium chemistry. NASA's open source code Chemical Equilibrium and Applications (CEA) is used to calculate model planet abundances by varying the metallicity, in the pressure regime of 0.1 to 1 bar. These results are compared to a variety of exoplanets (Teq between 600 and 2100K) qualitatively by color maps of the dayside with different temperature redistributions. Additionally, CEA (with an updated thermodynamic library) is validated with the thermochemical model presented in Venot et al. (2012) for HD 209458b and HD 189733b. This same analysis has then been extended to the cooler planet HD 97658b. Spectra are generated from both models’ abundances using the open source code transit (https://github.com/exosports/transit) using the opacities of 15 molecules. We make the updated CEA thermodyanamic library and supporting Python scripts to do the CEA analyses available open source. This work was supported by NASA Planetary Atmospheres grant NNX12AI69G.

  3. Equilibrium and off-equilibrium trap-size scaling in one-dimensional ultracold bosonic gases

    SciTech Connect

    Campostrini, Massimo; Vicari, Ettore

    2010-12-15

    We study some aspects of equilibrium and off-equilibrium quantum dynamics of dilute bosonic gases in the presence of a trapping potential. We consider systems with a fixed number of particles and study their scaling behavior with increasing the trap size. We focus on one-dimensional bosonic systems, such as gases described by the Lieb-Liniger model and its Tonks-Girardeau limit of impenetrable bosons, and gases constrained in optical lattices as described by the Bose-Hubbard model. We study their quantum (zero-temperature) behavior at equilibrium and off equilibrium during the unitary time evolution arising from changes of the trapping potential, which may be instantaneous or described by a power-law time dependence, starting from the equilibrium ground state for an initial trap size. Renormalization-group scaling arguments and analytical and numerical calculations show that the trap-size dependence of the equilibrium and off-equilibrium dynamics can be cast in the form of a trap-size scaling in the low-density regime, characterized by universal power laws of the trap size, in dilute gases with repulsive contact interactions and lattice systems described by the Bose-Hubbard model. The scaling functions corresponding to several physically interesting observables are computed. Our results are of experimental relevance for systems of cold atomic gases trapped by tunable confining potentials.

  4. Equilibrium gas flow computations. I - Accurate and efficient calculation of equilibrium gas properties

    NASA Technical Reports Server (NTRS)

    Liu, Yen; Vinokur, Marcel

    1989-01-01

    This paper treats the accurate and efficient calculation of thermodynamic properties of arbitrary gas mixtures for equilibrium flow computations. New improvements in the Stupochenko-Jaffe model for the calculation of thermodynamic properties of diatomic molecules are presented. A unified formulation of equilibrium calculations for gas mixtures in terms of irreversible entropy is given. Using a highly accurate thermo-chemical data base, a new, efficient and vectorizable search algorithm is used to construct piecewise interpolation procedures with generate accurate thermodynamic variable and their derivatives required by modern computational algorithms. Results are presented for equilibrium air, and compared with those given by the Srinivasan program.

  5. Isobaric heating and cooling path of the lower crust of a Variscan exotic unit: evidences from P -T estimates in NW Iberian metapelitic granulites

    NASA Astrophysics Data System (ADS)

    Alampi, A.; Gomez Barreiro, J.; Alvarez Valero, A.; Castiñeiras, P.

    2012-12-01

    Allochthonous complexes (AC) in NW Iberia consist of a pile of exotic units characterized by distinct tectonothermal evolution and lithological association, and separated from each other by tectonic contacts, either thrust or extensional detachments. In the Órdenes AC, three groups of units are recognized from bottom to top in the pile: Basal, Ophiolitic and Upper units. Upper units comprise an ensemble of arc-related rocks with a lower section that underwent a high-P and high-T (HP-HT) evolution, and an upper section with an intermediate - pressure (IP) evolution. Extensional detachments have been commonly identifying at the boundary between HP-HT and IP Upper units, like the Fornás and Corredoiras detachments. Pelitic granulites from one IP upper unit, the O Pino unit, have been investigated. Petrologic studies reveal an isobaric tectono-metamorphic crustal evolution throughout a multidisciplinary integration of: (i) detailed microstructural analysis; (ii) EMP mineral chemistry; (iii) mass-balance of the key and representative chemical reactions observed in the microstructures and subsequent interpretation of the reaction sequence; (iv) P-T estimates and paths from phase diagram modeling. Results in the NCKFMASHT system describe an isobaric (c. 7 kbar) continuous heating (and later cooling) evolution ranging from c. 620 to 680 C crossing into the melt-bearing stability fields. These achieved anatectic conditions are evidenced by the presence of both leucosomes (quartz, plagioclase and muscovite) and glass inclusions, mainly in local garnet cores through the dehydration/melting reactions of muscovite first and biotite later. Chemically distinct generations of garnet and plagioclase are evident and stoichiometrically balance each other in continuous reactions. They are consistent with the observations of both a garnet overgrowth and large patches of plagioclase which host euhedral, smaller garnets. In the cooling episode, the newly-grown garnet reacted with melt

  6. Non-spin-flip ( 3He, t) charge-exchange and isobaric analog states of actinide nuclei studied at θ = 0°, E( 3He) = 76 MeV and 200 MeV

    NASA Astrophysics Data System (ADS)

    Jänecke, J.; Becchetti, F. D.; van den Berg, A. M.; Berg, G. P. A.; Brouwer, G.; Greenfield, M. B.; Harakeh, M. N.; Hofstee, M. A.; Nadasen, A.; Roberts, D. A.; Sawafta, R.; Schippers, J. M.; Stephenson, E. J.; Stewart, D. P.; van der Werf, S. Y.

    1991-04-01

    The ( 3He, t) charge-exchange reaction has been studied at θ = 0° and bombarding energies of E( 3He) = 76.5 MeV and 200 MeV. Spectra were measured using magnetic analysis for target nuclei of 12, 13C, 16O, 19F, 28, 29, 30Si, 90Zr, 117, 120Sn, natTa, natW, 197Au, 208Pb, 230, 232Th, 234, 236, 238U and 244Pu. The measurements at 76.5 MeV concentrated on the isobaric analog states of several actinide nuclei, particularly on their widths and the branching ratios for proton decay. Cross sections, Q-values and total widths were determined for the transitions to the isobaric analog states. Coulomb displacement energies derived from the measured Q-values display the influence of deformed nuclear shapes. Escape widths Γ ↑ and spreading widths Γ ↓ of the isobaric analog states in five actinide nuclei were deduced from the measured proton-decay branching ratios. They were found to be in agreement with predictions which postulate isospin mixing via the Coulomb force with the ( T0-1)-component of the isovector giant monopole resonance. The measurements at 200 MeV were concerned with transitions to isobaric analog states in both light and heavy nuclei, including several actinide nuclei, but Gamow-Teller resonances and transitions to numerous other states were also observed. The measured cross sections for several transitions to isobaric analog states from 30Si to 208Pb were used to extract the effective interaction Vτ for non-spin-flip ( 3He, t) charge exchange at E( 3He) ≈ 200 MeV. The interaction strength Vτ decreases by a factor 0.6 when compared to previously measured values for the energy range E( 3He) = 65 to 90 MeV. An angular distribution from θτ = 0° to 16° for the transition to the isobaric analog state in 120Sb measured at E( 3He) = 200 MeV was found to be in very good agreement with microscopic calculations.

  7. Figures of Equilibrium among Binary Asteroids

    NASA Astrophysics Data System (ADS)

    Hestroffer, D.; Tanga, P.

    2005-12-01

    The original idea of Farinella et al. [1] that rubble pile asteroids can have figures of equilibrium, is rehabilitated. Albeit asteroids generally have a broad distribution of shapes and do not follow sequences of (hydrostatic) equilibrium, we show that some asteroids are indeed Jacobi or Darwin ellipsoids. Such statement is obtained from an analysis of their ellipsoidal shape (a:b:c) together with recent measures of their mass and bulk density [2,3]. This means that both their shape and adimensional rotation frequency sbond Ω =Ω /(π ρ G) follow sequences of equilibrium [4,5]. Jacobi and Darwin figures are obtained for uniformly rotating mass of (inviscid as well as compressible) fluids and relatively large angular momentum. Interestingly these objects appear to preferably be binaries. We moreover show that the porosity of such objects is relatively large (approx. 40%) indicating that they are loose rubble piles, yet with dense packing. Last we show that, given the observed bulk-densities, these bodies must be homogeneous bodies of uniform density distribution. Thus, though solid-solid friction must occur in such aggregates, the surface of these bodies is a surface of level similar to that of inviscid fluids. Comparison to other asteroids of similar mass either possessing a moonlet or with no known satellites should shed light on their formation history and/or constrains on collisional evolution. Binaries with low eccentricities and inclination (hence prograde orbit) should preferably be the outcome of catastrophic disruption as is supposed for members of dynamical family [6,7]. Future work and analysis of the typical reaccumulation time scales, typical angular momentum, possible post-reaccumulation cosmic shaking, etc. shall help to know how the fate of collisions or catastrophic breakup of a parent body can differ yielding to binaries with equilibrium figures. In any case the existence of a figure of equilibrium appears to be highly correlated to the presence

  8. Equilibrium and non-equilibrium dynamics simultaneously operate in the Galápagos islands.

    PubMed

    Valente, Luis M; Phillimore, Albert B; Etienne, Rampal S

    2015-08-01

    Island biotas emerge from the interplay between colonisation, speciation and extinction and are often the scene of spectacular adaptive radiations. A common assumption is that insular diversity is at a dynamic equilibrium, but for remote islands, such as Hawaii or Galápagos, this idea remains untested. Here, we reconstruct the temporal accumulation of terrestrial bird species of the Galápagos using a novel phylogenetic method that estimates rates of biota assembly for an entire community. We show that species richness on the archipelago is in an ascending phase and does not tend towards equilibrium. The majority of the avifauna diversifies at a slow rate, without detectable ecological limits. However, Darwin's finches form an exception: they rapidly reach a carrying capacity and subsequently follow a coalescent-like diversification process. Together, these results suggest that avian diversity of remote islands is rising, and challenge the mutual exclusivity of the non-equilibrium and equilibrium ecological paradigms. PMID:26105791

  9. Uniqueness of Nash equilibrium in vaccination games.

    PubMed

    Bai, Fan

    2016-12-01

    One crucial condition for the uniqueness of Nash equilibrium set in vaccination games is that the attack ratio monotonically decreases as the vaccine coverage level increasing. We consider several deterministic vaccination models in homogeneous mixing population and in heterogeneous mixing population. Based on the final size relations obtained from the deterministic epidemic models, we prove that the attack ratios can be expressed in terms of the vaccine coverage levels, and also prove that the attack ratios are decreasing functions of vaccine coverage levels. Some thresholds are presented, which depend on the vaccine efficacy. It is proved that for vaccination games in homogeneous mixing population, there is a unique Nash equilibrium for each game. PMID:27465224

  10. Equilibrium Macroscopic Structure Revisited from Spatial Constraint

    NASA Astrophysics Data System (ADS)

    Yuge, Koretaka

    2016-02-01

    In classical systems, we reexamine how macroscopic structures in equilibrium state connect with spatial constraint on the systems. For example, volume and density as the constraint for liquids in rigid box, and crystal lattice as the constraint for crystalline solids. We find that in disordered states, equilibrium macroscopic structure, depending on temperature and on multibody interactions in the system, can be well characterized by a single special microscopic structure independent of temperature and of interactions. The special microscopic structure depends only on the spatial constraint. We demonstrate the present findings providing (i) significantly efficient and systematic prediction of macroscopic structures for possible combination of constituents in multicomponent systems using first-principles calculations, and (ii) unique and accurate prediction of multibody interactions in given system from measured macroscopic structure, without performing trial-and-error simulation.

  11. Absence of equilibrium chiral magnetic effect

    NASA Astrophysics Data System (ADS)

    Zubkov, M. A.

    2016-05-01

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

  12. Instability of quantum equilibrium in Bohm's dynamics

    PubMed Central

    Colin, Samuel; Valentini, Antony

    2014-01-01

    We consider Bohm's second-order dynamics for arbitrary initial conditions in phase space. In principle, Bohm's dynamics allows for ‘extended’ non-equilibrium, with initial momenta not equal to the gradient of phase of the wave function (as well as initial positions whose distribution departs from the Born rule). We show that extended non-equilibrium does not relax in general and is in fact unstable. This is in sharp contrast with de Broglie's first-order dynamics, for which non-standard momenta are not allowed and which shows an efficient relaxation to the Born rule for positions. On this basis, we argue that, while de Broglie's dynamics is a tenable physical theory, Bohm's dynamics is not. In a world governed by Bohm's dynamics, there would be no reason to expect to see an effective quantum theory today (even approximately), in contradiction with observation. PMID:25383020

  13. Punctuated equilibrium in a neontological context.

    PubMed

    Monroe, Melanie J; Bokma, Folmer

    2010-09-01

    The theory of punctuated equilibrium, which proposes that biological species evolve rapidly when they originate rather than gradually over time, has sparked intense debate between palaeontologists and evolutionary biologists about the mode of character evolution and the importance of natural selection. Difficulty in interpreting the fossil record prevented consensus, and it remains disputed as to what extent gradual change in established species is responsible for phenotypic differences between species. Against the historical background of the concept of evolution concentrated in speciation events, we review attempts to investigate tempo and mode of evolution using present-day species since the introduction of the theory of punctuated equilibrium in 1972. We discuss advantages, disadvantages, and prospects of using neontological data, methodological advances, and the findings of some recent studies. PMID:20514523

  14. Spectra from pair-equilibrium plasmas

    NASA Technical Reports Server (NTRS)

    Zdziarski, A. A.

    1984-01-01

    A numerical model of relativistic nonmagnetized plasma with uniform temperature and electron density distributions is considered, and spectra from plasma in pair equilibrium are studied. A range of dimensionless temperature (T) greater than about 0.2 is considered. The spectra from low pair density plasmas in pair equilibrium vary from un-Comptonized bremsstrahlung spectra at Thomson cross section tau(N) much less than one to Comptonized bremsstrahlung spectra with tau(N) over one. For high pair density plasmas the spectra are flat for T greater than about one, and have broad intensity peaks at energy roughly equal to 3T for T less than one. In the latter region the total luminosity is approximately twice the annihilation luminosity. All spectra are flat in the X-ray region, in contradiction to observed AGN spectra. For dimensionless luminosity greater than about 100, the cooling time becomes shorter than the Thomson time.

  15. Adaptive resolution simulation in equilibrium and beyond

    NASA Astrophysics Data System (ADS)

    Wang, H.; Agarwal, A.

    2015-09-01

    In this paper, we investigate the equilibrium statistical properties of both the force and potential interpolations of adaptive resolution simulation (AdResS) under the theoretical framework of grand-canonical like AdResS (GC-AdResS). The thermodynamic relations between the higher and lower resolutions are derived by considering the absence of fundamental conservation laws in mechanics for both branches of AdResS. In order to investigate the applicability of AdResS method in studying the properties beyond the equilibrium, we demonstrate the accuracy of AdResS in computing the dynamical properties in two numerical examples: The velocity auto-correlation of pure water and the conformational relaxation of alanine dipeptide dissolved in water. Theoretical and technical open questions of the AdResS method are discussed in the end of the paper.

  16. Equilibrium fluctuation theorems compatible with anomalous response

    NASA Astrophysics Data System (ADS)

    Velazquez, L.; Curilef, S.

    2010-12-01

    Previously, we have derived a generalization of the canonical fluctuation relation between heat capacity and energy fluctuations C = β2langδU2rang, which is able to describe the existence of macrostates with negative heat capacities C < 0. In this work, we extend our previous results for an equilibrium situation with several control parameters to account for the existence of states with anomalous values in other response functions. Our analysis leads to the derivation of three different equilibrium fluctuation theorems: the fundamental and the complementary fluctuation theorems, which represent the generalization of two fluctuation identities already obtained in previous works, and the associated fluctuation theorem, a result that has no counterpart in the framework of Boltzmann-Gibbs distributions. These results are applied to study the anomalous susceptibility of a ferromagnetic system, in particular, the case of the 2D Ising model.

  17. 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.

  18. Equilibrium configurations of degenerate fluid spheres

    SciTech Connect

    Whitman, P.G.

    1985-04-01

    Equilibrium configurations of degenerate fluid spheres which assume a polytropic form in the ultrahigh-density regime are considered. We show that analytic solutions more general than those of Misner and Zapolsky exist which possess the asymptotic equation of state. Simple expressions are derived which indicate this nature of the fluids in the extreme relativistic limit, and the stability of these interiors is considered in the asymptotic region.

  19. Equilibrium Gold Nanoclusters Quenched with Biodegradable Polymers

    PubMed Central

    Murthy, Avinash K.; Stover, Robert J.; Borwankar, Ameya U.; Nie, Golay D.; Gourisankar, Sai; Truskett, Thomas M.; Sokolov, Konstantin V.; Johnston, Keith P.

    2013-01-01

    Although sub-100 nm nanoclusters of metal nanoparticles are of interest in many fields including biomedical imaging, sensors and catalysis, it has been challenging to control their morphologies and chemical properties. Herein, a new concept is presented to assemble equilibrium Au nanoclusters of controlled size by tuning the colloidal interactions with a polymeric stabilizer, PLA(1k)-b-PEG(10k)-b-PLA(1k). The nanoclusters form upon mixing a dispersion of ~5 nm Au nanospheres with a polymer solution followed by partial solvent evaporation. A weakly adsorbed polymer quenches the equilibrium nanocluster size and provides steric stabilization. Nanocluster size is tuned from ~20 nm to ~40 nm by experimentally varying the final Au nanoparticle concentration and the polymer/Au ratio, along with the charge on the initial Au nanoparticle surface. Upon biodegradation of the quencher, the nanoclusters reversibly and fully dissociate to individual ~5 nm primary particles. Equilibrium cluster size is predicted semi-quantitatively with a free energy model that balances short-ranged depletion and van der Waals attractions with longer-ranged electrostatic repulsion, as a function of the Au and polymer concentrations. The close spacings of the Au nanoparticles in the clusters produce strong NIR extinction over a broad range of wavelengths from 650 to 900 nm, which is of practical interest in biomedical imaging. PMID:23230905

  20. BINARY NEUTRON STARS IN QUASI-EQUILIBRIUM

    SciTech Connect

    Taniguchi, Keisuke; Shibata, Masaru

    2010-05-15

    Quasi-equilibrium sequences of binary neutron stars are constructed for a variety of equations of state in general relativity. Einstein's constraint equations in the Isenberg-Wilson-Mathews approximation are solved together with the relativistic equations of hydrostationary equilibrium under the assumption of irrotational flow. We focus on unequal-mass sequences as well as equal-mass sequences, and compare those results. We investigate the behavior of the binding energy and total angular momentum along a quasi-equilibrium sequence, the endpoint of sequences, and the orbital angular velocity as a function of time, changing the mass ratio, the total mass of the binary system, and the equation of state of a neutron star. It is found that the orbital angular velocity at the mass-shedding limit can be determined by an empirical formula derived from an analytic estimation. We also provide tables for 160 sequences, which will be useful as a guideline of numerical simulations for the inspiral and merger performed in the near future.