Sample records for phase activity coefficient

  1. Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions.

    PubMed

    Bley, Michael; Duvail, Magali; Guilbaud, Philippe; Dufrêche, Jean-François

    2017-10-19

    Herein, a new theoretical method is presented for predicting osmotic equilibria and activities, where a bulk liquid and its corresponding vapor phase are simulated by means of molecular dynamics using explicit polarization. Calculated time-averaged number density profiles provide the amount of evaporated molecules present in the vapor phase and consequently the vapor-phase density. The activity of the solvent and the corresponding osmotic coefficient are determined by the vapor density at different solute concentrations with respect to the reference vapor density of the pure solvent. With the extended Debye-Hückel equation for the activity coefficient along with the corresponding Gibbs-Duhem relation, the activity coefficients of the solutes are calculated by fitting the osmotic coefficients. A simple model based on the combination of Poisson processes and Maxwell-Boltzmann velocity distributions is introduced to interpret statistical phenomena observed during the simulations, which are related to evaporation and recondensation. This method is applied to aqueous dysprosium nitrate [Dy(NO 3 ) 3 ] solutions at different concentrations. The obtained densities of the liquid bulk and the osmotic and activity coefficients are in good agreement with the experimental results for concentrated and saturated solutions. Density profiles of the liquid-vapor interface at different concentrations provide detailed insight into the spatial distributions of all compounds.

  2. Interdiffusion and Intrinsic Diffusion in the Mg-Al System

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Brennan, Sarah; Bermudez, Katrina; Sohn, Yong Ho

    2012-01-01

    Solid-to-solid diffusion couples were assembled and annealed to examine the diffusion between pure Mg (99.96%) and Al (99.999%). Diffusion anneals were carried out at 300 , 350 , and 400 C for 720, 360, and 240 hours, respectively. Optical and scanning electron microscopes were utilized to identify the formation of the intermetallic phases, -Al12Mg17 and -Al3Mg2 and absence of the -phase in the diffusion couples. Thicknesses of the -Al12Mg17 and -Al3Mg2 phases were measured and the parabolic growth constants were calculated to determine the activation energies for the growth, 165 and 86 KJ/mole, respectively. Concentration profiles were determined with electronmore » microprobe analysis using pure elemental standards. Composition-dependent interdiffusion coefficients in Mg-solid solution, -Al12Mg17 and - Al3Mg2 and Al-solid solutions were calculated based on the Boltzmann-Matano analysis. Average effective interdiffusion coefficients for each phase were also calculated, and the magnitude was the highest for the -Al3Mg2 phase, followed by -Al12Mg17, Al-solid solution and Mg-solid solution. Intrinsic diffusion coefficients based on Huemann s analysis (e.g., marker plane) were determined for the ~38 at.% Mg in the -Al3Mg2 phase. Activation energies and the pre-exponential factors for the inter- and intrinsic diffusion coefficients were calculated for the temperature range examined. The -Al3Mg2 phase was found to have the lowest activation energies for growth and interdiffusion among all four phases studied. At the marker location in the -Al3Mg2 phase, the intrinsic diffusion of Al was found to be faster than that of Mg. Extrapolations of the impurity diffusion coefficients in the terminal solid solutions were made and compared to the available self- and impurity diffusion data from literature. Thermodynamic factor, tracer diffusion coefficients and atomic mobilities at the marker plane composition were approximated using available literature values of Mg activity in the -Al3Mg2 phase.« less

  3. Modeling Secondary Organic Aerosols over Europe: Impact of Activity Coefficients and Viscosity

    NASA Astrophysics Data System (ADS)

    Kim, Y.; Sartelet, K.; Couvidat, F.

    2014-12-01

    Semi-volatile organic species (SVOC) can condense on suspended particulate materials (PM) in the atmosphere. The modeling of condensation/evaporation of SVOC often assumes that gas-phase and particle-phase concentrations are at equilibrium. However, recent studies show that secondary organic aerosols (SOA) may not be accurately represented by an equilibrium approach between the gas and particle phases, because organic aerosols in the particle phase may be very viscous. The condensation in the viscous liquid phase is limited by the diffusion from the surface of PM to its core. Using a surrogate approach to represent SVOC, depending on the user's choice, the secondary organic aerosol processor (SOAP) may assume equilibrium or model dynamically the condensation/evaporation between the gas and particle phases to take into account the viscosity of organic aerosols. The model is implemented in the three-dimensional chemistry-transport model of POLYPHEMUS. In SOAP, activity coefficients for organic mixtures can be computed using UNIFAC for short-range interactions between molecules and AIOMFAC to also take into account the effect of inorganic species on activity coefficients. Simulations over Europe are performed and POLYPHEMUS/SOAP is compared to POLYPHEMUS/H2O, which was previously used to model SOA using the equilibrium approach with activity coefficients from UNIFAC. Impacts of the dynamic approach on modeling SOA over Europe are evaluated. The concentrations of SOA using the dynamic approach are compared with those using the equilibrium approach. The increase of computational cost is also evaluated.

  4. Equilibrium distribution of rare earth elements between molten KCl-LiCl eutectic salt and liquid cadmium

    NASA Astrophysics Data System (ADS)

    Sakata, Masahiro; Kurata, Masaki; Hijikata, Takatoshi; Inoue, Tadashi

    1991-11-01

    Distribution experiments for several rare earth elements (La, Ce, Pr, Nd and Y) between molten KCl-LiCl eutectic salt and liquid Cd were carried out at 450, 500 and 600°C. The material balance of rare earth elements after reaching the equilibrium and their distribution and chemical states in a Cd sample frozen after the experiment were examined. The results suggested the formation of solid intermetallic compounds at the lower concentrations of rare earth metals dissolved in liquid Cd than those solubilities measured in the binary alloy system. The distribution coefficients of rare earth elements between two phases (mole fraction in the Cd phase divided by mole fraction in the salt phase) were determined at each temperature. These distribution coefficients were explained satisfactorily by using the activity coefficients of chlorides and metals in salt and Cd. Both the activity coefficients of metal and chloride caused a much smaller distribution coefficient of Y relative to those of other elements.

  5. Hydrodynamic effects on phase transition in active matter

    NASA Astrophysics Data System (ADS)

    Gidituri, Harinadha; Akella, V. S.; Panchagnula, Mahesh; Vedantam, Srikanth; Multiphase flow physics lab Team

    2017-11-01

    Organized motion of active (self-propelled) objects are ubiquitous in nature. The objective of this study to investigate the effect of hydrodynamics on the coherent structures in active and passive particle mixtures. We use a mesoscopic method Dissipative Particle Dynamics (DPD). The system shows three different states viz. meso-turbulent (disordered state), polar flock and vortical (ordered state) for different values of activity and volume fraction of active particles. From our numerical simulations we construct a phase diagram between activity co-efficient, volume fraction and viscosity of the passive fluid. Transition from vortical to polar is triggered by increasing the viscosity of passive fluid which causes strong short-range hydrodynamic interactions. However, as the viscosity of the fluid decreases, both vortical and meso-turbulent states transition to polar flock phase. We also calculated the diffusion co-efficients via mean square displacement (MSD) for passive and active particles. We observe ballistic and diffusive regimes in the present system.

  6. The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

    NASA Astrophysics Data System (ADS)

    Couvidat, F.; Sartelet, K.

    2015-04-01

    In this paper the Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model determines the partitioning of organic compounds between the gas and particle phases. It is designed to be modular with different user options depending on the computation time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption into the aqueous phase of particles, activity coefficients and phase separation). Each surrogate can be hydrophilic (condenses only into the aqueous phase of particles), hydrophobic (condenses only into the organic phases of particles) or both (condenses into both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC (UNIversal Functional group Activity Coefficient; Fredenslund et al., 1975) thermodynamic model for short-range interactions and with the Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) parameterization for medium- and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium representation and a dynamic representation of organic aerosols (OAs). In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol is not at equilibrium with the gas phase because the organic phases could be semi-solid (very viscous liquid phase). The condensation-evaporation of organic compounds could then be limited by the diffusion in the organic phases due to the high viscosity. An implicit dynamic representation of secondary organic aerosols (SOAs) is available in SOAP with OAs divided into layers, the first layer being at the center of the particle (slowly reaches equilibrium) and the final layer being near the interface with the gas phase (quickly reaches equilibrium). Although this dynamic implicit representation is a simplified approach to model condensation-evaporation with a low number of layers and short CPU (central processing unit) time, it shows good agreements with an explicit representation of condensation-evaporation (no significant differences after a few hours of condensation).

  7. Water-enhanced solvation of organics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lee, Jane H.

    1993-07-01

    Water-enhanced solvation (WES) was explored for Lewis acid solutes in Lewis base organic solvents, to develop cheap extract regeneration processes. WES for solid solutes was determined from ratios of solubilities of solutes in water-sat. and low-water solvent; both were determined from solid-liquid equilibrium. Vapor-headspace analysis was used to determine solute activity coefficients as function of organic phase water concentration. WES magnitudes of volatile solutes were normalized, set equal to slope of log γ s vs x w/x s curve. From graph shape Δ(log γ s) represents relative change in solute activity coefficient. Solutes investigated by vapor-headspace analysis were acetic acid,more » propionic acid, ethanol, 1,2-propylene glycol, 2,3-butylene glycol. Monocarboxylic acids had largest decrease in activity coefficient with water addition followed by glycols and alcohols. Propionic acid in cyclohexanone showed greatest water-enhancement Δ(log γ acid)/Δ(x w/x acid) = -0.25. In methylcyclohexanone, the decrease of the activity coefficient of propionic acid was -0.19. Activity coefficient of propionic acid in methylcyclohexanone stopped decreasing once the water reached a 2:1 water to acid mole ratio, implying a stoichiometric relation between water, ketone, and acid. Except for 2,3-butanediol, activity coefficients of the solutes studied decreased monotonically with water content. Activity coefficient curves of ethanol, 1,2-propanediol and 2,3-butanediol did not level off at large water/solute mole ratio. Solutes investigated by solid-liquid equilibrium were citric acid, gallic acid, phenol, xylenols, 2-naphthol. Saturation concentration of citric acid in anhydrous butyl acetate increased from 0.0009 to 0.087 mol/L after 1.3 % (g/g) water co-dissolved into organic phase. Effect of water-enhanced solvation for citric acid is very large but very small for phenol and its derivatives.« less

  8. Accelerating activity coefficient calculations using multicore platforms, and profiling the energy use resulting from such calculations.

    NASA Astrophysics Data System (ADS)

    Topping, David; Alibay, Irfan; Bane, Michael

    2017-04-01

    To predict the evolving concentration, chemical composition and ability of aerosol particles to act as cloud droplets, we rely on numerical modeling. Mechanistic models attempt to account for the movement of compounds between the gaseous and condensed phases at a molecular level. This 'bottom up' approach is designed to increase our fundamental understanding. However, such models rely on predicting the properties of molecules and subsequent mixtures. For partitioning between the gaseous and condensed phases this includes: saturation vapour pressures; Henrys law coefficients; activity coefficients; diffusion coefficients and reaction rates. Current gas phase chemical mechanisms predict the existence of potentially millions of individual species. Within a dynamic ensemble model, this can often be used as justification for neglecting computationally expensive process descriptions. Indeed, on whether we can quantify the true sensitivity to uncertainties in molecular properties, even at the single aerosol particle level it has been impossible to embed fully coupled representations of process level knowledge with all possible compounds, typically relying on heavily parameterised descriptions. Relying on emerging numerical frameworks, and designed for the changing landscape of high-performance computing (HPC), in this study we focus specifically on the ability to capture activity coefficients in liquid solutions using the UNIFAC method. Activity coefficients are often neglected with the largely untested hypothesis that they are simply too computationally expensive to include in dynamic frameworks. We present results demonstrating increased computational efficiency for a range of typical scenarios, including a profiling of the energy use resulting from reliance on such computations. As the landscape of HPC changes, the latter aspect is important to consider in future applications.

  9. Computation of Phase Equilibria, State Diagrams and Gas/Particle Partitioning of Mixed Organic-Inorganic Aerosols

    NASA Astrophysics Data System (ADS)

    Zuend, A.; Marcolli, C.; Peter, T.

    2009-04-01

    The chemical composition of organic-inorganic aerosols is linked to several processes and specific topics in the field of atmospheric aerosol science. Photochemical oxidation of organics in the gas phase lowers the volatility of semi-volatile compounds and contributes to the particulate matter by gas/particle partitioning. Heterogeneous chemistry and changes in the ambient relative humidity influence the aerosol composition as well. Molecular interactions between condensed phase species show typically non-ideal thermodynamic behavior. Liquid-liquid phase separations into a mainly polar, aqueous and a less polar, organic phase may considerably influence the gas/particle partitioning of semi-volatile organics and inorganics (Erdakos and Pankow, 2004; Chang and Pankow, 2006). Moreover, the phases present in the aerosol particles feed back on the heterogeneous, multi-phase chemistry, influence the scattering and absorption of radiation and affect the CCN ability of the particles. Non-ideal thermodynamic behavior in mixtures is usually described by an expression for the excess Gibbs energy, enabling the calculation of activity coefficients. We use the group-contribution model AIOMFAC (Zuend et al., 2008) to calculate activity coefficients, chemical potentials and the total Gibbs energy of mixed organic-inorganic systems. This thermodynamic model was combined with a robust global optimization module to compute potential liquid-liquid (LLE) and vapor-liquid-liquid equilibria (VLLE) as a function of particle composition at room temperature. And related to that, the gas/particle partitioning of semi-volatile components. Furthermore, we compute the thermodynamic stability (spinodal limits) of single-phase solutions, which provides information on the process type and kinetics of a phase separation. References Chang, E. I. and Pankow, J. F.: Prediction of activity coefficients in liquid aerosol particles containing organic compounds, dissolved inorganic salts, and water - Part 2: Consideration of phase separation effects by an XUNIFAC model, Atmos. Environ., 40, 6422-6436, 2006. Erdakos, G. B. and Pankow, J. F.: Gas/particle partitioning of neutral and ionizing compounds to single- and multi-phase aerosol particles. 2. Phase separation in liquid particulate matter containing both polar and low-polarity organic compounds, Atmos. Environ., 38, 1005-1013, 2004. Zuend, A., Marcolli, C., Luo, B. P., and Peter, T.: A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients, Atmos. Chem. Phys., 8, 4559-4593, 2008.

  10. Phase relations in the system NaCl-KCl-H2O: V. Thermodynamic-PTX analysis of solid-liquid equilibria at high temperatures and pressures

    USGS Publications Warehouse

    Sterner, S.M.; Chou, I.-Ming; Downs, R.T.; Pitzer, Kenneth S.

    1992-01-01

    The Gibbs energies of mixing for NaCl-KCl binary solids and liquids and solid-saturated NaCl-KCl-H2O ternary liquids were modeled using asymmetric Margules treatments. The coefficients of the expressions were calibrated using an extensive array of binary solvus and solidus data, and both binary and ternary liquidus data. Over the PTX range considered, the system exhibits complete liquid miscibility among all three components and extensive solid solution along the anhydrous binary. Solid-liquid and solid-solid phase equilibria were calculated by using the resulting equations and invoking the equality of chemical potentials of NaCl and KCl between appropriate phases at equilibrium. The equations reproduce the ternary liquidus and predict activity coefficients for NaCl and KCl components in the aqueous liquid under solid-saturation conditions between 673 and 1200 K from vapor saturation up to 5 kbar. In the NaCl-KCl anhydrous binary system, the equations describe phase equilibria and predict activity coefficients of the salt components for all stable compositions of solid and liquid phases between room temperature and 1200 K and from 1 bar to 5 kbar. ?? 1992.

  11. Predicting Salt Permeability Coefficients in Highly Swollen, Highly Charged Ion Exchange Membranes.

    PubMed

    Kamcev, Jovan; Paul, Donald R; Manning, Gerald S; Freeman, Benny D

    2017-02-01

    This study presents a framework for predicting salt permeability coefficients in ion exchange membranes in contact with an aqueous salt solution. The model, based on the solution-diffusion mechanism, was tested using experimental salt permeability data for a series of commercial ion exchange membranes. Equilibrium salt partition coefficients were calculated using a thermodynamic framework (i.e., Donnan theory), incorporating Manning's counterion condensation theory to calculate ion activity coefficients in the membrane phase and the Pitzer model to calculate ion activity coefficients in the solution phase. The model predicted NaCl partition coefficients in a cation exchange membrane and two anion exchange membranes, as well as MgCl 2 partition coefficients in a cation exchange membrane, remarkably well at higher external salt concentrations (>0.1 M) and reasonably well at lower external salt concentrations (<0.1 M) with no adjustable parameters. Membrane ion diffusion coefficients were calculated using a combination of the Mackie and Meares model, which assumes ion diffusion in water-swollen polymers is affected by a tortuosity factor, and a model developed by Manning to account for electrostatic effects. Agreement between experimental and predicted salt diffusion coefficients was good with no adjustable parameters. Calculated salt partition and diffusion coefficients were combined within the framework of the solution-diffusion model to predict salt permeability coefficients. Agreement between model and experimental data was remarkably good. Additionally, a simplified version of the model was used to elucidate connections between membrane structure (e.g., fixed charge group concentration) and salt transport properties.

  12. Concurrent Solution and Adsorption of Hydrocarbons in Gas Chromatographic Columns Packed with Different Loadings of 3-Methylsydnone on Chromosorb P

    PubMed

    Castells; Romero; Nardillo

    1997-08-01

    Thermodynamic properties of solution in 3-methylsydnone (3MS) and of adsorption at the nitrogen/3MS interface were gas chromatographically measured for a group of fifteen hydrocarbons at infinite dilution conditions. Retention volumes were measured at five temperatures within the range 37-52°C in six columns containing different loadings of 3MS on Chromosorb P AW. Partition and adsorption coefficients were calculated and from their temperature dependence the corresponding enthalpies were obtained, although with considerable error; infinite dilution activity coefficients of the hydrocarbons in the bulk and in the surface phases demonstrated a strong correlation. Bulk activity coefficients in 3MS were very much smaller than those previously measured for the same solutes in formamide (FA) and in ethyleneglycol (EG), and were also smaller than what could be predicted on account of 3MS cohesive energy density as estimated from the quotient sigma/v1/3 (sigma, surface tension; v, molar volume). There was not such a large difference between the surface activity coefficients in the three solvents; furthermore, the quotients (surface activity coefficient/bulk activity coefficient) for a given solute in 3MS were twice as large as in FA and about three times larger than in EG. These results make evident the difficulties inherent in the prediction of surface phase properties from those in the bulk and cast doubts on the pertinency of employing the surface tension to compare cohesive energy densities of polar solvents with important chemical differences.

  13. Inter-subject variability of muscle synergies during bench press in power lifters and untrained individuals.

    PubMed

    Kristiansen, M; Madeleine, P; Hansen, E A; Samani, A

    2015-02-01

    The purpose of the study was to elucidate the role of expertise on muscle synergies involved in bench press. Ten expert power lifters (EXP) and nine untrained participants (UNT) completed three sets of eight repetitions at 60% of three repetition maximum in bench press. Muscle synergies were extracted from surface electromyography data of 21 bench press cycles using non-negative matrix factorization algorithm. The synergy activation coefficient represents the relative contribution of the muscle synergy to the overall muscle activity pattern, while the muscle synergy vector represents the relative weighting of each muscle within each synergy. Describing more than 90% of the variability, two muscle synergies reflected the eccentric and concentric phase. The cross-correlations (ρ(max)) for synergy activation coefficient 2 (concentric phase) were 0.83 [0.71;0.88] and 0.59 [0.49;0.77] [Median ρ(max) (25th;75th percentile)] (P = 0.001) in UNT and EXP, respectively. Median correlation coefficient (ρ) for muscle synergy vector 2 was 0.15 [-0.08;0.46] and 0.48 [0.02;0.70] (P = 0.03) in UNT and EXP, respectively. Thus, EXP showed larger inter-subject variability than UNT in the synergy activation coefficient during the concentric phase, while the muscle synergy vectors were less variable in EXP. This points at the importance of a specialized neural strategy in elite bench press performance. © 2013 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  14. Determination of gas-liquid partition coefficients of several organic solutes in trihexyl(tetradecyl)phosphonium bromide using capillary gas chromatography columns.

    PubMed

    Ronco, Nicolás R; Menestrina, Fiorella; Romero, Lílian M; Castells, Cecilia B

    2017-06-09

    In this paper, we report gas-liquid partition constants for thirty-five volatile organic solutes in the room temperature ionic liquid trihexyl(tetradecyl)phosphonium bromide measured by gas-liquid chromatography using capillary columns. The relative contribution of gas-liquid partition and interfacial adsorption to retention was evaluated through the use of columns with different the phase ratio. Four capillary columns with exactly known phase ratios were constructed and employed to measure the solute retention factors at four temperatures between 313.15 and 343.15K. The partition coefficients were calculated from the slopes of the linear regression between solute retention factors and the reciprocal of phase ratio at a given temperature according to the gas-liquid chromatographic theory. Gas-liquid interfacial adsorption was detected for a few solutes and it has been considered for the calculations of partition coefficient. Reliable solute's infinite dilution activity coefficients can be obtained when retention data are determined by a unique partitioning mechanism. The partial molar excess enthalpies at infinite dilution have been estimated from the dependence of experimental values of solute activity coefficients with the column temperature. A thorough discussion of the uncertainties of the experimental measurements and the main advantages of the use of capillary columns to acquire the aforementioned relevant thermodynamic information was performed. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. A novel method for measuring polymer-water partition coefficients.

    PubMed

    Zhu, Tengyi; Jafvert, Chad T; Fu, Dafang; Hu, Yue

    2015-11-01

    Low density polyethylene (LDPE) often is used as the sorbent material in passive sampling devices to estimate the average temporal chemical concentration in water bodies or sediment pore water. To calculate water phase chemical concentrations from LDPE concentrations accurately, it is necessary to know the LDPE-water partition coefficients (KPE-w) of the chemicals of interest. However, even moderately hydrophobic chemicals have large KPE-w values, making direct measurement experimentally difficult. In this study we evaluated a simple three phase system from which KPE-w can be determined easily and accurately. In the method, chemical equilibrium distribution between LDPE and a surfactant micelle pseudo-phase is measured, with the ratio of these concentrations equal to the LDPE-micelle partition coefficient (KPE-mic). By employing sufficient mass of polymer and surfactant (Brij 30), the mass of chemical in the water phase remains negligible, albeit in equilibrium. In parallel, the micelle-water partition coefficient (Kmic-w) is determined experimentally. KPE-w is the product of KPE-mic and Kmic-w. The method was applied to measure values of KPE-w for 17 polycyclic aromatic hydrocarbons, 37 polychlorinated biphenyls, and 9 polybrominated diphenylethers. These values were compared to literature values. Mass fraction-based chemical activity coefficients (γ) were determined in each phase and showed that for each chemical, the micelles and LDPE had nearly identical affinity. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. MBSSAS: A code for the computation of margules parameters and equilibrium relations in binary solid-solution aqueous-solution systems

    USGS Publications Warehouse

    Glynn, P.D.

    1991-01-01

    The computer code MBSSAS uses two-parameter Margules-type excess-free-energy of mixing equations to calculate thermodynamic equilibrium, pure-phase saturation, and stoichiometric saturation states in binary solid-solution aqueous-solution (SSAS) systems. Lippmann phase diagrams, Roozeboom diagrams, and distribution-coefficient diagrams can be constructed from the output data files, and also can be displayed by MBSSAS (on IBM-PC compatible computers). MBSSAS also will calculate accessory information, such as the location of miscibility gaps, spinodal gaps, critical-mixing points, alyotropic extrema, Henry's law solid-phase activity coefficients, and limiting distribution coefficients. Alternatively, MBSSAS can use such information (instead of the Margules, Guggenheim, or Thompson and Waldbaum excess-free-energy parameters) to calculate the appropriate excess-free-energy of mixing equation for any given SSAS system. ?? 1991.

  17. Phase equilibrium measurements on twelve binary mixtures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Giles, N.F.; Wilson, H.L.; Wilding, W.V.

    1996-11-01

    Phase equilibrium measurements have been performed on twelve binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following binary systems at two temperatures each: ethanethiol + propylene; nitrobenzene + methanol; pyridine + ethyl acetate; octane + tert-amyl methyl ether; diisopropyl ether + butane; 1,3-dichloro-2-propanol + epichlorohydrin; 2,3-dichloro-1-propanol + epichlorohydrin; 2,3-epoxy-1-propanol + epichlorohydrin; 3-chloro-1,2-propanediol + epichlorohydrin; methanol + hydrogen cyanide. For these systems, equilibrium vapor and liquid phase compositions were derived from the PTx data using the Soave equation of state to represent the vapor phase and the Wilson, NRTL, or Redlich-Kister activity coefficient model tomore » represent the liquid phase. The infinite dilution activity coefficient of methylamine in N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone was determined at three temperatures by performing PTx measurements on the N-methyl-2-pyrrolidone-rich half of the binary. Liquid-liquid equilibrium studies were made on the triethylene glycol + 1-pentene system at two temperatures by directly analyzing samples taken from each liquid phase.« less

  18. Removal of antibiotics in wastewater: Effect of hydraulic and solid retention times on the fate of tetracycline in the activated sludge process.

    PubMed

    Kim, Sungpyo; Eichhorn, Peter; Jensen, James N; Weber, A Scott; Aga, Diana S

    2005-08-01

    A study was conducted to examine the influence of hydraulic retention time (HRT) and solid retention time (SRT) on the removal of tetracycline in the activated sludge processes. Two lab-scale sequencing batch reactors (SBRs) were operated to simulate the activated sludge process. One SBR was spiked with 250 microg/L tetracycline, while the other SBR was evaluated at tetracycline concentrations found in the influent of the wastewater treatment plant (WWTP) where the activated sludge was obtained. The concentrations of tetracyclines in the influent of the WWTP ranged from 0.1 to 0.6 microg/L. Three different operating conditions were applied during the study (phase 1-HRT: 24 h and SRT: 10 days; phase 2-HRT: 7.4 h and SRT: 10 days; and phase 3-HRT: 7.4 h and SRT: 3 days). The removal efficiency of tetracycline in phase 3 (78.4 +/- 7.1%) was significantly lower than that observed in phase 1 (86.4 +/- 8.7%) and phase 2 (85.1 +/- 5.4%) at the 95% confidence level. The reduction of SRT in phase 3 while maintaining a constant HRT decreased tetracycline removal efficiency. Sorption kinetics reached equilibrium within 24 h. Batch equilibrium experiments yielded an adsorption coefficient (Kads) of 8400 +/- 500 mL/g and a desorption coefficient (Kdes) of 22 600 +/- 2200 mL/g. No evidence of biodegradation for tetracycline was observed during the biodegradability test, and sorption was found to be the principal removal mechanism of tetracycline in activated sludge.

  19. Partitioning of Alkali Metal Salts and Boric Acid from Aqueous Phase into the Polyamide Active Layers of Reverse Osmosis Membranes.

    PubMed

    Wang, Jingbo; Kingsbury, Ryan S; Perry, Lamar A; Coronell, Orlando

    2017-02-21

    The partition coefficient of solutes into the polyamide active layer of reverse osmosis (RO) membranes is one of the three membrane properties (together with solute diffusion coefficient and active layer thickness) that determine solute permeation. However, no well-established method exists to measure solute partition coefficients into polyamide active layers. Further, the few studies that measured partition coefficients for inorganic salts report values significantly higher than one (∼3-8), which is contrary to expectations from Donnan theory and the observed high rejection of salts. As such, we developed a benchtop method to determine solute partition coefficients into the polyamide active layers of RO membranes. The method uses a quartz crystal microbalance (QCM) to measure the change in the mass of the active layer caused by the uptake of the partitioned solutes. The method was evaluated using several inorganic salts (alkali metal salts of chloride) and a weak acid of common concern in water desalination (boric acid). All partition coefficients were found to be lower than 1, in general agreement with expectations from Donnan theory. Results reported in this study advance the fundamental understanding of contaminant transport through RO membranes, and can be used in future studies to decouple the contributions of contaminant partitioning and diffusion to contaminant permeation.

  20. RBS characterization of arsenic(III) partitioning from aqueous phase into the active layers of thin-film composite NF/RO membranes.

    PubMed

    Mi, Baoxia; Mariñas, Benito J; Cahill, David G

    2007-05-01

    The main objective of this study was to apply Rutherford backscattering spectrometry (RBS) for characterizing the partitioning of arsenic(III) from aqueous phase into the active layer of NF/RO membranes. NF/RO membranes with active layer materials including polyamide (PA), PA-polyvinyl alcohol derivative (PVA), and sulfonated-polyethersulfone (SPES) were investigated. The partition coefficient was found to be constant in the investigated As-(III) concentration range of 0.005-0.02 M at each pH investigated. The partitioning of As(III) when predominantly present as H3AsO3 (pH 3.5-8.0) was not affected by pH. In contrast, the partition coefficient of As(III) at pH 10.5, when it was predominantly present as H2AsO3-, was found to be approximately 33-49% lower than that of H3AsO3. The partition coefficients of H3AsO3 and H2AsO3- for membranes containing PA in their active layers were within the respective ranges of 6.2-8.1 and 3.6-5.4, while the corresponding values (4.8 and 3.0, respectively) for the membrane with SPES active layer were approximately 30% lower than the average values for the PA membranes.

  1. Piezoelectric and pyroelectric properties of PZT/P(VDF-TrFE) composites with constituent phases poled in parallel or antiparallel directions.

    PubMed

    Ng, K L; Chan, H L; Choy, C L

    2000-01-01

    Composites of lead zirconate titanate (PZT) powder dispersed in a vinylidene fluoride-trifluoroethylene copolymer [P(VDF-TrFE)] matrix have been prepared by compression molding. Three groups of polarized samples have been prepared by poling: only the ceramic phase, the ceramic and polymer phases in parallel directions, and the two phases in antiparallel directions. The measured permittivities of the unpoled composites are consistent with the predictions of the Bruggeman model. The changes in the pyroelectric and piezoelectric coefficients of the poled composites with increasing ceramic volume fraction can be described by modified linear mixture rules. When the ceramic and copolymer phases are poled in the same direction, their pyroelectric activities reinforce while their piezoelectric activities partially cancel. However, when the ceramic and copolymer phases are poled in opposite directions, their piezoelectric activities reinforce while their pyroelectric activities partially cancel.

  2. Lipid diffusion in alcoholic environment.

    PubMed

    Rifici, Simona; Corsaro, Carmelo; Crupi, Cristina; Nibali, Valeria Conti; Branca, Caterina; D'Angelo, Giovanna; Wanderlingh, Ulderico

    2014-08-07

    We have studied the effects of a high concentration of butanol and octanol on the phase behavior and on the lateral mobility of 1,2-palmitoyl-sn-glycero-3-phosphocholine (DPPC) by means of differential scanning calorimetry and pulsed-gradient stimulated-echo (PGSTE) NMR spectroscopy. A lowering of the lipid transition from the gel to the liquid-crystalline state for the membrane-alcohol systems has been observed. NMR measurements reveal three distinct diffusions in the DPPC-alcohol systems, characterized by a high, intermediate, and slow diffusivity, ascribed to the water, the alcohol, and the lipid, respectively. The lipid diffusion process is promoted in the liquid phase while it is hindered in the interdigitated phase due to the presence of alcohols. Furthermore, in the interdigitated phase, lipid lateral diffusion coefficients show a slight temperature dependence. To the best of our knowledge, this is the first time that lateral diffusion coefficients on alcohol with so a long chain, and at low temperatures, are reported. By the Arrhenius plots of the temperature dependence of the diffusion coefficients, we have evaluated the apparent activation energy in both the liquid and in the interdigitated phase. The presence of alcohol increases this value in both phases. An explanation in terms of a free volume model that takes into account also for energy factors is proposed.

  3. Terminology and Assessment Methods of Solid Propellant Rocket Exhaust Signatures (Methodes d’Evaluation des Signatures des Propulseurs a Propergol Solide)

    DTIC Science & Technology

    1993-02-01

    coefficient of water in the 3.2.3.2 Experimental Procedures and liquid phase Measurements Y2 activity coefficient of HC! In the liquid plhase (I) If one of...m 801.4499 + -109729.4/TI D - -296.8485 + 31565.01/1’ is the osmotic coefficient of KOH and The osmotic coefficient or KOH as a function or molarity...this area. optimized to fit the Perry’s Handbook data on HCI/H 2O binary equilibrium. 4-16 TAflLIA1 VAPOUR PRESSURE DATA ()F HCI/lIF/112 0 SOLUTIONS

  4. Interdiffusion behaviors of iron aluminide coatings on China low activation martensitic steel

    NASA Astrophysics Data System (ADS)

    Zhu, X. X.; Yang, H. G.; Yuan, X. M.; Zhao, W. W.; Zhan, Q.

    2014-12-01

    The iron aluminide coating on China Low Activation Martensitic (CLAM) steel was prepared by pack cementation and subsequent heat treatment. A surface Fe2Al5 layer was formed on CLAM substrate by pack cementation process with Fe2Al5 donor powder and NH4Cl activator. Diffusion heat treatment was performed in order to allow the phase transformation from Fe2Al5 to a phase with lower aluminum content. Morphology and composition of the coatings were characterized by optical microscopy (OM), scanning electron microscopy (SEM) equipped with energy dispersive spectroscopy (EDS), glow discharge optical emission spectroscopy (GDOES) and X-ray diffraction (XRD). There is a need to study the interdiffusion behaviors in these Al containing systems, as a basis for controlling the formation and subsequent degradation of the coating. In this paper, a predictive model was developed to describe the phase transformation of Fe2Al5 as a function of processing parameters. The Wagner's equation was used to calculate the interdiffusion coefficients based on the analysis of the Al concentration profiles. The results showed that the interdiffusion coefficients in the FeAl and α-Fe(Al) phase strongly depends on Al content and showed a maximum at about 28 at.% Al.

  5. Gas chromatographic measurements of activity coefficients at infinite dilution for refrigerants with a polyol ester oil as a stationary phase

    DOE Office of Scientific and Technical Information (OSTI.GOV)

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

    1999-05-01

    Activity coefficients at infinite dilution have been measured by gas chromatography for 14 refrigerants (R12, R22, R32, R124, R125, R134a, R142b, R143a, RE170, R236ea, R290, R600, R600a, and R236fa) as solutes, using a polyol ester oil (POE), EMKARATE by ICI, as a stationary phase (solvent). Instrumental analysis (NMR, IR) showed that the main components of the oil are pentaerithritol esters of carboxylic acids, and electrospray ionization spectrometry revealed an average molecular mass of the POE of 618 g/mol. The measurements were performed within a temperature range of 244 K to 313 K, but a specific temperature range for each refrigerantmore » was adopted depending on its retention data. The experimental findings are well-represented by the equation: ln {gamma}{sub i}{sup {infinity}} = a{sub i} {minus} b{sub i}/T. Some refrigerants, i.e., R22, R124, R125, R236ea, and R236fa, show quite a considerable positive temperature dependence of their activity coefficients at infinite dilution, which can be attributed to hydrogen bonding with the POE, unlike other refrigerants that show a small, either positive or negative temperature dependence. To the authors` knowledge, there are no data in the literature on activity coefficients at infinite dilution for refrigerant and oil (lubricant) systems, and details on the solubility of refrigerants in oils are also extremely scarce.« less

  6. Thermodynamic properties of uranium in liquid gallium, indium and their alloys

    NASA Astrophysics Data System (ADS)

    Volkovich, V. A.; Maltsev, D. S.; Yamshchikov, L. F.; Osipenko, A. G.

    2015-09-01

    Activity, activity coefficients and solubility of uranium was determined in gallium, indium and gallium-indium alloys containing 21.8 (eutectic), 40 and 70 wt.% In. Activity was measured at 573-1073 K employing the electromotive force method, and solubility between room temperature (or the alloy melting point) and 1073 K employing direct physical measurements. Activity coefficients were obtained from the difference of experimentally determined temperature dependencies of uranium activity and solubility. Intermetallic compounds formed in the respective alloys were characterized using X-ray diffraction. Partial and excess thermodynamic functions of uranium in the studied alloys were calculated. Liquidus lines in U-Ga and U-In phase diagrams from the side rich in gallium or indium are proposed.

  7. A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon.

    PubMed

    Trinh, T T; van Erp, T S; Bedeaux, D; Kjelstrup, S; Grande, C A

    2015-03-28

    Thermodynamic equilibrium for adsorption means that the chemical potential of gas and adsorbed phase are equal. A precise knowledge of the chemical potential is, however, often lacking, because the activity coefficient of the adsorbate is not known. Adsorption isotherms are therefore commonly fitted to ideal models such as the Langmuir, Sips or Henry models. We propose here a new procedure to find the activity coefficient and the equilibrium constant for adsorption which uses the thermodynamic factor. Instead of fitting the data to a model, we calculate the thermodynamic factor and use this to find first the activity coefficient. We show, using published molecular simulation data, how this procedure gives the thermodynamic equilibrium constant and enthalpies of adsorption for CO2(g) on graphite. We also use published experimental data to find similar thermodynamic properties of CO2(g) and of CH4(g) adsorbed on activated carbon. The procedure gives a higher accuracy in the determination of enthalpies of adsorption than ideal models do.

  8. Binding of basic amphipathic peptides to neutral phospholipid membranes: a thermodynamic study applied to dansyl-labeled melittin and substance P analogues.

    PubMed

    Pérez-Payá, E; Porcar, I; Gómez, C M; Pedrós, J; Campos, A; Abad, C

    1997-08-01

    A thermodynamic approach is proposed to quantitatively analyze the binding isotherms of peptides to model membranes as a function of one adjustable parameter, the actual peptide charge in solution z(p)+. The main features of this approach are a theoretical expression for the partition coefficient calculated from the molar free energies of the peptide in the aqueous and lipid phases, an equation proposed by S. Stankowski [(1991) Biophysical Journal, Vol. 60, p. 341] to evaluate the activity coefficient of the peptide in the lipid phase, and the Debye-Hückel equation that quantifies the activity coefficient of the peptide in the aqueous phase. To assess the validity of this approach we have studied, by means of steady-state fluorescence spectroscopy, the interaction of basic amphipathic peptides such as melittin and its dansylcadaverine analogue (DNC-melittin), as well as a new fluorescent analogue of substance P, SP (DNC-SP) with neutral phospholipid membranes. A consistent quantitative analysis of each binding curve was achieved. The z(p)+ values obtained were always found to be lower than the physical charge of the peptide. These z(p)+ values can be rationalized by considering that the peptide charged groups are strongly associated with counterions in buffer solution at a given ionic strength. The partition coefficients theoretically derived using the z(p)+ values were in agreement with those deduced from the Gouy-Chapman formalism. Ultimately, from the z(p)+ values the molar free energies for the free and lipid-bound states of the peptides have been calculated.

  9. The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

    NASA Astrophysics Data System (ADS)

    Couvidat, F.; Sartelet, K.

    2014-01-01

    The Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model is designed to be modular with different user options depending on the computing time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption on the aqueous phase of particles, activity coefficients, phase separation). Each surrogate can be hydrophilic (condenses only on the aqueous phase of particles), hydrophobic (condenses only on the organic phase of particles) or both (condenses on both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC thermodynamic model for short-range interactions and with the AIOMFAC parameterization for medium and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium and a dynamic representation of the organic aerosol. In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol (OA) is not at equilibrium with the gas phase because the organic phase could be semi-solid (very viscous liquid phase). The condensation or evaporation of organic compounds could then be limited by the diffusion in the organic phase due to the high viscosity. A dynamic representation of secondary organic aerosols (SOA) is used with OA divided into layers, the first layer at the center of the particle (slowly reaches equilibrium) and the final layer near the interface with the gas phase (quickly reaches equilibrium).

  10. The 'Salting Out' Effect: Investigating the Influence of Both the Nature and Concentration of Salt on the Partition Coefficient of Butan-1,4-Dioic Acid

    ERIC Educational Resources Information Center

    McCullagh, John

    2018-01-01

    This sixth-form chemistry activity describes how students can use acid-base titrimetry to investigate how adding salt to the aqueous phase may change the value of the partition coefficient of an organic acid between water and 2-methylpropan-1-ol. While the presence of lithium chloride and sodium chloride increases the value of the partition…

  11. Novel medium-throughput technique for investigating drug-cyclodextrin complexation by pH-metric titration using the partition coefficient method.

    PubMed

    Dargó, Gergő; Boros, Krisztina; Péter, László; Malanga, Milo; Sohajda, Tamás; Szente, Lajos; Balogh, György T

    2018-05-05

    The present study was aimed to develop a medium-throughput screening technique for investigation of cyclodextrin (CD)-active pharmaceutical ingredient (API) complexes. Dual-phase potentiometric lipophilicity measurement, as gold standard technique, was combined with the partition coefficient method (plotting the reciprocal of partition coefficients of APIs as a function of CD concentration). A general equation was derived for determination of stability constants of 1:1 CD-API complexes (K 1:1,CD ) based on solely the changes of partition coefficients (logP o/w N -logP app N ), without measurement of the actual API concentrations. Experimentally determined logP value (-1.64) of 6-deoxy-6[(5/6)-fluoresceinylthioureido]-HPBCD (FITC-NH-HPBCD) was used to estimate the logP value (≈ -2.5 to -3) of (2-hydroxypropyl)-ß-cyclodextrin (HPBCD). The results suggested that the amount of HPBCD can be considered to be inconsequential in the octanol phase. The decrease of octanol volume due to the octanol-CD complexation was considered, thus a corrected octanol-water phase ratio was also introduced. The K 1:1,CD values obtained by this developed method showed a good accordance with the results from other orthogonal methods. Copyright © 2018 Elsevier B.V. All rights reserved.

  12. A novel method for the investigation of liquid/liquid distribution coefficients and interface permeabilities applied to the water-octanol-drug system.

    PubMed

    Stein, Paul C; di Cagno, Massimiliano; Bauer-Brandl, Annette

    2011-09-01

    In this work a new, accurate and convenient technique for the measurement of distribution coefficients and membrane permeabilities based on nuclear magnetic resonance (NMR) is described. This method is a novel implementation of localized NMR spectroscopy and enables the simultaneous analysis of the drug content in the octanol and in the water phase without separation. For validation of the method, the distribution coefficients at pH = 7.4 of four active pharmaceutical ingredients (APIs), namely ibuprofen, ketoprofen, nadolol, and paracetamol (acetaminophen), were determined using a classical approach. These results were compared to the NMR experiments which are described in this work. For all substances, the respective distribution coefficients found with the two techniques coincided very well. Furthermore, the NMR experiments make it possible to follow the distribution of the drug between the phases as a function of position and time. Our results show that the technique, which is available on any modern NMR spectrometer, is well suited to the measurement of distribution coefficients. The experiments present also new insight into the dynamics of the water-octanol interface itself and permit measurement of the interface permeability.

  13. Measurement of activity coefficients of mixtures by head-space gas chromatography: general procedure.

    PubMed

    Luis, Patricia; Wouters, Christine; Van der Bruggen, Bart; Sandler, Stanley I

    2013-08-09

    Head-space gas chromatography (HS-GC) is an applicable method to perform vapor-liquid equilibrium measurements and determine activity coefficients. However, the reproducibility of the data may be conditioned by the experimental procedure concerning to the automated pressure-balanced system. The study developed in this work shows that a minimum volume of liquid in the vial is necessary to ensure the reliability of the activity coefficients since it may become a parameter that influences the magnitude of the peak areas: the helium introduced during the pressurization step may produce significant variations of the results when too small volume of liquid is selected. The minimum volume required should thus be evaluated prior to obtain experimentally the concentration in the vapor phase and the activity coefficients. In this work, the mixture acetonitrile-toluene is taken as example, requiring a sample volume of more than 5mL (about more than 25% of the vial volume). The vapor-liquid equilibrium and activity coefficients of mixtures at different concentrations (0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9 molar fraction) and four temperatures (35, 45, 55 and 70°C) have been determined. Relative standard deviations (RSD) lower than 5% have been obtained, indicating the good reproducibility of the method when a sample volume larger than 5mL is used. Finally, a general procedure to measure activity coefficients by means of pressure-balanced head-space gas chromatography is proposed. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. Investigation of two-phase heat transfer coefficients of argon-freon cryogenic mixed refrigerants

    NASA Astrophysics Data System (ADS)

    Baek, Seungwhan; Lee, Cheonkyu; Jeong, Sangkwon

    2014-11-01

    Mixed refrigerant Joule Thomson refrigerators are widely used in various kinds of cryogenic systems these days. Although heat transfer coefficient estimation for a multi-phase and multi-component fluid in the cryogenic temperature range is necessarily required in the heat exchanger design of mixed refrigerant Joule Thomson refrigerators, it has been rarely discussed so far. In this paper, condensation and evaporation heat transfer coefficients of argon-freon mixed refrigerant are measured in a microchannel heat exchanger. A Printed Circuit Heat Exchanger (PCHE) with 340 μm hydraulic diameter has been developed as a compact microchannel heat exchanger and utilized in the experiment. Several two-phase heat transfer coefficient correlations are examined to discuss the experimental measurement results. The result of this paper shows that cryogenic two-phase mixed refrigerant heat transfer coefficients can be estimated by conventional two-phase heat transfer coefficient correlations.

  15. Predicting adsorption isotherms for aqueous organic micropollutants from activated carbon and pollutant properties.

    PubMed

    Li, Lei; Quinlivan, Patricia A; Knappe, Detlef R U

    2005-05-01

    A method based on the Polanyi-Dubinin-Manes (PDM) model is presented to predict adsorption isotherms of aqueous organic contaminants on activated carbons. It was assumed that trace organic compound adsorption from aqueous solution is primarily controlled by nonspecific dispersive interactions while water adsorption is controlled by specific interactions with oxygen-containing functional groups on the activated carbon surface. Coefficients describing the affinity of water for the activated carbon surface were derived from aqueous-phase methyl tertiary-butyl ether (MTBE) and trichloroethene (TCE) adsorption isotherm data that were collected with 12 well-characterized activated carbons. Over the range of oxygen contents covered by the adsorbents (approximately 0.8-10 mmol O/g dry, ash-free activated carbon), a linear relationship between water affinity coefficients and adsorbent oxygen content was obtained. Incorporating water affinity coefficients calculated from the developed relationship into the PDM model, isotherm predictions resulted that agreed well with experimental data for three adsorbents and two adsorbates [tetrachloroethene (PCE), cis-1,2-dichloroethene (DCE)] that were not used to calibrate the model.

  16. Measuring physical activity in preschoolers: Reliability and validity of The System for Observing Fitness Instruction Time for Preschoolers (SOFIT-P)

    PubMed Central

    Sharma, Shreela; Chuang, Ru-Jye; Skala, Katherine; Atteberry, Heather

    2012-01-01

    The purpose of this study is describe the initial feasibility, reliability, and validity of an instrument to measure physical activity in preschoolers using direct observation. The System for Observing Fitness Instruction Time for Preschoolers was developed and tested among 3- to 6-year-old children over fall 2008 for feasibility and reliability (Phase I, n=67) and in fall 2009 for concurrent validity (Phase II, n=27). Phase I showed that preschoolers spent >75% of their active time at preschool in light physical activity. The mean inter-observer agreements scores were ≥.75 for physical activity level and type. Correlation coefficients, measuring construct validity between the lesson context and physical activity types with and with the activity levels, were moderately strong. Phase II showed moderately strong correlations ranging from .50 to .54 between the System for Observing Fitness Instruction Time for Preschoolers and Actigraph accelerometers for physical activity levels. The System for Observing Fitness Instruction Time for Preschoolers shows promising initial results as a new method for measuring physical activity among preschoolers. PMID:22485071

  17. The behavior of Pt, Pd, Cu and Ni in the Se-sulfide system between 1050 and 700 °C and the role of Se in platinum-group elements fractionation in sulfide melts

    NASA Astrophysics Data System (ADS)

    Helmy, Hassan M.; Fonseca, Raúl O. C.

    2017-11-01

    The behavior of Pt, Pd, Ni and Cu in Se-sulfide system and the role of Se in platinum-group elements (PGE) fractionation have been experimentally investigated at temperatures between 1050 and 700 °C in evacuated silica tubes. At 1050 °C, Se partially partitions into a vapor phase. At 980 °C, monosulfide solid solution (mss) and sulfide melt are the only stable phases. No Pt or Pd-bearing discrete selenide phases form down to 700 °C. Instead cooperite (PtS) forms at 900 °C. Both mss and sulfide melt can accommodate wt.% levels of Se over the whole temperature range covered by the experiments. The addition of Se in the sulfide system leads to an increase in the activity coefficients of Ni and Pd in sulfide melt. This is reflected by an increase in the partition coefficients of Ni and Pd between mss and sulfide melt. The Pt-Se activity coefficient in sulfide melt is lower than that of Pt-S. Owing to selenium's high solubility in sulfides, there never become oversaturated in Se to the extent that discrete selenides form. As such, base metal sulfides are expected to control the geochemical behavior of Se in natural systems. Interestingly, partition coefficients for the platinum-group elements (Os, Ir, Ru, Pt, Rh, Pd) between mss and sulfide melt are undistinguishable regardless of whether Se is present or not. These results imply that Se plays little role in the fractionation of PGE as sulfide melt cools down and crystallize. Furthermore, our experimental results provide evidence that Se is volatile at magmatic temperature and is likely to be degassed like sulfur.

  18. ULF wave analysis and radial diffusion calculation using a global MHD model for the 17 March 2013 and 2015 storms

    NASA Astrophysics Data System (ADS)

    Li, Zhao; Hudson, Mary; Patel, Maulik; Wiltberger, Michael; Boyd, Alex; Turner, Drew

    2017-07-01

    The 17 March 2015 St. Patrick's Day Storm is the largest geomagnetic storm to date of Solar Cycle 24, with a Dst of -223 nT. The magnetopause moved inside geosynchronous orbit under high solar wind dynamic pressure and strong southward interplanetary magnetic field Bz causing loss; however, a subsequent drop in pressure allowed for rapid rebuilding of the radiation belts. The 17 March 2013 storm also shows similar effects on outer zone electrons: first, a rapid dropout due to inward motion of the magnetopause followed by rapid increase in flux above the prestorm level early in the recovery phase and a slow increase over the next 12 days. These phases can be seen in temporal evolution of the electron phase space density measured by the Energetic Particle, Composition, and Thermal Plasma Suite (ECT) instruments on Van Allen Probes. Using the Lyon-Fedder-Mobarry global MHD model driven by upstream solar wind measurements, we simulated both St. Patrick's Day 2013 and 2015 events, analyzing Lyon-Fedder-Mobarry electric and magnetic fields to calculate radial diffusion coefficients. These coefficients have been implemented in a radial diffusion code, using the measured electron phase space density following the local heating as the initial radial profile and outer boundary condition for subsequent temporal evolution over the next 12 days, beginning 18 March. Agreement with electron phase space density at 1000 MeV/G measured by the MagEIS component of the ECT instrument suite on Van Allen Probes was much improved using radial diffusion coefficients from the MHD simulations relative to coefficients parameterized by a global geomagnetic activity index.

  19. THE EFFECT OF ALKYL AMINE TYPE ON THE EXTRACTION OF NITRIC ACID AND NITROSYLRUTHENIUM NITRATO COMPLEXES

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Timmins, T.H.; Mason, E.A.

    1963-04-01

    An investigation of the solvent extraction characteristics of nitric acid and the nitrato complexes of nitrosylruthenium was conducted, using alkyl amines as extractants. The alkyl amines used were a primary amine Primene JMT, a tertiary amine trilaurylamine (TLA), and a quaternary amine Aliquat 336. The organic phase concentrations of HNO/sub 3/ resulting during extraction by alkyl amines were found to correlate well on the basis of the undissociated aqueous HNO/ sub 3/ activity for both salted (NaNO/sub 3/) and unsalted aqueous phases. The distribution ratios for Ru extraction showed better correlation on this basis than on the basis of aqueousmore » phase nitrate and nitric acid. The order of decreasing Ru extraction at low HNO/sub 3/ concentration (2N) was found to be Aliquat 336, TLA, and Primene JMT. At high HNO/sub 3/ concentration (9N). Primene JMT had the highest Ru extractability. Hapid dilution experiments were utilized to determine the number and aqueous phase concentrations of the extractable species of Ru, and the amine partition coefficients for the species. It was found that two Ru species are extractable, and the more extractable species is present in the aqueous phase at lower concentration than the less extractable species. The mole fractions of both species were found to increase with increasing HNO/sub 3/ concentration. The TLA partition coefficients for the extractable species were found to decrease with increasing HNO/sub 3/ concentration. The quaternary amine, Aliquat 336, was found to have partition coefficients an order of magnitude greater than the tertiary amine, TLA. Equations for the mole fractions and TLA partition coefficients in the region of HNO/sub 3/ concentration investigated were developed. (auth)« less

  20. Experimental Method Development for Estimating Solid-phase Diffusion Coefficients and Material/Air Partition Coefficients of SVOCs

    EPA Science Inventory

    The solid-phase diffusion coefficient (Dm) and material-air partition coefficient (Kma) are key parameters for characterizing the sources and transport of semivolatile organic compounds (SVOCs) in the indoor environment. In this work, a new experimental method was developed to es...

  1. Phase synchronization motion and neural coding in dynamic transmission of neural information.

    PubMed

    Wang, Rubin; Zhang, Zhikang; Qu, Jingyi; Cao, Jianting

    2011-07-01

    In order to explore the dynamic characteristics of neural coding in the transmission of neural information in the brain, a model of neural network consisting of three neuronal populations is proposed in this paper using the theory of stochastic phase dynamics. Based on the model established, the neural phase synchronization motion and neural coding under spontaneous activity and stimulation are examined, for the case of varying network structure. Our analysis shows that, under the condition of spontaneous activity, the characteristics of phase neural coding are unrelated to the number of neurons participated in neural firing within the neuronal populations. The result of numerical simulation supports the existence of sparse coding within the brain, and verifies the crucial importance of the magnitudes of the coupling coefficients in neural information processing as well as the completely different information processing capability of neural information transmission in both serial and parallel couplings. The result also testifies that under external stimulation, the bigger the number of neurons in a neuronal population, the more the stimulation influences the phase synchronization motion and neural coding evolution in other neuronal populations. We verify numerically the experimental result in neurobiology that the reduction of the coupling coefficient between neuronal populations implies the enhancement of lateral inhibition function in neural networks, with the enhancement equivalent to depressing neuronal excitability threshold. Thus, the neuronal populations tend to have a stronger reaction under the same stimulation, and more neurons get excited, leading to more neurons participating in neural coding and phase synchronization motion.

  2. Fully automated contour detection of the ascending aorta in cardiac 2D phase-contrast MRI.

    PubMed

    Codari, Marina; Scarabello, Marco; Secchi, Francesco; Sforza, Chiarella; Baselli, Giuseppe; Sardanelli, Francesco

    2018-04-01

    In this study we proposed a fully automated method for localizing and segmenting the ascending aortic lumen with phase-contrast magnetic resonance imaging (PC-MRI). Twenty-five phase-contrast series were randomly selected out of a large population dataset of patients whose cardiac MRI examination, performed from September 2008 to October 2013, was unremarkable. The local Ethical Committee approved this retrospective study. The ascending aorta was automatically identified on each phase of the cardiac cycle using a priori knowledge of aortic geometry. The frame that maximized the area, eccentricity, and solidity parameters was chosen for unsupervised initialization. Aortic segmentation was performed on each frame using active contouring without edges techniques. The entire algorithm was developed using Matlab R2016b. To validate the proposed method, the manual segmentation performed by a highly experienced operator was used. Dice similarity coefficient, Bland-Altman analysis, and Pearson's correlation coefficient were used as performance metrics. Comparing automated and manual segmentation of the aortic lumen on 714 images, Bland-Altman analysis showed a bias of -6.68mm 2 , a coefficient of repeatability of 91.22mm 2 , a mean area measurement of 581.40mm 2 , and a reproducibility of 85%. Automated and manual segmentation were highly correlated (R=0.98). The Dice similarity coefficient versus the manual reference standard was 94.6±2.1% (mean±standard deviation). A fully automated and robust method for identification and segmentation of ascending aorta on PC-MRI was developed. Its application on patients with a variety of pathologic conditions is advisable. Copyright © 2017 Elsevier Inc. All rights reserved.

  3. Decoupling the electrical conductivity and Seebeck coefficient in the RE2SbO2 compounds through local structural perturbations.

    PubMed

    Wang, Peng L; Kolodiazhnyi, Taras; Yao, Jinlei; Mozharivskyj, Yurij

    2012-01-25

    Compromise between the electrical conductivity and Seebeck coefficient limits the efficiency of chemical doping in the thermoelectric research. An alternative strategy, involving the control of a local crystal structure, is demonstrated to improve the thermoelectric performance in the RE(2)SbO(2) system. The RE(2)SbO(2) phases, adopting a disordered anti-ThCr(2)Si(2)-type structure (I4/mmm), were prepared for RE = La, Nd, Sm, Gd, Ho, and Er. By traversing the rare earth series, the lattice parameters of the RE(2)SbO(2) phases are gradually reduced, thus increasing chemical pressure on the Sb environment. As the Sb displacements are perturbed, different charge carrier activation mechanisms dominate the transport properties of these compounds. As a result, the electrical conductivity and Seebeck coefficient are improved simultaneously, while the number of charge carriers in the series remains constant. © 2012 American Chemical Society

  4. Silicon and Manganese Partition Between Slag and Metal Phases and Their Activities Pertinent to Ferromanganese and Silicomanganese Production

    NASA Astrophysics Data System (ADS)

    Cengizler, Hakan; Eric, R. Hurman

    Equilibrium between MnO-CaO-MgO-SiO2-Al2O3 slags and carbon saturated Mn-Si-Fe-C alloys was investigated under CO at 1500oC. Manganese and silicon activities were obtained by using the present data and the previously determined MnO and SiO2 activities of the slag. Quadratic multi-coefficient regression equations were developed for activity coefficients of manganese and silicon. The conclusions of this work are:(i)increase in the basicity and the CaO/Al2O3 ratios decreases the Mn distribution ratio,(ii)increase in the silica concentration and the MgO/CaO ratio increases the Mn distribution ratio, iii)carbon and manganese as well as carbon and silicon of the metal phase are inversely proportional,(iv)as Mn/Fe and Mn/Si ratio increases in the metal the carbon solubility increases,(v)decrease in the basicity increases the silicon content of the metal and (vi)increase in the silica content of the slag increases the silicon content of the metal and this effect is more pronounced at the higher Mn/Fe and Mn/Si ratios.

  5. Upper Extremity Muscle Activity During In-Phase and Anti-Phase Continuous Pushing Tasks.

    PubMed

    Gruevski, Kristina M; Hodder, Joanne N; Keir, Peter J

    2017-11-01

    To determine the effect of anti-phase, in-phase bimanual and unimanual simulated industrial pushing tasks and frequency on upper extremity muscle activity. Research investigating symmetrical (in-phase) and asymmetrical (anti-phase) pushing exertions is limited despite a high prevalence in industry. Fifteen female participants completed five pushing tasks using a dual handle apparatus at three frequencies: 15 cycles per minute (cpm), 30 cpm, and self-selected. Tasks included two bimanual symmetrical pushes (constrained and unconstrained), two bimanual asymmetrical pushes (reciprocating and continuous), and one right unimanual push. Surface electromyography (EMG) from the right anterior, middle, and posterior deltoid (AD, MD, and PD); right and left trapezius (RT and LT); right pectoralis major (PM); and right and left external obliques (REO and LEO) was collected and normalized to maximum voluntary effort. There was a task by frequency interaction in the AD, MD, PD, and RT ( p < .005), where activity in AD, MD, and PD was highest in the continuous task at 15 cpm, but activity was similar across task in 30 cpm and self-selected. Muscle activity coefficient of variation was lowest during continuous task across all frequencies. Continuous, anti-phase pushes and constrained, in-phase pushes had the highest muscle activity demands and the least amount of variability in muscle activity and therefore may present the greatest risk of injury. Anti-phase pushing is known to have a greater cognitive demand, and this study demonstrated that it also has a greater physical demand when performed continuously.

  6. Active latent heat storage with a screw heat exchanger - experimental results for heat transfer and concept for high pressure steam

    NASA Astrophysics Data System (ADS)

    Zipf, Verena; Willert, Daniel; Neuhäuser, Anton

    2016-05-01

    An innovative active latent heat storage concept was invented and developed at Fraunhofer ISE. It uses a screw heat exchanger (SHE) for the phase change during the transport of a phase change material (PCM) from a cold to a hot tank or vice versa. This separates heat transfer and storage tank in comparison to existing concepts. A test rig has been built in order to investigate the heat transfer coefficients of the SHE during melting and crystallization of the PCM. The knowledge of these characteristics is crucial in order to assess the performance of the latent heat storage in a thermal system. The test rig contains a double shafted SHE, which is heated or cooled with thermal oil. The overall heat transfer coefficient U and the convective heat transfer coefficient on the PCM side hPCM both for charging and discharging have been calculated based on the measured data. For charging, the overall heat transfer coefficient in the tested SHE was Uch = 308 W/m2K and for discharging Udis = 210 W/m2K. Based on the values for hPCM the overall heat transfer coefficients for a larger SHE with steam as heat transfer fluid and an optimized geometry were calculated with Uch = 320 W/m2K for charging and Udis = 243 W/m2K for discharging. For pressures as high as p = 100 bar, an SHE concept has been developed, which uses an organic fluid inside the flight of the SHE as working media. With this concept, the SHE can also be deployed for very high pressure, e.g. as storage in solar thermal power plants.

  7. Design of an all-optical fractional-order differentiator with terahertz bandwidth based on a fiber Bragg grating in transmission.

    PubMed

    Liu, Xin; Shu, Xuewen

    2017-08-20

    All-optical fractional-order temporal differentiators with bandwidths reaching terahertz (THz) values are demonstrated with transmissive fiber Bragg gratings. Since the designed fractional-order differentiator is a minimum phase function, the reflective phase of the designed function can be chosen arbitrarily. As examples, we first design several 0.5th-order differentiators with bandwidths reaching the THz range for comparison. The reflective phases of the 0.5th-order differentiators are chosen to be linear phase, quadratic phase, cubic phase, and biquadratic phase, respectively. We find that both the maximum coupling coefficient and the spatial resolution of the designed grating increase when the reflective phase varies from quadratic function to cubic function to biquadratic function. Furthermore, when the reflective phase is chosen to be a quadratic function, the obtained grating coupling coefficient and period are more likely to be achieved in practice. Then we design fractional-order differentiators with different orders when the reflective phase is chosen to be a quadratic function. We see that when the designed order of the differentiator increases, the obtained maximum coupling coefficient also increases while the oscillation of the coupling coefficient decreases. Finally, we give the numerical performance of the designed 0.5th-order differentiator by showing its temporal response and calculating its cross-correlation coefficient.

  8. Polymers as Reference Partitioning Phase: Polymer Calibration for an Analytically Operational Approach To Quantify Multimedia Phase Partitioning.

    PubMed

    Gilbert, Dorothea; Witt, Gesine; Smedes, Foppe; Mayer, Philipp

    2016-06-07

    Polymers are increasingly applied for the enrichment of hydrophobic organic chemicals (HOCs) from various types of samples and media in many analytical partitioning-based measuring techniques. We propose using polymers as a reference partitioning phase and introduce polymer-polymer partitioning as the basis for a deeper insight into partitioning differences of HOCs between polymers, calibrating analytical methods, and consistency checking of existing and calculation of new partition coefficients. Polymer-polymer partition coefficients were determined for polychlorinated biphenyls (PCBs), polycyclic aromatic hydrocarbons (PAHs), and organochlorine pesticides (OCPs) by equilibrating 13 silicones, including polydimethylsiloxane (PDMS) and low-density polyethylene (LDPE) in methanol-water solutions. Methanol as cosolvent ensured that all polymers reached equilibrium while its effect on the polymers' properties did not significantly affect silicone-silicone partition coefficients. However, we noticed minor cosolvent effects on determined polymer-polymer partition coefficients. Polymer-polymer partition coefficients near unity confirmed identical absorption capacities of several PDMS materials, whereas larger deviations from unity were indicated within the group of silicones and between silicones and LDPE. Uncertainty in polymer volume due to imprecise coating thickness or the presence of fillers was identified as the source of error for partition coefficients. New polymer-based (LDPE-lipid, PDMS-air) and multimedia partition coefficients (lipid-water, air-water) were calculated by applying the new concept of a polymer as reference partitioning phase and by using polymer-polymer partition coefficients as conversion factors. The present study encourages the use of polymer-polymer partition coefficients, recognizing that polymers can serve as a linking third phase for a quantitative understanding of equilibrium partitioning of HOCs between any two phases.

  9. A study of the liquid-vapor phase change of mercury based on irreversible thermodynamics.

    NASA Technical Reports Server (NTRS)

    Adt, R. R., Jr.; Hatsopoulos, G. N.; Bornhorst, W. J.

    1972-01-01

    The object of this work is to determine the transport coefficients which appear in linear irreversible-thermodynamic rate equations of a phase change. An experiment which involves the steady-state evaporation of mercury was performed to measure the principal transport coefficient appearing in the mass-rate equation and the coupling transport coefficient appearing in both the mass-rate equation and the energy-rate equation. The principal transport coefficient sigma, usually termed the 'condensation' or 'evaporation' coefficient, is found to be approximately 0.9, which is higher than that measured previously in condensation-of-mercury experiments. The experimental value of the coupling coefficient K does not agree with the value predicted from Schrage's kinetic analysis of the phase change. A modified kinetic analysis in which the Onsager reciprocal law and the conservation laws are invoked is presented which removes this discrepancy but which shows that the use of Schrage's equation for predicting mass rates of phase change is a good approximation.

  10. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model.

    PubMed

    Diaz-Rodriguez, Sebastian; Bozada, Samantha M; Phifer, Jeremy R; Paluch, Andrew S

    2016-11-01

    We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of [Formula: see text] log units (ranking 15 out of 62 entries), the correlation coefficient (R) was [Formula: see text] (ranking 35), and [Formula: see text] of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

  11. Effectively parameterizing dissipative particle dynamics using COSMO-SAC: A partition coefficient study

    NASA Astrophysics Data System (ADS)

    Saathoff, Jonathan

    2018-04-01

    Dissipative Particle Dynamics (DPD) provides a tool for studying phase behavior and interfacial phenomena for complex mixtures and macromolecules. Methods to quickly and automatically parameterize DPD greatly increase its effectiveness. One such method is to map predicted activity coefficients derived from COSMO-SAC onto DPD parameter sets. However, there are serious limitations to the accuracy of this mapping, including the inability of single DPD beads to reproduce asymmetric infinite dilution activity coefficients, the loss of precision when reusing parameters for different molecular fragments, and the error due to bonding beads together. This report describes these effects in quantitative detail and provides methods to mitigate much of their deleterious effects. This includes a novel approach to remove errors caused by bonding DPD beads together. Using these methods, logarithm hexane/water partition coefficients were calculated for 61 molecules. The root mean-squared error for these calculations was determined to be 0.14—a very low value—with respect to the final mapping procedure. Cognizance of the above limitations can greatly enhance the predictive power of DPD.

  12. [Thermodynamic forecasting of reagents composition for soils decontamination].

    PubMed

    Nikolaev, V P; Nikolaevskiĭ, V B; Chirkina, I V; Shcheglov, M Iu

    2009-01-01

    Based on thermodynamic studies, the authors conducted laboratory experiments on searching optimal composition of leaching reagents solution for soils decontamination, when contaminated with Cs-137, of activity coefficient for caesium sulfate microquantities in macrocomponents solutions. The method could be used for modelling the radionuclides phase equillibrium and relocations in soils.

  13. Partitioning studies of coal-tar constituents in a two-phase contaminated ground-water system

    USGS Publications Warehouse

    Rostad, C.E.; Pereira, W.E.; Hult, M.F.

    1985-01-01

    Organic compounds derived from coal-tar wastes in a contaminated aquifer in St. Louis Park, Minnesota, were identified, and their partition coefficients between the tar phase and aqueous phase were determined and compared with the corresponding n-octanol/water partition coefficients. Coal tar contains numerous polycyclic aromatic compounds, many of which are suspected carcinogens or mutagens. Groundwater contamination by these toxic compounds may pose an environmental health hazard in nearby public water-supply wells. Fluid samples from this aquifer developed two phases upon settling: an upper aqueous phase, and a lower oily-tar phase. After separating the phases, polycyclic aromatic compounds in each phase were isolated using complexation with N-methyl-2-pyrrolidone and identified by fused-silica capillary gas chromatography/mass spectrometry. Thirty-one of the polycyclic aromatic compounds were chosen for further study from four different classes: 12 polycyclic aromatic hydrocarbons, 10 nitrogen heterocycles, 5 sulfur heterocycles, and 4 oxygen heterocycles. Within each compound class, the tar/water partition coefficients of these compounds were reasonably comparable with the respective n-octanol/water partition coefficient.

  14. Phase retrieval in generalized optical interferometry systems.

    PubMed

    Farriss, Wesley E; Fienup, James R; Malhotra, Tanya; Vamivakas, A Nick

    2018-02-05

    Modal analysis of an optical field via generalized interferometry (GI) is a novel technique that treats said field as a linear superposition of transverse modes and recovers the amplitudes of modal weighting coefficients. We use phase retrieval by nonlinear optimization to recover the phase of these modal weighting coefficients. Information diversity increases the robustness of the algorithm by better constraining the solution. Additionally, multiple sets of random starting phase values assist the algorithm in overcoming local minima. The algorithm was able to recover nearly all coefficient phases for simulated fields consisting of up to 21 superpositioned Hermite Gaussian modes from simulated data and proved to be resilient to shot noise.

  15. Rapid analysis of dissolved methane, ethylene, acetylene and ethane using partition coefficients and headspace-gas chromatography.

    PubMed

    Lomond, Jasmine S; Tong, Anthony Z

    2011-01-01

    Analysis of dissolved methane, ethylene, acetylene, and ethane in water is crucial in evaluating anaerobic activity and investigating the sources of hydrocarbon contamination in aquatic environments. A rapid chromatographic method based on phase equilibrium between water and its headspace is developed for these analytes. The new method requires minimal sample preparation and no special apparatus except those associated with gas chromatography. Instead of Henry's Law used in similar previous studies, partition coefficients are used for the first time to calculate concentrations of dissolved hydrocarbon gases, which considerably simplifies the calculation involved. Partition coefficients are determined to be 128, 27.9, 1.28, and 96.3 at 30°C for methane, ethylene, acetylene, and ethane, respectively. It was discovered that the volume ratio of gas-to-liquid phase is critical to the accuracy of the measurements. The method performance can be readily improved by reducing the volume ratio of the two phases. Method validation shows less than 6% variation in accuracy and precision except at low levels of methane where interferences occur in ambient air. Method detection limits are determined to be in the low ng/L range for all analytes. The performance of the method is further tested using environmental samples collected from various sites in Nova Scotia.

  16. Role of colloidal material in the removal of 234Th in the Canada basin of the Arctic Ocean

    USGS Publications Warehouse

    Baskaran, M.; Swarzenski, P.W.; Porcelli, D.

    2003-01-01

    The phase partitioning of 234Th between dissolved ( 200m, general equilibrium existed between total 234Th and 238U. The inventory of SPM and the specific activity of particulate 234Th in the Canada Basin was about an order of magnitude higher than the profile reported for the Alpha Ridge ice camp station. This higher concentration of SPM in the southwestern Canada Basin is likely derived from ice-rafted sedimentary particles. Inventories of nutrients, and dissolved organic carbon and nitrogen in the upper 100 m of the Canada Basin are comparable to the other estimates for the central Arctic Ocean. Comparison of the mass concentrations of colloidal and filter-retained particulate matter as well as the activity of 234Th in these phases indicates that only a very small component of the colloidal material is actively involved in Th scavenging. Lower values of the conditional partition coefficient between the colloidal and dissolved phase indicate that the Arctic colloids are less reactive than colloidal material from other regions. The conditional partition coefficient between the filter-retained and dissolved phases (Kf) is generally higher than that for other regions, which is attributed to the higher complexation capacity of glacio-marine sedimentary particles in these waters. The 234Th-derived export of POC for the shelf and deep Canada Basin ranges between 5.6 and 6.5 mmol m-2 d-1, and is in agreement with other estimates reported for the central Arctic Ocean and Beaufort Sea. ?? 2003 Elsevier Ltd. All rights reserved.

  17. MR Enterography Assessment of Bowel Inflammation Severity in Crohn Disease Using the MR Index of Activity Score: Modifying Roles of DWI and Effects of Contrast Phases.

    PubMed

    Kim, Jin Sil; Jang, Hye Young; Park, Seong Ho; Kim, Kyung-Jo; Han, Kyunghwa; Yang, Suk-Kyun; Ye, Byong Duk; Park, Sang Hyoung; Lee, Jong Seok; Kim, Hyun Jin

    2017-05-01

    The purpose of this article is to appraise the use of the MR index of activity (MaRIA) score in evaluating Crohn disease (CD) on present-day MR enterography images, with an emphasis on determining the modifying roles of DWI and the effects of different contrast enhancement phases. Fifty patients prospectively underwent MR enterography, including DWI and enteric and portal phase scans, and ileocolonoscopy with segmental CD endoscopic index of severity (CDEIS) scoring within a week. Thirty-nine terminal ilea and 40 right-sided colons (mean [± SD] segmental CDEIS score, 14.3 ± 12.1) from 42 patients with CD (mean age, 27 ± 6.2 years) were finally analyzed by three independent readers. Original and modified (ulcer replaced with DWI grade) MaRIA scores were compared regarding their correlation with segmental CDEIS score, accuracy in diagnosing active (segmental CDEIS score ≥ 3) and severe (segmental CDEIS score ≥ 12) inflammation, and interobserver reproducibility. The primary analysis used portal phase data, and the agreement between portal and enteric phase scores was analyzed. MaRIA and modified MaRIA scores correlated similarly with CDEIS scores (r = 0.737 and 0.742; p = 0.387) and did not significantly differ in terms of AUC values for the diagnosis of active (0.909 and 0.903; p = 0.571) or severe (0.907 and 0.892; p = 0.443) inflammation. The intraclass correlation coefficient was significantly higher for modified MaRIA than for MaRIA (0.845 and 0.701; p < 0.001). The mean difference between portal and enteric phase scores (i.e., portal minus enteric) was 0.33-0.36 score points for individual readers, and the Bland-Altman repeatability coefficient was 0.9-1.42 score points. Interobserver reproducibility in evaluating the severity of bowel inflammation in CD using the MaRIA score can be improved by modification with DWI. MaRIA scoring provides steady results across enteric and portal phases.

  18. Frequency-degenerate phase-sensitive optical parametric amplification based on four-wave mixing in graphene–silicon slot waveguide

    NASA Astrophysics Data System (ADS)

    Li, Zhen; Liu, Hongjun; Huang, Nan; Wang, Zhaolu; Han, Jing

    2018-06-01

    The phase-sensitive amplification process of a hybrid graphene–silicon (HyGS) slot waveguide with trilayers of graphene is investigated in this paper. Numerical simulation shows that a relatively high extinction ratio (42 dB) is achieved, because of the ultrahigh nonlinear coefficients, with a waveguide length of only 680 µm. In addition, the graphene layer provides the possibility of modulating the phase status and gain of the output signal. This study is expected to be highly beneficial to applications such as integrated optics and graphene-related active optical devices.

  19. Mutual influence of molecular diffusion in gas and surface phases

    NASA Astrophysics Data System (ADS)

    Hori, Takuma; Kamino, Takafumi; Yoshimoto, Yuta; Takagi, Shu; Kinefuchi, Ikuya

    2018-01-01

    We develop molecular transport simulation methods that simultaneously deal with gas- and surface-phase diffusions to determine the effect of surface diffusion on the overall diffusion coefficients. The phenomenon of surface diffusion is incorporated into the test particle method and the mean square displacement method, which are typically employed only for gas-phase transport. It is found that for a simple cylindrical pore, the diffusion coefficients in the presence of surface diffusion calculated by these two methods show good agreement. We also confirm that both methods reproduce the analytical solution. Then, the diffusion coefficients for ink-bottle-shaped pores are calculated using the developed method. Our results show that surface diffusion assists molecular transport in the gas phase. Moreover, the surface tortuosity factor, which is known to be uniquely determined by physical structure, is influenced by the presence of gas-phase diffusion. This mutual influence of gas-phase diffusion and surface diffusion indicates that their simultaneous calculation is necessary for an accurate evaluation of the diffusion coefficients.

  20. Ring-shaped active mode-locked tunable laser using quantum-dot semiconductor optical amplifier

    NASA Astrophysics Data System (ADS)

    Zhang, Mingxiao; Wang, Yongjun; Liu, Xinyu

    2018-03-01

    In this paper, a lot of simulations has been done for ring-shaped active mode-locked lasers with quantum-dot semiconductor optical amplifier (QD-SOA). Based on the simulation model of QD-SOA, we discussed about the influence towards mode-locked waveform frequency and pulse caused by QD-SOA maximum mode peak gain, active layer loss coefficient, bias current, incident light pulse, fiber nonlinear coefficient. In the meantime, we also take the tunable performance of the laser into consideration. Results showed QD-SOA a better performance than original semiconductor optical amplifier (SOA) in recovery time, line width, and nonlinear coefficients, which makes it possible to output a locked-mode impulse that has a higher impulse power, narrower impulse width as well as the phase is more easily controlled. After a lot of simulations, this laser can realize a 20GHz better locked-mode output pulse after 200 loops, where the power is above 17.5mW, impulse width is less than 2.7ps, moreover, the tunable wavelength range is between 1540nm-1580nm.

  1. Aspects of nonviral gene therapy: correlation of molecular parameters with lipoplex structure and transfection efficacy in pyridinium-based cationic lipids.

    PubMed

    Parvizi, Paria; Jubeli, Emile; Raju, Liji; Khalique, Nada Abdul; Almeer, Ahmed; Allam, Hebatalla; Manaa, Maryem Al; Larsen, Helge; Nicholson, David; Pungente, Michael D; Fyles, Thomas M

    2014-01-30

    This study seeks correlations between the molecular structures of cationic and neutral lipids, the lipid phase behavior of the mixed-lipid lipoplexes they form with plasmid DNA, and the transfection efficacy of the lipoplexes. Synthetic cationic pyridinium lipids were co-formulated (1:1) with the cationic lipid 1,2-dimyristoyl-sn-glycero-3-ethylphosphocholine (EPC), and these lipids were co-formulated (3:2) with the neutral lipids 1,2-dioleoyl-sn-glycero-3-phosphatidylethanolamine (DOPE) or cholesterol. All lipoplex formulations exhibited plasmid DNA binding and a level of protection from DNase I degradation. Composition-dependent transfection (beta-galactosidase and GFP) and cytotoxicity was observed in Chinese hamster ovarian-K1 cells. The most active formulations containing the pyridinium lipids were less cytotoxic but of comparable activity to a Lipofectamine 2000™ control. Molecular structure parameters and partition coefficients were calculated for all lipids using fragment additive methods. The derived shape parameter values correctly correlated with observed hexagonal lipid phase behavior of lipoplexes as derived from small-angle X-ray scattering experiments. A transfection index applicable to hexagonal phase lipoplexes derived from calculated parameters of the lipid mixture (partition coefficient, shape parameter, lipoplex packing) produced a direct correlation with transfection efficiency. Copyright © 2013 Elsevier B.V. All rights reserved.

  2. Spin Diffusion Coefficient of A1-PHASE of Superfluid 3He at Low Temperatures

    NASA Astrophysics Data System (ADS)

    Afzali, R.; Pashaee, F.

    The spin diffusion coefficient tensor of the A1-phase of superfluid 3He at low temperatures and melting pressure is calculated using the Boltzmann equation approach and Pfitzner procedure. Then considering Bogoliubov-normal interaction, we show that the total spin diffusion is proportional to 1/T2, the spin diffusion coefficient of superfluid component D\\uparrowxzxz is proportional to T-2, and the spin diffusion coefficient of super-fluid component D\\uparrowxxxx (=D\\uarrowxyxy) is independent of temperature. Furthermore, it is seen that superfluid components play an important role in spin diffusion of the A1-phase.

  3. Extensive database of liquid phase diffusion coefficients of some frequently used test molecules in reversed-phase liquid chromatography and hydrophilic interaction liquid chromatography.

    PubMed

    Song, Huiying; Vanderheyden, Yoachim; Adams, Erwin; Desmet, Gert; Cabooter, Deirdre

    2016-07-15

    Diffusion plays an important role in all aspects of band broadening in chromatography. An accurate knowledge of molecular diffusion coefficients in different mobile phases is therefore crucial in fundamental column performance studies. Correlations available in literature, such as the Wilke-Chang equation, can provide good approximations of molecular diffusion under reversed-phase conditions. However, these correlations have been demonstrated to be less accurate for mobile phases containing a large percentage of acetonitrile, as is the case in hydrophilic interaction liquid chromatography. A database of experimentally measured molecular diffusion coefficients of some 45 polar and apolar compounds that are frequently used as test molecules under hydrophilic interaction liquid chromatography and reversed-phase conditions is therefore presented. Special attention is given to diffusion coefficients of polar compounds obtained in large percentages of acetonitrile (>90%). The effect of the buffer concentration (5-10mM ammonium acetate) on the obtained diffusion coefficients is investigated and is demonstrated to mainly influence the molecular diffusion of charged molecules. Diffusion coefficients are measured using the Taylor-Aris method and hence deduced from the peak broadening of a solute when flowing through a long open tube. The validity of the set-up employed for the measurement of the diffusion coefficients is demonstrated by ruling out the occurrence of longitudinal diffusion, secondary flow interactions and extra-column effects, while it is also shown that radial equilibration in the 15m long capillary is effective. Copyright © 2016 Elsevier B.V. All rights reserved.

  4. Improved power control using optimal adjustable coefficients for three-phase photovoltaic inverter under unbalanced grid voltage.

    PubMed

    Wang, Qianggang; Zhou, Niancheng; Lou, Xiaoxuan; Chen, Xu

    2014-01-01

    Unbalanced grid faults will lead to several drawbacks in the output power quality of photovoltaic generation (PV) converters, such as power fluctuation, current amplitude swell, and a large quantity of harmonics. The aim of this paper is to propose a flexible AC current generation method by selecting coefficients to overcome these problems in an optimal way. Three coefficients are brought in to tune the output current reference within the required limits of the power quality (the current harmonic distortion, the AC current peak, the power fluctuation, and the DC voltage fluctuation). Through the optimization algorithm, the coefficients can be determined aiming to generate the minimum integrated amplitudes of the active and reactive power references with the constraints of the inverter current and DC voltage fluctuation. Dead-beat controller is utilized to track the optimal current reference in a short period. The method has been verified in PSCAD/EMTDC software.

  5. Improved Power Control Using Optimal Adjustable Coefficients for Three-Phase Photovoltaic Inverter under Unbalanced Grid Voltage

    PubMed Central

    Wang, Qianggang; Zhou, Niancheng; Lou, Xiaoxuan; Chen, Xu

    2014-01-01

    Unbalanced grid faults will lead to several drawbacks in the output power quality of photovoltaic generation (PV) converters, such as power fluctuation, current amplitude swell, and a large quantity of harmonics. The aim of this paper is to propose a flexible AC current generation method by selecting coefficients to overcome these problems in an optimal way. Three coefficients are brought in to tune the output current reference within the required limits of the power quality (the current harmonic distortion, the AC current peak, the power fluctuation, and the DC voltage fluctuation). Through the optimization algorithm, the coefficients can be determined aiming to generate the minimum integrated amplitudes of the active and reactive power references with the constraints of the inverter current and DC voltage fluctuation. Dead-beat controller is utilized to track the optimal current reference in a short period. The method has been verified in PSCAD/EMTDC software. PMID:25243215

  6. Separation Anxiety: An in-Class Game Designed to Help Students Discover Chromatography

    ERIC Educational Resources Information Center

    Samide, Michael J.

    2008-01-01

    An in-class activity has been developed to assist students in discovering chromatographic separations. Designed on the basis of plate theory, the game has students use instructor-provided partition coefficients to establish equilibrium for two different items between a stationary and mobile phase. As students work through equilibration and mobile…

  7. An orientation sensitive approach in biomolecule interaction quantitative structure-activity relationship modeling and its application in ion-exchange chromatography.

    PubMed

    Kittelmann, Jörg; Lang, Katharina M H; Ottens, Marcel; Hubbuch, Jürgen

    2017-01-27

    Quantitative structure-activity relationship (QSAR) modeling for prediction of biomolecule parameters has become an established technique in chromatographic purification process design. Unfortunately available descriptor sets fail to describe the orientation of biomolecules and the effects of ionic strength in the mobile phase on the interaction with the stationary phase. The literature describes several special descriptors used for chromatographic retention modeling, all of these do not describe the screening of electrostatic potential by the mobile phase in use. In this work we introduce two new approaches of descriptor calculations, namely surface patches and plane projection, which capture an oriented binding to charged surfaces and steric hindrance of the interaction with chromatographic ligands with regard to electrostatic potential screening by mobile phase ions. We present the use of the developed descriptor sets for predictive modeling of Langmuir isotherms for proteins at different pH values between pH 5 and 10 and varying ionic strength in the range of 10-100mM. The resulting model has a high correlation of calculated descriptors and experimental results, with a coefficient of determination of 0.82 and a predictive coefficient of determination of 0.92 for unknown molecular structures and conditions. The agreement of calculated molecular interaction orientations with both, experimental results as well as molecular dynamic simulations from literature is shown. The developed descriptors provide the means for improved QSAR models of chromatographic processes, as they reflect the complex interactions of biomolecules with chromatographic phases. Copyright © 2016 Elsevier B.V. All rights reserved.

  8. The preparation and characterization of monomethoxypoly(ethylene glycol)-b-poly-DL-lactide microcapsules containing bovine hemoglobin.

    PubMed

    Meng, Fan-Tao; Zhang, Wan-Zhong; Ma, Guang-Hui; Su, Zhi-Guo

    2003-08-01

    Methoxypoly(ethylene glycol)-b-poly-DL-lactide (PELA) microcapsules containing bovine hemoglobin (bHb) were prepared by a W/O/W double emulsion-solvent diffusion process. bHb solution was used as the internal aqueous phase, PELA/organic solvent as the oil phase, and polyvinyl alcohol (PVA) solution as the external aqueous phase. This W/O/W double emulsion was added into a large volume of water (solidification solution) to allow organic solvent to diffuse into water. The optimum preparative condition for PELA microcapsules loaded with bovine hemoglobin was investigated. It was found that homogenization rate, type of organic solvent, and volume of the solidification solution influenced the activity of bovine hemoglobin encapsulated. When the homogenization rate was lower than 9000 rpm and ethyl acetate was used as the organic solvent, there was no significant influence on the activity of hemoglobin. High homogenization rate as 12 000 rpm decreased the P50 and Hill coefficient. Increasing the volume of solidification solution had an effect of improving the activity of microencapsulated hemoglobin. The composition of the PELA had the most important influence on the success of encapsulation. Microcapsules fabricated by PELA with MPEG2k block (molecular weight of MPEG block: 2000) achieved a high entrapment efficiency of 90%, better than PL A homopolymer and PELA with MPEG5k blocks. Hemoglobin microcapsules with native loading oxygen activity (P50 = 26.0 mmHg, Hill coefficient = 2.4), mean size of about 10 microm, and high entrapment efficiency (ca. 93%) were obtained at the optimum condition.

  9. Effect of concentration dependence of the diffusion coefficient on homogenization kinetics in multiphase binary alloy systems

    NASA Technical Reports Server (NTRS)

    Tenney, D. R.; Unnam, J.

    1978-01-01

    Diffusion calculations were performed to establish the conditions under which concentration dependence of the diffusion coefficient was important in single, two, and three phase binary alloy systems. Finite-difference solutions were obtained for each type of system using diffusion coefficient variations typical of those observed in real alloy systems. Solutions were also obtained using average diffusion coefficients determined by taking a logarithmic average of each diffusion coefficient variation considered. The constant diffusion coefficient solutions were used as reference in assessing diffusion coefficient variation effects. Calculations were performed for planar, cylindrical, and spherical geometries in order to compare the effect of diffusion coefficient variations with the effect of interface geometries. In most of the cases considered, the diffusion coefficient of the major-alloy phase was the key parameter that controlled the kinetics of interdiffusion.

  10. Determination of the diffusion coefficient and phase-transfer rate parameter in LaNi{sub 5} and MmNi{sub 3.6}Co{sub 0.8}Mn{sub 0.4}Al{sub 0.3} using microelectrodes

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lundqvist, A.; Lindbergh, G.

    1998-11-01

    A potential-step method for determining the diffusion coefficient and phase-transfer parameter in metal hydrides by using microelectrodes was investigated. It was shown that a large potential step is not enough to ensure a completely diffusion-limited mass transfer if a surface-phase transfer reaction takes place at a finite rate. It was shown, using a kinetic expression for the surface phase-transfer reaction, that the slope of the logarithm of the current vs. time curve will be constant both in the case of the mass-transfer limited by diffusion or by diffusion and a surface-phase transfer. The diffusion coefficient and phase-transfer rate parameter weremore » accurately determined for MmNi{sub 3.6}Co{sub 0.8}Mn{sub 0.4}Al{sub 0.3} using a fit to the whole transient. The diffusion coefficient was found to be (1.3 {+-} 0.3) {times} 10{sup {minus}13} m{sup 2}/s. The fit was good and showed that a pure diffusion model was not enough to explain the observed transient. The diffusion coefficient and phase-transfer rate parameter were also estimated for pure LaNi{sub 5}. A fit of the whole curve showed that neither a pure diffusion model nor a model including phase transfer could explain the whole transient.« less

  11. Influence of the composition and high shear stresses on the structure and properties of hybrid materials based on starch and synthetic copolymer.

    PubMed

    Burmistrov, V A; Lipatova, I M; Losev, N V; Rodicheva, J A; Koifman, O I

    2018-09-15

    The method of mechanical activation in the rotor-stator device was used to combine the starch hydrogel and the latex of the synthetic copolymer. The compatibility of the components was found to improve consistently by the preliminary mechanoactivation of the starch gel and the joint activation of the mixturs. The joint activation was shown to promote the crystallization of starch and the amorphous phase ordering of the composite. An increase in the starch content and co-activation were found to result in rise in the Young's modulus and tensile strength, but joint activation ensures an increase in the elasticity of the samples. The kinetic parameters of moisture transfer through composite films were estimated. A distinct compensative effect was found, consisted in a significant increase in the sorption coefficient and a decrease in the diffusion coefficient with increasing starch content. Copyright © 2018 Elsevier Ltd. All rights reserved.

  12. An attempt to evaluate the effect of vitamin K3 using as an enhancer of anticancer agents.

    PubMed

    Matzno, Sumio; Yamaguchi, Yuka; Akiyoshi, Takeshi; Nakabayashi, Toshikatsu; Matsuyama, Kenji

    2008-06-01

    The possibility of vitamin K3 (VK3) as an anticancer agent was assessed. VK3 dose-dependently diminished the cell viability (measured as esterase activity) with IC50 of 13.7 microM and Hill coefficient of 3.1 in Hep G2 cells. It also decreased the population of S phase and arrested cell cycle in the G2/M phase in a dose-dependent manner. G2/M arrest was regulated by the increment of cyclin A/cdk1 and cyclin A/cdk2 complex, and contrasting cyclin B/cdk1 complex decrease. Finally, combined application demonstrated that VK3 significantly enhanced the cytotoxicity of etoposide, a G2 phase-dependent anticancer agent, whereas it reduced the cytotoxic activity of irinotecan, a S phase-dependent agent. These findings suggest that VK3 induces G2/M arrest by inhibition of cyclin B/cdk1 complex formation, and is thus useful as an enhancer of G2 phase-dependent drugs in hepatic cancer chemotherapy.

  13. Analysis of stimulus-related activity in rat auditory cortex using complex spectral coefficients

    PubMed Central

    Krause, Bryan M.

    2013-01-01

    The neural mechanisms of sensory responses recorded from the scalp or cortical surface remain controversial. Evoked vs. induced response components (i.e., changes in mean vs. variance) are associated with bottom-up vs. top-down processing, but trial-by-trial response variability can confound this interpretation. Phase reset of ongoing oscillations has also been postulated to contribute to sensory responses. In this article, we present evidence that responses under passive listening conditions are dominated by variable evoked response components. We measured the mean, variance, and phase of complex time-frequency coefficients of epidurally recorded responses to acoustic stimuli in rats. During the stimulus, changes in mean, variance, and phase tended to co-occur. After the stimulus, there was a small, low-frequency offset response in the mean and modest, prolonged desynchronization in the alpha band. Simulations showed that trial-by-trial variability in the mean can account for most of the variance and phase changes observed during the stimulus. This variability was state dependent, with smallest variability during periods of greatest arousal. Our data suggest that cortical responses to auditory stimuli reflect variable inputs to the cortical network. These analyses suggest that caution should be exercised when interpreting variance and phase changes in terms of top-down cortical processing. PMID:23657279

  14. Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

    NASA Astrophysics Data System (ADS)

    Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

    2016-11-01

    We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

  15. Relationships of the phase velocity with the microarchitectural parameters in bovine trabecular bone in vitro: Application of a stratified model

    NASA Astrophysics Data System (ADS)

    Lee, Kang Il

    2012-08-01

    The present study aims to provide insight into the relationships of the phase velocity with the microarchitectural parameters in bovine trabecular bone in vitro. The frequency-dependent phase velocity was measured in 22 bovine femoral trabecular bone samples by using a pair of transducers with a diameter of 25.4 mm and a center frequency of 0.5 MHz. The phase velocity exhibited positive correlation coefficients of 0.48 and 0.32 with the ratio of bone volume to total volume and the trabecular thickness, respectively, but a negative correlation coefficient of -0.62 with the trabecular separation. The best univariate predictor of the phase velocity was the trabecular separation, yielding an adjusted squared correlation coefficient of 0.36. The multivariate regression models yielded adjusted squared correlation coefficients of 0.21-0.36. The theoretical phase velocity predicted by using a stratified model for wave propagation in periodically stratified media consisting of alternating parallel solid-fluid layers showed reasonable agreements with the experimental measurements.

  16. Precancerous esophageal epithelia are associated with significantly increased scattering coefficients

    PubMed Central

    Su, Jing-Wei; Lin, Yang-Hsien; Chiang, Chun-Ping; Lee, Jang-Ming; Hsieh, Chao-Mao; Hsieh, Min-Shu; Yang, Pei-Wen; Wang, Chen-Ping; Tseng, Ping-Huei; Lee, Yi-Chia; Sung, Kung-Bin

    2015-01-01

    The progression of epithelial precancers into cancer is accompanied by changes of tissue and cellular structures in the epithelium. Correlations between the structural changes and scattering coefficients of esophageal epithelia were investigated using quantitative phase images and the scattering-phase theorem. An ex vivo study of 14 patients demonstrated that the average scattering coefficient of precancerous epithelia was 37.8% higher than that of normal epithelia from the same patient. The scattering coefficients were highly correlated with morphological features including the cell density and the nuclear-to-cytoplasmic ratio. A high interpatient variability in scattering coefficients was observed and suggests identifying precancerous lesions based on the relative change in scattering coefficients. PMID:26504630

  17. [Prediction of soil adsorption coefficients of organic compounds in a wide range of soil types by soil column liquid chromatography].

    PubMed

    Guo, Rongbo; Chen, Jiping; Zhang, Qing; Wu, Wenzhong; Liang, Xinmiao

    2004-01-01

    Using the methanol-water mixtures as mobile phases of soil column liquid chromatography (SCLC), prediction of soil adsorption coefficients (K(d)) by SCLC was validated in a wide range of soil types. The correlations between the retention factors measured by SCLC and soil adsorption coefficients measured by batch experiments were studied for five soils with different properties, i.e., Eurosoil 1#, 2#, 3#, 4# and 5#. The results show that good correlations existed between the retention factors and soil adsorption coefficients for Eurosoil 1#, 2#, 3# and 4#. For Eurosoil 5# which has a pH value of near 3, the correlation between retention factors and soil adsorption coefficients was unsatisfactory using methanol-water as mobile phase of SCLC. However, a good correlation was obtained using a methanol-buffer mixture with pH 3 as the mobile phase. This study proved that the SCLC is suitable for the prediction of soil adsorption coefficients.

  18. Gas-phase rate coefficients for the OH + n-, i-, s-, and t-butanol reactions measured between 220 and 380 K: non-Arrhenius behavior and site-specific reactivity.

    PubMed

    McGillen, Max R; Baasandorj, Munkhbayar; Burkholder, James B

    2013-06-06

    Butanol (C4H9OH) is a potential biofuel alternative in fossil fuel gasoline and diesel formulations. The usage of butanol would necessarily lead to direct emissions into the atmosphere; thus, an understanding of its atmospheric processing and environmental impact is desired. Reaction with the OH radical is expected to be the predominant atmospheric removal process for the four aliphatic isomers of butanol. In this work, rate coefficients, k, for the gas-phase reaction of the n-, i-, s-, and t-butanol isomers with the OH radical were measured under pseudo-first-order conditions in OH using pulsed laser photolysis to produce OH radicals and laser induced fluorescence to monitor its temporal profile. Rate coefficients were measured over the temperature range 221-381 K at total pressures between 50 and 200 Torr (He). The reactions exhibited non-Arrhenius behavior over this temperature range and no dependence on total pressure with k(296 K) values of (9.68 ± 0.75), (9.72 ± 0.72), (8.88 ± 0.69), and (1.04 ± 0.08) (in units of 10(-12) cm(3) molecule(-1) s(-1)) for n-, i-, s-, and t-butanol, respectively. The quoted uncertainties are at the 2σ level and include estimated systematic errors. The observed non-Arrhenius behavior is interpreted here to result from a competition between the available H-atom abstraction reactive sites, which have different activation energies and pre-exponential factors. The present results are compared with results from previous kinetic studies, structure-activity relationships (SARs), and theoretical calculations and the discrepancies are discussed. Results from this work were combined with available high temperature (1200-1800 K) rate coefficient data and room temperature reaction end-product yields, where available, to derive a self-consistent site-specific set of reaction rate coefficients of the form AT(n) exp(-E/RT) for use in atmospheric and combustion chemistry modeling.

  19. Simultaneous estimation of multiple phases in digital holographic interferometry using state space analysis

    NASA Astrophysics Data System (ADS)

    Kulkarni, Rishikesh; Rastogi, Pramod

    2018-05-01

    A new approach is proposed for the multiple phase estimation from a multicomponent exponential phase signal recorded in multi-beam digital holographic interferometry. It is capable of providing multidimensional measurements in a simultaneous manner from a single recording of the exponential phase signal encoding multiple phases. Each phase within a small window around each pixel is appproximated with a first order polynomial function of spatial coordinates. The problem of accurate estimation of polynomial coefficients, and in turn the unwrapped phases, is formulated as a state space analysis wherein the coefficients and signal amplitudes are set as the elements of a state vector. The state estimation is performed using the extended Kalman filter. An amplitude discrimination criterion is utilized in order to unambiguously estimate the coefficients associated with the individual signal components. The performance of proposed method is stable over a wide range of the ratio of signal amplitudes. The pixelwise phase estimation approach of the proposed method allows it to handle the fringe patterns that may contain invalid regions.

  20. Colloidal mode of transport in the Potomac River watershed

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Maher, I.L.; Foster, G.D.

    1995-12-31

    Similarly to the particulate phase the colloidal phase may play an important role in the organic contaminant transport downstream the river. The colloidal phase consisting of microparticles and micromolecules which are small enough to be mobile and large enough to attract pollutants can absorb nonpolar organic compounds similarly as do soil and sediment particles. To test the hypothesis three river water samples have been analyzed for PAH content in the dissolved, the colloidal, and the particulate phase. The first sample was collected at the Blue Ridge province of Potomac River watershed, at Point of Rocks, the second one in themore » Pidmont province, at Riverbend Park, and the third sample at Coastal Plane, at Dyke Marsh (Belle Heven marina). In the laboratory environment each water sample was prefiltered to separate the particulate phase form the dissolved and colloidal phase. One part of the prefiltered water sample was ultrafiltered to separate colloids while the second part of the water was Goulden extracted. The separated colloidal phase was liquid-liquid extracted (LLE) while filters containing the suspended solids were Soxhlet extracted. The extracts of the particulate phase, the colloidal phase, and the dissolved plus colloidal phase were analyzed for selected PAHs via GC/MS. It is planned that concentrations of selected PAHs in three phases will be used for calculations of the partition coefficients, the colloid/dissolved partition coefficient and the particle/dissolved partition coefficient. Both partition coefficients will be compared to define the significance of organic contaminant transport by aquatic colloids.« less

  1. Youth Oriented Activity Trackers: Comprehensive Laboratory- and Field-Based Validation

    PubMed Central

    2017-01-01

    Background Commercial activity trackers are growing in popularity among adults and some are beginning to be marketed to children. There is, however, a paucity of independent research examining the validity of these devices to detect physical activity of different intensity levels. Objectives The purpose of this study was to determine the validity of the output from 3 commercial youth-oriented activity trackers in 3 phases: (1) orbital shaker, (2) structured indoor activities, and (3) 4 days of free-living activity. Methods Four units of each activity tracker (Movband [MB], Sqord [SQ], and Zamzee [ZZ]) were tested in an orbital shaker for 5-minutes at three frequencies (1.3, 1.9, and 2.5 Hz). Participants for Phase 2 (N=14) and Phase 3 (N=16) were 6-12 year old children (50% male). For Phase 2, participants completed 9 structured activities while wearing each tracker, the ActiGraph GT3X+ (AG) research accelerometer, and a portable indirect calorimetry system to assess energy expenditure (EE). For Phase 3, participants wore all 4 devices for 4 consecutive days. Correlation coefficients, linear models, and non-parametric statistics evaluated the criterion and construct validity of the activity tracker output. Results Output from all devices was significantly associated with oscillation frequency (r=.92-.99). During Phase 2, MB and ZZ only differentiated sedentary from light intensity (P<.01), whereas the SQ significantly differentiated among all intensity categories (all comparisons P<.01), similar to AG and EE. During Phase 3, AG counts were significantly associated with activity tracker output (r=.76, .86, and .59 for the MB, SQ, and ZZ, respectively). Conclusions Across study phases, the SQ demonstrated stronger validity than the MB and ZZ. The validity of youth-oriented activity trackers may directly impact their effectiveness as behavior modification tools, demonstrating a need for more research on such devices. PMID:28724509

  2. Phase equilibrium measurements on nine binary mixtures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wilding, W.V.; Giles, N.F.; Wilson, L.C.

    1996-11-01

    Phase equilibrium measurements have been performed on nine binary mixtures. The PTx method was used to obtain vapor-liquid equilibrium data for the following systems at two temperatures each: (aminoethyl)piperazine + diethylenetriamine; 2-butoxyethyl acetate + 2-butoxyethanol; 2-methyl-2-propanol + 2-methylbutane; 2-methyl-2-propanol + 2-methyl-2-butene; methacrylonitrile + methanol; 1-chloro-1,1-difluoroethane + hydrogen chloride; 2-(hexyloxy)ethanol + ethylene glycol; butane + ammonia; propionaldehyde + butane. Equilibrium vapor and liquid phase compositions were derived form the PTx data using the Soave equation of state to represent the vapor phase and the Wilson or the NRTL activity coefficient model to represent the liquid phase. A large immiscibility region existsmore » in the butane + ammonia system at 0 C. Therefore, separate vapor-liquid-liquid equilibrium measurements were performed on this system to more precisely determine the miscibility limits and the composition of the vapor phase in equilibrium with the two liquid phases.« less

  3. Structure-activity relationships to estimate the effective Henry's law coefficients of organics of atmospheric interest

    NASA Astrophysics Data System (ADS)

    Raventos-Duran, Teresa; Valorso, Richard; Aumont, Bernard; Camredon, Marie

    2010-05-01

    The oxidation of volatile organic compounds emitted in the atmosphere involves complex reaction mechanisms which leads to the formation of oxygenated organic intermediates, usually denoted as secondary organics. The fate of these secondary organics remains poorly quantified due to a lack of information about their speciation, distribution and evolution in the gas and condensed phases. A significant fraction of secondary organics may dissolve into the tropospheric aqueous phase owing to the presence of polar moieties generated during the oxidation processes. The partitioning of organics between the gas and the aqueous atmospheric phases is usually described in the basis of Henry's law. Atmospheric models require a knowledge of the Henry's law coefficient (H) for every water soluble organic species described in the chemical mechanism. Methods that can predict reliable H values for the vast number of organic compounds are therefore required. We have compiled a data set of experimental Henry's law constants for compounds bearing functional groups of atmospheric relevance. This data set was then used to develop GROMHE, a structure activity relationship to predict H values based on a group contribution approach. We assessed its performance with two other available estimation methods. The results show that for all these methods the reliability of the estimates decreases with increasing solubility. We discuss differences between methods and found that GROMHE had greater prediction ability.

  4. Thermal electron attachment to chlorinated alkenes in the gas phase

    NASA Astrophysics Data System (ADS)

    Wnorowski, K.; Wnorowska, J.; Michalczuk, B.; Jówko, A.; Barszczewska, W.

    2017-01-01

    This paper reports the measurements of the rate coefficients and the activation energies of the electron capture processes with various chlorinated alkenes. The electron attachment processes in the mixtures of chlorinated alkenes with carbon dioxide have been investigated using a Pulsed Townsend technique. This study has been performed in the temperature range (298-378) K. The obtained rate coefficients more or less depended on temperature in accordance to Arrhenius equation. The activation energies (Ea's) were determined from the fit to the experimental data points with function ln(k) = ln(A) - Ea/kBT. The rate coefficients at 298 K were equal to 1.0 × 10-10 cm3 s-1, 2.2 × 10-11 cm3 s-1, 1.6 × 10-9 cm3 s-1, 4.4 × 10-8 cm3 s-1, 2.9 × 10-12 cm3 s-1 and 7.3 × 10-12 cm3 s-1 and activation energies were: 0.27 eV, 0.26 eV, 0.25 eV, 0.21 eV, 0.55 eV and 0.42 eV, for trans-1,2-dichloroethylene, cis-1,2-dichloroethylene, trichloroethylene, tetrachloroethylene, 2-chloropropene, 3-chloropropene respectively.

  5. Performance evaluation of Mn and Fe doped SrCo0.9Nb0.1O3-δ cathode for IT-SOFC application

    NASA Astrophysics Data System (ADS)

    Bele, Lokesh; Lenka, R. K.; Patro, P. K.; Muhmood, L.; Mahata, T.; Sinha, P. K.

    2018-02-01

    Cathode materials of Mn and Fe doped SrCo0.9Nb0.1O3-δ, are synthesized by solid state route for intermediate temperature fuel cell applications. Phase pure material is obtained after calcining the precursors at 1100 °C. Phase compatibility is observed between this novel cathode material with gadolinia doped ceria (GDC) electrolyte material as reflected in the diffraction pattern. The state of art YSZ electrolyte is not compatible with this cathode material. Average thermal expansion coefficient of the material varies between 17 to 22 X 10-6 K-1 on doping, from room temperature to 800 °C. Increase in thermal expansion coefficient is observed with Mn and Fe doping associated with the loss of oxygen from the crystal. The electrical conductivity of the cathode material decreases with Fe and Mn doping. Mn doped samples show lowest conductivity. From the symmetric cell measurement lower area specific resistance (0.16 Ω-cm2) is obtained for un-doped samples, at 850 °C. From the initial results it can be inferred that Mn/Fe doping improves neither the thermal expansion co-efficient nor the electrochemical activity.

  6. Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

    NASA Technical Reports Server (NTRS)

    Dateo, Christopher E.; Walch, Stephen P.

    2002-01-01

    As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.

  7. Experimental Solubility Approach to Determine PDMS-Water Partition Constants and PDMS Activity Coefficients.

    PubMed

    Grant, Sharon; Schacht, Veronika J; Escher, Beate I; Hawker, Darryl W; Gaus, Caroline

    2016-03-15

    Freely dissolved aqueous concentration and chemical activity are important determinants of contaminant transport, fate, and toxic potential. Both parameters are commonly quantified using Solid Phase Micro-Extraction (SPME) based on a sorptive polymer such as polydimethylsiloxane (PDMS). This method requires the PDMS-water partition constants, KPDMSw, or activity coefficient to be known. For superhydrophobic contaminants (log KOW >6), application of existing methods to measure these parameters is challenging, and independent measures to validate KPDMSw values would be beneficial. We developed a simple, rapid method to directly measure PDMS solubilities of solid contaminants, SPDMS(S), which together with literature thermodynamic properties was then used to estimate KPDMSw and activity coefficients in PDMS. PDMS solubility for the test compounds (log KOW 7.2-8.3) ranged over 3 orders of magnitude (4.1-5700 μM), and was dependent on compound class. For polychlorinated biphenyls (PCBs) and polychlorinated dibenzo-p-dioxins (PCDDs), solubility-derived KPDMSw increased linearly with hydrophobicity, consistent with trends previously reported for less chlorinated congeners. In contrast, subcooled liquid PDMS solubilities, SPDMS(L), were approximately constant within a compound class. SPDMS(S) and KPDMSw can therefore be predicted for a compound class with reasonable robustness based solely on the class-specific SPDMS(L) and a particular congener's entropy of fusion, melting point, and aqueous solubility.

  8. Measuring Uptake Coefficients and Henry's Law Constants of Gas-Phase Species with Models for Secondary Organic Aerosol

    NASA Astrophysics Data System (ADS)

    Fairhurst, M. C.; Waring-Kidd, C.; Ezell, M. J.; Finlayson-Pitts, B. J.

    2014-12-01

    Volatile organic compounds (VOC) are oxidized in the atmosphere and their products contribute to secondary organic aerosol (SOA) formation. These particles have been shown to have effects on visibility, climate, and human health. Current models typically under-predict SOA concentrations from field measurements. Underestimation of these concentrations could be a result of how models treat particle growth. It is often assumed that particles grow via instantaneous thermal equilibrium partitioning between liquid particles and gas-phase species. Recent work has shown that growth may be better represented by irreversible, kinetically limited uptake of gas-phase species onto more viscous, tar-like SOA. However, uptake coefficients for these processes are not known. The goal of this project is to measure uptake coefficients and solubilities for different gases onto models serving as proxies for SOA and determine how they vary based on the chemical composition of the gas and the condensed phase. Experiments were conducted using two approaches: attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy and a flow system coupled to a mass spectrometer. The ATR crystal was coated with the SOA proxy and the gas-phase species introduced via a custom flow system. Uptake of the gas-phase species was characterized by measuring the intensity of characteristic IR bands as a function of time, from which a Henry's law constant and initial estimate of uptake coefficients could be obtained. Uptake coefficients were also measured in a flow system where the walls of the flow tube were coated with the SOA proxy and gas-phase species introduced via a moveable inlet. Uptake coefficients were derived from the decay in gas-phase species measured by mass spectrometry. The results of this work will establish a structure-interaction relationship for uptake of gases into SOA that can be implemented into regional and global models.

  9. ULF Wave Analysis and Radial Diffusion Calculation Using a Global MHD Model for the 17 March 2015 Storm and Comparison with the 17 March 2013 Storm

    NASA Astrophysics Data System (ADS)

    Li, Z.; Hudson, M.; Paral, J.; Wiltberger, M. J.; Boyd, A. J.; Turner, D. L.

    2016-12-01

    The 17 March 2015 `St. Patrick's Day Storm' is the largest geomagnetic storm to date of Solar Cycle 24, with a Dst of -223 nT. The magnetopause moved inside geosynchronous orbit under high solar wind dynamic pressure and strong southward IMF Bz causing loss, however a subsequent drop in pressure allowed for rapid rebuilding of the radiation belts. Local heating has been modeled by other groups for this and the 17 March 2013 storm, only slightly weaker and showing a similar effect on electrons: first a rapid dropout due to inward motion of the magnetopause followed by rapid increase in flux above the pre-storm level and an even greater slow increase likely due to radial diffusion. The latter can be seen in temporal evolution of the electron phase space density measured by the Energetic Particle, Composition, and Thermal Plasma Suite (ECT) instrument on Van Allen Probes. Using the Lyon-Fedder-Mobarry global MHD model driven by upstream solar wind measurements with the Magneotsphere-Ionosphere Coupler (MIX), we have simulated both `St. Patrick's Day'events, analyzing LFM electric and magnetic fields to calculate radial diffusion coefficients. These coefficients have been implemented in a radial diffusion code using the measured electron phase space density profile following the local heating and as the outer boundary condition for subsequent temporally evolution over the next 12 days, beginning 18 March 2015. Agreement with electron phase space density at 1000 MeV/G measured by the MagEIS component of the ECT instrument on Van Allen Probes (30 keV - 4 MeV) was much improved using radial diffusion coefficients from the MHD simulations relative to coefficients parametrized by a global geomagnetic activity index.

  10. Anisotropic Brownian motion in ordered phases of DNA fragments.

    PubMed

    Dobrindt, J; Rodrigo Teixeira da Silva, E; Alves, C; Oliveira, C L P; Nallet, F; Andreoli de Oliveira, E; Navailles, L

    2012-01-01

    Using Fluorescence Recovery After Photobleaching, we investigate the Brownian motion of DNA rod-like fragments in two distinct anisotropic phases with a local nematic symmetry. The height of the measurement volume ensures the averaging of the anisotropy of the in-plane diffusive motion parallel or perpendicular to the local nematic director in aligned domains. Still, as shown in using a model specifically designed to handle such a situation and predicting a non-Gaussian shape for the bleached spot as fluorescence recovery proceeds, the two distinct diffusion coefficients of the DNA particles can be retrieved from data analysis. In the first system investigated (a ternary DNA-lipid lamellar complex), the magnitude and anisotropy of the diffusion coefficient of the DNA fragments confined by the lipid bilayers are obtained for the first time. In the second, binary DNA-solvent system, the magnitude of the diffusion coefficient is found to decrease markedly as DNA concentration is increased from isotropic to cholesteric phase. In addition, the diffusion coefficient anisotropy measured within cholesteric domains in the phase coexistence region increases with concentration, and eventually reaches a high value in the cholesteric phase.

  11. [Effects of wind speed on drying processes of fuelbeds composed of Mongolian oak broad-leaves.

    PubMed

    Zhang, Li Bin; Sun, Ping; Jin, Sen

    2016-11-18

    Water desorption processes of fuel beds with Mongolian oak broad-leaves were observed under conditions with various wind speeds but nearly constant air temperature and humidity. The effects of wind speed on drying coefficients of fuel beds with various moisture contents were analyzed. Three phases of drying process, namely high initial moisture content (>75%) of phase 1, transition state of phase 2, and equilibrium phase III could be identified. During phase 1, water loss rate under higher wind speed was higher than that under lower wind speed. Water loss rate under higher wind speed was lower than that under lower wind speed during phase 2. During phase 3, water loss rates under different wind speeds were similar. The wind effects decreased with the decrease of fuel moisture. The drying coefficient of the Mongolian oak broad-leaves fuel beds was affected by wind speed and fuel bed compactness, and the interaction between these two factors. The coefficient increased with wind speed roughly in a monotonic cubic polynomial form.

  12. Clebsch-Gordan coefficients of discrete groups in subgroup bases

    NASA Astrophysics Data System (ADS)

    Chen, Gaoli

    2018-04-01

    We express each Clebsch-Gordan (CG) coefficient of a discrete group as a product of a CG coefficient of its subgroup and a factor, which we call an embedding factor. With an appropriate definition, such factors are fixed up to phase ambiguities. Particularly, they are invariant under basis transformations of irreducible representations of both the group and its subgroup. We then impose on the embedding factors constraints, which relate them to their counterparts under complex conjugate and therefore restrict the phases of embedding factors. In some cases, the phase ambiguities are reduced to sign ambiguities. We describe the procedure of obtaining embedding factors and then calculate CG coefficients of the group 𝒫𝒮ℒ2(7) in terms of embedding factors of its subgroups S4 and 𝒯7.

  13. Liquid-vapor phase equilibria of three-component systems of propanol-2-propanoic acid esters

    NASA Astrophysics Data System (ADS)

    Suntsov, Yu. K.; Goryunov, V. A.; Chuikov, A. M.

    2017-12-01

    The boiling points of solutions of three-component systems formed by propanol-2 and propanoic acid esters are measured at different pressures by means of ebulliometry. The coefficients of the activity of the solutions' components are measured using Wilson and nonrandom two-liquid (NRTL) equations. The results from calculations are in line with the experimental data.

  14. Determination of Activity Coefficients of di-(2-ethylhexyl) Phosphoric Acid Dimer in Select Organic Solvents Using Vapor Phase Osmometry

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Michael F. Gray; Peter Zalupski; Mikael Nilsson

    2013-08-01

    Effective models for solvent extraction require accurate characterization of the nonideality effects for each component, including the extractants. In this study, the nonideal behavior of the industrial extractant di(2-ethylhexyl) phosphoric acid has been investigated using vapor pressure osmometry (VPO). From the osmometry data, activity coefficients for the HDEHP dimer were obtained based on a formulation of the regular solution theory of Scatchard and Hildebrand, and the Margules two- and three-suffix equations. The results show similarity with a slope-analysis based relation from previous literature, although important differences are highlighted. The work points towards VPO as a useful technique for this typemore » of study, but care must be taken with the choice of standard and method of analysis.« less

  15. Thermophysical properties of tri-n-butylphosphate-ionic liquid mixture

    NASA Astrophysics Data System (ADS)

    Rout, Alok; Mishra, Satyabrata; Venkatesan, K. A.; Antony, M. P.; Pandey, N. K.

    2018-04-01

    Thermophysical properties such as viscosity, density, energy of activation and coefficient of thermal expansion were measured for the solvent phase composed of tri-n-butylphosphate (TBP), 1-butyl-3-methylimidazolium bis(trifluoromethane-sulfonyl)imide ([C4mim][NTf2]) and 1.1 M TBP/[C4mim][NTf2]. The results were compared with that of nitric acid equilibrated [C4mim][NTf2] and 1.1M TBP/[C4mim][NTf2]. Thermal stability of the ionic liquid phase was assessed by using differential scanning calorimetric (DSC) technique. Other important physical properties such as refractive index and surface tension of the ionic liquid phase composition were evaluated before and after acid saturation.

  16. Modeling multicomponent ion exchange equilibrium utilizing hydrous crystalline silicotitanates by a multiple interactive ion exchange site model

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zheng, Z.; Anthony, R.G.; Miller, J.E.

    1997-06-01

    An equilibrium multicomponent ion exchange model is presented for the ion exchange of group I metals by TAM-5, a hydrous crystalline silicotitanate. On the basis of the data from ion exchange and structure studies, the solid phase is represented as Na{sub 3}X instead of the usual form of NaX. By using this solid phase representation, the solid can be considered as an ideal phase. A set of model ion exchange reactions is proposed for ion exchange between H{sup +}, Na{sup +}, K{sup +}, Rb{sup +}, and Cs{sup +}. The equilibrium constants for these reactions were estimated from experiments with simplemore » ion exchange systems. Bromley`s model for activity coefficients of electrolytic solutions was used to account for liquid phase nonideality. Bromley`s model parameters for CsOH at high ionic strength and for NO{sub 2}{sup {minus}} and Al(OH){sub 4}{sup {minus}} were estimated in order to apply the model for complex waste simulants. The equilibrium compositions and distribution coefficients of counterions were calculated for complex simulants typical of DOE wastes by solving the equilibrium equations for the model reactions and material balance equations. The predictions match the experimental results within 10% for all of these solutions.« less

  17. Phase relations in the system NaCl-KCl-H2O II: Differential thermal analysis of the halite liquidus in the NaCl-H2O binary above 450°c

    USGS Publications Warehouse

    Gunter, W.D.; Chou, I.-Ming; Girsperger, Sven

    1983-01-01

    The solubility of halite can be expressed as a function of the mole-fractional-based activity of NaCl in the liquid phase (L) in temperature (T, °K) and pressure (P, bars) In  Our liquidus data (based on 10 compositions) above 500 bars for these brines were combined with this equation to generate activity coefficients of NaCl which were fit within their experimental uncertainties to the following one parameter Margules equation In . Concentrated solutions of NaCl show negative deviations from ideality which rapidly increase in magnitude with decreasing XNaCl.

  18. QR code-based non-linear image encryption using Shearlet transform and spiral phase transform

    NASA Astrophysics Data System (ADS)

    Kumar, Ravi; Bhaduri, Basanta; Hennelly, Bryan

    2018-02-01

    In this paper, we propose a new quick response (QR) code-based non-linear technique for image encryption using Shearlet transform (ST) and spiral phase transform. The input image is first converted into a QR code and then scrambled using the Arnold transform. The scrambled image is then decomposed into five coefficients using the ST and the first Shearlet coefficient, C1 is interchanged with a security key before performing the inverse ST. The output after inverse ST is then modulated with a random phase mask and further spiral phase transformed to get the final encrypted image. The first coefficient, C1 is used as a private key for decryption. The sensitivity of the security keys is analysed in terms of correlation coefficient and peak signal-to noise ratio. The robustness of the scheme is also checked against various attacks such as noise, occlusion and special attacks. Numerical simulation results are shown in support of the proposed technique and an optoelectronic set-up for encryption is also proposed.

  19. Investigation of oscillating cascade aerodynamics by an experimental influence coefficient technique

    NASA Technical Reports Server (NTRS)

    Buffum, Daniel H.; Fleeter, Sanford

    1988-01-01

    Fundamental experiments are performed in the NASA Lewis Transonic Oscillating Cascade Facility to investigate the torsion mode unsteady aerodynamics of a biconvex airfoil cascade at realistic values of the reduced frequency for all interblade phase angles at a specified mean flow condition. In particular, an unsteady aerodynamic influence coefficient technique is developed and utilized in which only one airfoil in the cascade is oscillated at a time and the resulting airfoil surface unsteady pressure distribution measured on one dynamically instrumented airfoil. The unsteady aerodynamics of an equivalent cascade with all airfoils oscillating at a specified interblade phase angle are then determined through a vector summation of these data. These influence coefficient determined oscillation cascade data are correlated with data obtained in this cascade with all airfoils oscillating at several interblade phase angle values. The influence coefficients are then utilized to determine the unsteady aerodynamics of the cascade for all interblade phase angles, with these unique data subsequently correlated with predictions from a linearized unsteady cascade model.

  20. Combined effect of polarity and pH on the chromatographic behavior of some angiotensin II receptor antagonists and optimization of their determination in pharmaceutical dosage forms.

    PubMed

    Demiralay, Ebru Cubuk; Cubuk, Burcu; Ozkan, Sibel A; Alsancak, Guleren

    2010-11-02

    In the present study, the combined effect of mobile phase polarity and pH on retention behavior of some ARA-IIs (irbesartan, losartan, valsartan and telmisartan) is investigated. The linear relationships established between retention factors of the species and the polarity parameter of the mobile phase has proved to predict accurately retention in LC as a function of the acetonitrile content (50%, 55%, 60%, v/v). The suggested model uses the pH value in the acetonitrile-water mixture as mobile phase instead of pH value in water and takes into account the effect of activity coefficients. Moreover, correlation between retention and the mobile phase pH can be established allowing prediction of the retention behavior as a function of the mobile phase pH. The model can be used to estimate the pKa in an acetonitrile percentage between 50% and 60%, at 30 degrees C. The developed method was successfully applied to both the simultaneous separation of these drug-active compounds and individual determination in their commercial pharmaceutical dosage forms.

  1. Organics removal from landfill leachate and activated sludge production in SBR reactors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Klimiuk, Ewa; Kulikowska, Dorota

    2006-07-01

    This study is aimed at estimating organic compounds removal and sludge production in SBR during treatment of landfill leachate. Four series were performed. At each series, experiments were carried out at the hydraulic retention time (HRT) of 12, 6, 3 and 2 d. The series varied in SBR filling strategies, duration of the mixing and aeration phases, and the sludge age. In series 1 and 2 (a short filling period, mixing and aeration phases in the operating cycle), the relationship between organics concentration (COD) in the leachate treated and HRT was pseudo-first-order kinetics. In series 3 (with mixing and aerationmore » phases) and series 4 (only aeration phase) with leachate supplied by means of a peristaltic pump for 4 h of the cycle (filling during reaction period) - this relationship was zero-order kinetics. Activated sludge production expressed as the observed coefficient of biomass production (Y {sub obs}) decreased correspondingly with increasing HRT. The smallest differences between reactors were observed in series 3 in which Y {sub obs} was almost stable (0.55-0.6 mg VSS/mg COD). The elimination of the mixing phase in the cycle (series 4) caused the Y {sub obs} to decrease significantly from 0.32 mg VSS/mg COD at HRT 2 d to 0.04 mg VSS/mg COD at HRT 12 d. The theoretical yield coefficient Y accounted for 0.534 mg VSS/mg COD (series 1) and 0.583 mg VSS/mg COD (series 2). In series 3 and 4, it was almost stable (0.628 mg VSS/mg COD and 0.616 mg VSS/mg COD, respectively). After the elimination of the mixing phase in the operating cycle, the specific biomass decay rate increased from 0.006 d{sup -1} (series 3) to 0.032 d{sup -1} (series 4). The operating conditions employing mixing/aeration or only aeration phases enable regulation of the sludge production. The SBRs operated under aerobic conditions are more favourable at a short hydraulic retention time. At long hydraulic retention time, it can lead to a decrease in biomass concentration in the SBR as a result of cell decay. On the contrary, in the activated sludge at long HRT, a short filling period and operating cycle of the reactor with the mixing and aeration phases seem the most favourable.« less

  2. Demonstration of the AGI Universal Samplers (F.K.A. the GORE Modules) for Passive Sampling of Groundwater

    DTIC Science & Technology

    2014-03-27

    Coefficient from Water into the Sorbent KOW Octanol-Water Partition Coefficient LF Low Flow LNAPL Light Non-aqueous Phase Liquid LTM Long-Term...Once in the vapor phase, the molecule can then diffuse through the mem- ERDC/CRREL TR-14-4 5 brane while liquid water is prevented from passing...remediation at this site was conducted in two phases. Phase I consisted of vertical contamina- tion profiling followed by the in situ injection of an

  3. Demonstration of the AGI Universal Samplers (F.K.A. the GORE (registered trademark) Modules) for Passive Sampling of Groundwater

    DTIC Science & Technology

    2014-03-01

    Coefficient from Water into the Sorbent KOW Octanol-Water Partition Coefficient LF Low Flow LNAPL Light Non-aqueous Phase Liquid LTM Long-Term...Once in the vapor phase, the molecule can then diffuse through the mem- ERDC/CRREL TR-14-4 5 brane while liquid water is prevented from passing...remediation at this site was conducted in two phases. Phase I consisted of vertical contamina- tion profiling followed by the in situ injection of an

  4. Solubility Measurements and Predictions of Gypsum, Anhydrite, and Calcite Over Wide Ranges of Temperature, Pressure, and Ionic Strength with Mixed Electrolytes

    NASA Astrophysics Data System (ADS)

    Dai, Zhaoyi; Kan, Amy T.; Shi, Wei; Zhang, Nan; Zhang, Fangfu; Yan, Fei; Bhandari, Narayan; Zhang, Zhang; Liu, Ya; Ruan, Gedeng; Tomson, Mason B.

    2017-02-01

    Today's oil and gas production from deep reservoirs permits exploitation of more oil and gas reserves but increases risks due to conditions of high temperature and high pressure. Predicting mineral solubility under such extreme conditions is critical for mitigating scaling risks, a common and costly problem. Solubility predictions use solubility products and activity coefficients, commonly from Pitzer theory virial coefficients. However, inaccurate activity coefficients and solubility data have limited accurate mineral solubility predictions and applications of the Pitzer theory. This study measured gypsum solubility under its stable phase conditions up to 1400 bar; it also confirmed the anhydrite solubility reported in the literature. Using a novel method, the virial coefficients for Ca2+ and {{SO}}4^{2 - } (i.e., β_{{{{CaSO}}4 }}^{(0)} ,β_{{{{CaSO}}4 }}^{(2)} ,C_{{{{CaSO}}4 }}^{φ }) were calculated over wide ranges of temperature and pressure (0-250 °C and 1-1400 bar). The determination of this set of virial coefficients widely extends the applicable temperature and pressure ranges of the Pitzer theory in Ca2+ and SO 4 2- systems. These coefficients can be applied to improve the prediction of calcite solubility in the presence of high concentrations of Ca2+ and SO 4 2- ions. These new virial coefficients can also be used to predict the solubilities of gypsum and anhydrite accurately. Moreover, based on the derived β_{{{{CaSO}}4 }}^{(2)} values in this study, the association constants of {{CaSO}}4^{( 0 )} at 1 bar and 25 °C can be estimated by K_{{assoc}} = - 2β_{{{{CaSO}}4 }}^{(2)}. These values match very well with those reported in the literature based on other methods.

  5. The frequency-dependent response of single aerosol particles to vapour phase oscillations and its application in measuring diffusion coefficients

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Preston, Thomas C.; Davies, James F.; Wilson, Kevin R.

    A new method for measuring diffusion in the condensed phase of single aerosol particles is proposed and demonstrated. The technique is based on the frequency-dependent response of a binary particle to oscillations in the vapour phase of one of its chemical components. Here, we discuss how this physical situation allows for what would typically be a non-linear boundary value problem to be approximately reduced to a linear boundary value problem. For the case of aqueous aerosol particles, we investigate the accuracy of the closed-form analytical solution to this linear problem through a comparison with the numerical solution of the fullmore » problem. Then, using experimentally measured whispering gallery modes to track the frequency-dependent response of aqueous particles to relative humidity oscillations, we determine diffusion coefficients as a function of water activity. The measured diffusion coefficients are compared to previously reported values found using the two common experiments: (i) the analysis of the sorption/desorption of water from a particle after a step-wise change to the surrounding relative humidity and (ii) the isotopic exchange of water between a particle and the vapour phase. The technique presented here has two main strengths: first, when compared to the sorption/desorption experiment, it does not require the numerical evaluation of a boundary value problem during the fitting process as a closed-form expression is available. Second, when compared to the isotope exchange experiment, it does not require the use of labeled molecules. Therefore, the frequency-dependent experiment retains the advantages of these two commonly used methods but does not suffer from their drawbacks.« less

  6. The frequency-dependent response of single aerosol particles to vapour phase oscillations and its application in measuring diffusion coefficients

    DOE PAGES

    Preston, Thomas C.; Davies, James F.; Wilson, Kevin R.

    2017-01-13

    A new method for measuring diffusion in the condensed phase of single aerosol particles is proposed and demonstrated. The technique is based on the frequency-dependent response of a binary particle to oscillations in the vapour phase of one of its chemical components. Here, we discuss how this physical situation allows for what would typically be a non-linear boundary value problem to be approximately reduced to a linear boundary value problem. For the case of aqueous aerosol particles, we investigate the accuracy of the closed-form analytical solution to this linear problem through a comparison with the numerical solution of the fullmore » problem. Then, using experimentally measured whispering gallery modes to track the frequency-dependent response of aqueous particles to relative humidity oscillations, we determine diffusion coefficients as a function of water activity. The measured diffusion coefficients are compared to previously reported values found using the two common experiments: (i) the analysis of the sorption/desorption of water from a particle after a step-wise change to the surrounding relative humidity and (ii) the isotopic exchange of water between a particle and the vapour phase. The technique presented here has two main strengths: first, when compared to the sorption/desorption experiment, it does not require the numerical evaluation of a boundary value problem during the fitting process as a closed-form expression is available. Second, when compared to the isotope exchange experiment, it does not require the use of labeled molecules. Therefore, the frequency-dependent experiment retains the advantages of these two commonly used methods but does not suffer from their drawbacks.« less

  7. Sorption of biodegradation end products of nonylphenol polyethoxylates onto activated sludge.

    PubMed

    Hung, Nguyen Viet; Tateda, Masafumi; Ike, Michihiko; Fujita, Masanori; Tsunoi, Shinji; Tanaka, Minoru

    2004-01-01

    Nonylphenol(NP), nonylphenoxy acetic acid (NP1EC), nonylphenol monoethoxy acetic acid (NP2EC), nonylphenol monoethoxylate (NP1EO) and nonylphenol diethoxylate (NP2EO) are biodegradation end products (BEPs) of nonionic surfactant nonylphenolpolyethoxylates (NPnEO). In this research, sorption of these compounds onto model activated sludge was characterized. Sorption equilibrium experiments showed that NP, NP1EO and NP2EO reached equilibrium in about 12 h, while equilibrium of NP1EC and NP2EC were reached earlier, in about 4 h. In sorption isotherm experiments, obtained equilibrium data at 28 degrees C fitted well to Freundlich sorption model for all investigated compounds. For NP1EC, in addition to Freundlich, equilibrium data also fitted well to Langmuir model. Linear sorption model was also tried, and equilibrium data of all NP, NP1EO, NP2EO and NP2EC except NP1EC fitted well to this model. Calculated Freundlich coefficient (K(F)) and linear sorption coefficient (K(D)) showed that sorption capacity of the investigated compounds were in order NP > NP2EO > NP1EO > NP1EC approximately NP2EC. For NP, NP1EO and NP2EO, high values of calculated K(F) and K(D) indicated an easy uptake of these compounds from aqueous phase onto activated sludge. Whereas, NP1EC and NP2EC with low values of K(F) and K(D) absorbed weakly to activated sludge and tended to preferably remain in aqueous phase.

  8. Correlation characteristics of phase and amplitude chimeras in an ensemble of nonlocally coupled maps

    NASA Astrophysics Data System (ADS)

    Vadivasova, T. E.; Strelkova, G. I.; Bogomolov, S. A.; Anishchenko, V. S.

    2017-01-01

    Correlation characteristics of chimera states have been calculated using the coefficient of mutual correlation of elements in a closed-ring ensemble of nonlocally coupled chaotic maps. Quantitative differences between the coefficients of mutual correlation for phase and amplitude chimeras are established for the first time.

  9. Design of rapid hardening engineered cementitious composites for sustainable construction

    NASA Astrophysics Data System (ADS)

    Marushchak, Uliana; Sanytsky, Myroslav; Sydor, Nazar

    2017-12-01

    This paper deals with design of environmentally friendly Rapid Hardening Engineered Cementitious Composite (RHECC) nanomodified with ultrafine mineral additives, polycarboxylate ether based superplasticizer, calcium hydrosilicate nanoparticles and dispersal reinforced by fibers. The incremental coefficient of surface activity was proposed in order to estimation of ultrafine supplementary materials (fly ash, methakaolin, microsilica) efficiency. A characterization of RHECC's compressive and flexural properties at different ages is reported in this paper. Early compressive strength of ECC is 45-50 MPa, standard strength - 84-95 MPa and parameter Rc2/Rc28 - 65-70%. The microstructure of the cement matrix and RHECC was investigated. The use of ultrafine mineral supplementary materials provides reinforcement of structure on micro- and nanoscale level (cementing matrix) due to formation of sub-microreinforcing hydrate phase as AFt- and C-S-H phases in unclinker part of cement matrix, resulting in the phenomena of "self-reinforcement" on the microstructure level. Designed RHECC may be regarded as lower brittle since the crack resistance coefficient is higher comparison to conventional fine grain concrete.

  10. Retention behavior of alkyl-substituted polycyclic aromatic sulfur heterocycle isomers in gas chromatography on stationary phases of different selectivity.

    PubMed

    Wilson, Walter B; Sander, Lane C; Oña-Ruales, Jorge O; Mössner, Stephanie G; Sidisky, Leonard M; Lee, Milton L; Wise, Stephen A

    2017-02-10

    Retention indices for 10 sets of alkyl-substituted polycyclic aromatic sulfur heterocycles (PASHs) isomers (total of 80 PASHs) were determined using gas chromatography with three different stationary phases: a 50% phenyl phase, a 50% liquid crystalline dimethylpolysiloxane (LC-DMPS) phase, and an ionic liquid (IL) phase. Correlations between the retention behavior on the three stationary phases and PASH geometry [length-to-breadth (L/B) and thickness (T)] were investigated for the following PASHs: 4 methyl-substituted dibenzothiophenes (DBTs), 3 ethyl-substituted DBTs, 15 dimethyl-substituted DBTs, 8 trimethyl-substituted DBTs, 15 methyl-substituted naphthothiophenes, 30 methyl-substituted benzonaphthothiophenes, and 5 methyl-substituted tetrapheno[1,12-bcd]thiophene. Correlation coefficients for retention on the 50% phenyl phase vs L/B ranged from r=-0.28 (MeBbN23Ts) to r=0.92 (EtDBTs). Correlation coefficients for retention on the IL phase vs L/B ranged from r=0.13 (MeN12Ts) to r=0.83 (EtDBTs). Correlation coefficients for retention on the 50% LC-DMPS phase vs L/B ranged from r=0.22 (MeDBTs) to r=0.84 (TriMeDBTs). Published by Elsevier B.V.

  11. Parameter estimation and statistical analysis on frequency-dependent active control forces

    NASA Astrophysics Data System (ADS)

    Lim, Tau Meng; Cheng, Shanbao

    2007-07-01

    The active control forces of an active magnetic bearing (AMB) system are known to be frequency dependent in nature. This is due to the frequency-dependent nature of the AMB system, i.e. time lags in sensors, digital signal processing, amplifiers, filters, and eddy current and hysteresis losses in the electromagnetic coils. The stiffness and damping coefficients of these control forces can be assumed to be linear for small limit of perturbations within the air gap. Numerous studies have also attempted to estimate these coefficients directly or indirectly without validating the model and verifying the results. This paper seeks to address these issues, by proposing a one-axis electromagnetic suspension system to simplify the measurement requirements and eliminate the possibility of control force cross-coupling capabilities. It also proposes an on-line frequency domain parameter estimation procedure with statistical information to provide a quantitative measure for model validation and results verification purposes. This would lead to a better understanding and a design platform for optimal vibration control scheme for suspended system. This is achieved by injecting Schroeder Phased Harmonic Sequences (SPHS), a multi-frequency test signal, to persistently excite all possible suspended system modes. By treating the system as a black box, the parameter estimation of the "actual" stiffness and damping coefficients in the frequency domain are realised experimentally. The digitally implemented PID controller also facilitated changes on the feedback gains, and this allowed numerous system response measurements with their corresponding estimated stiffness and damping coefficients.

  12. Shape based segmentation of MRIs of the bones in the knee using phase and intensity information

    NASA Astrophysics Data System (ADS)

    Fripp, Jurgen; Bourgeat, Pierrick; Crozier, Stuart; Ourselin, Sébastien

    2007-03-01

    The segmentation of the bones from MR images is useful for performing subsequent segmentation and quantitative measurements of cartilage tissue. In this paper, we present a shape based segmentation scheme for the bones that uses texture features derived from the phase and intensity information in the complex MR image. The phase can provide additional information about the tissue interfaces, but due to the phase unwrapping problem, this information is usually discarded. By using a Gabor filter bank on the complex MR image, texture features (including phase) can be extracted without requiring phase unwrapping. These texture features are then analyzed using a support vector machine classifier to obtain probability tissue matches. The segmentation of the bone is fully automatic and performed using a 3D active shape model based approach driven using gradient and texture information. The 3D active shape model is automatically initialized using a robust affine registration. The approach is validated using a database of 18 FLASH MR images that are manually segmented, with an average segmentation overlap (Dice similarity coefficient) of 0.92 compared to 0.9 obtained using the classifier only.

  13. Analysis on the Oversize Blast Furnace Desulfurization and a Sulfide Capacity Prediction Model Based on Congregated Electron Phase

    NASA Astrophysics Data System (ADS)

    Zhenyang, Wang; Jianliang, Zhang; Gang, An; Zhengjian, Liu; Zhengming, Cheng; Junjie, Huang; Jingwei, Zhang

    2016-02-01

    Through analyzed and regressed the actual productive desulfurization data from the oversize blast furnace (5500 m3) in north China, the relationship between the sulfur distribution parameters and the slag composition in actual production situation was investigated. As the slag and hot metal phases have their own balance sulfur content or sulfur partial pressure in gas phase, respectively, the non-equilibrium of sulfur among gas, slag, and metal phases leads to the transmission and distribution of sulfur. Combined with sulfur transmission reactions between gas, slag and metal phases, C/CO pairs equilibrium, and Wagner model, the measured sulfide capacity can be acquired using sulfur distribution ratio, sulfur activity coefficient, and oxygen activity in hot metal. Based on the theory of congregated electron phase, a new sulfide capacity prediction model (CEPM) has been developed, which has a good liner relationship with the measured sulfide capacity. Thus, using the burden structure for BF, the ironmaking slag composition can be obtained simply and can be used to reliably predict the ironmaking slag desulfurization ability a few hours later after charging under a certain temperature by CEPM.

  14. Aspects of bioenergetics and civilization.

    PubMed

    Zotin, A I; Lamprecht, I

    1996-06-07

    By means of an allometric relation between the oxygen consumption rate and the body mass of an animal a metabolic coefficient is derived that can be used as a measure of standard metabolism in different animal species. This coefficient increased in the course of evolution corresponding to the time of appearance of each class of animal. It reached its highest values in Primates and passerine birds. A further increase across an energetic threshold was only possible with human civilization. A similar approach to evolution is performed through an encephalization coefficient showing that in all phases of evolution, species existed with a much larger relative brain volume than the other members of their class. These species might have established a non-human civilization on Earth if evolution would have taken another path. Finally, social activities of insects and the use of external energy sources by animals are discussed to show further implications of this bioenergetic approach to evolution.

  15. Study of Chromium Oxide Activities in EAF Slags

    NASA Astrophysics Data System (ADS)

    Yan, Baijun; Li, Fan; Wang, Hui; Sichen, Du

    2016-02-01

    The activity coefficients of chromium in Cu-Cr melts were determined by equilibrating liquid copper with solid Cr2O3 in CO-CO2 atmosphere. The temperature dependence of the activity coefficients of chromium in Cu-Cr melts could be expressed as lg γ_{Cr}(s)^{0} = { 3 2 5 9( ± 1 8 6} )/T - 0. 5 9( { ± 0. 1} ). Based on the above results, the activities of bivalent and trivalent chromium oxide in some slags at 1873 K (1600 °C) were measured. The slags were equilibrated with Cu-Cr melts under two oxygen partial pressures ( {p_{O}_{ 2} }} } = 6.9 × 10-4 and 1.8 × 10-6 Pa, respectively). The morphology of the quenched slags and the solubility of chromium oxide in the melts were investigated by EPMA, SEM, and XRD. Under both oxygen partial pressures, the slags were saturated by the solid solution MgAl2- x Cr x O4- δ . At the low oxygen partial pressure (1.8 × 10-6 Pa), the content of Cr in the liquid phase varied from 0.4 to 1.6 mass pct with the total Cr content in the slags increasing from 1.3 to 10.8 mass pct. At the high oxygen partial pressure (6.9 × 10-4 Pa), the content of Cr in the liquid phase decreased to the level of 0.2 to 0.6 mass pct. Both the activities of CrO and Cr2O3 in slag were found to increase approximately linearly with the increase of the total Cr content in slag. While the oxygen partial pressure had minor effect on the activity of Cr2O3 in the slag, it had significant effect on the activity of CrO.

  16. Membrane Transport Phenomena (MTP)

    NASA Technical Reports Server (NTRS)

    Mason, Larry W.

    1997-01-01

    The activities during the fourth semi-annual period of the MTP project have involved the completion of the Science Concept Review (SCR) presentation and peer review, continuation of analyses for the mass transfer coefficients measured from MTA experiment data, and development of the second generation (MTP-II) instrument. The SCR panel members were generated several recommendations for the MTP project recommendations are : Table 1 Summary of Primary SCR Panel Recommendations (1) Continue and refine development of mass transfer coefficient analyses (2) Refine and upgrade analytical modeling associated with the MTP experiment. (3) Increase resolution of measurements in proximity of the membrane interface. (4) Shift emphasis to measurement of coupled transport effects (i.e., development of MTP phase II experiment concept).

  17. [Preparation of a novel activated carbon coating fiber for solid phase micro-extraction and its application for halocarbon compound analysis in water].

    PubMed

    Wang, Shutao; Wang, Yan; You, Hong; Liang, Zhihua

    2004-09-01

    A novel activated carbon coating fiber used for solid phase micro-extraction (SPME) was prepared using activated carbon powder and silica resin adhesive. The extraction properties of the novel activated carbon coating fiber were investigated. The results indicate that this coating fiber has high concentration ability, with enrichment factors for chloroform, carbon tetrachloride, trichloroethylene and tetrachloroethylene in the range of 13.8 to 18.7. The fiber is stable at temperature as high as 290 degrees C and it can be used for over 140 times at 250 degrees C. The activated carbon coating fiber was then applied to the analysis of the four halocarbon compounds mentioned above. A linear correlation with correlation coefficients between 0.995 2 and 0.999 4 and the detection limits between 0.008 and 0.05 microg/L were observed. The method was also applied to a real water sample analysis and the recoveries of these halocarbon compounds were from 95.5% to 104.6%.

  18. Thermodynamic Modeling of Organic-Inorganic Aerosols with the Group-Contribution Model AIOMFAC

    NASA Astrophysics Data System (ADS)

    Zuend, A.; Marcolli, C.; Luo, B. P.; Peter, T.

    2009-04-01

    Liquid aerosol particles are - from a physicochemical viewpoint - mixtures of inorganic salts, acids, water and a large variety of organic compounds (Rogge et al., 1993; Zhang et al., 2007). Molecular interactions between these aerosol components lead to deviations from ideal thermodynamic behavior. Strong non-ideality between organics and dissolved ions may influence the aerosol phases at equilibrium by means of liquid-liquid phase separations into a mainly polar (aqueous) and a less polar (organic) phase. A number of activity models exists to successfully describe the thermodynamic equilibrium of aqueous electrolyte solutions. However, the large number of different, often multi-functional, organic compounds in mixed organic-inorganic particles is a challenging problem for the development of thermodynamic models. The group-contribution concept as introduced in the UNIFAC model by Fredenslund et al. (1975), is a practical method to handle this difficulty and to add a certain predictability for unknown organic substances. We present the group-contribution model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients), which explicitly accounts for molecular interactions between solution constituents, both organic and inorganic, to calculate activities, chemical potentials and the total Gibbs energy of mixed systems (Zuend et al., 2008). This model enables the computation of vapor-liquid (VLE), liquid-liquid (LLE) and solid-liquid (SLE) equilibria within one framework. Focusing on atmospheric applications we considered eight different cations, five anions and a wide range of alcohols/polyols as organic compounds. With AIOMFAC, the activities of the components within an aqueous electrolyte solution are very well represented up to high ionic strength. We show that the semi-empirical middle-range parametrization of direct organic-inorganic interactions in alcohol-water-salt solutions enables accurate computations of vapor-liquid and liquid-liquid equilibria. References Fredenslund, A., Jones, R. L., and Prausnitz, J. M.: Group-Contribution Estimation of Activity Coefficients in Nonideal Liquid Mixtures, AIChE J., 21, 1086-1099, 1975. Rogge, W. F., Mazurek, M. A., Hildemann, L. M., Cass, G. R., and Simoneit, B. R. T.: Quantification of Urban Organic Aerosols at a Molecular Level: Identification, Abundance and Seasonal Variation, Atmos. Environ., 27, 1309-1330, 1993. Zhang, Q. et al.: Ubiquity and dominance of oxygenated species in organic aerosols in anthropogenically influenced Northern Hemisphere midlatitudes, Geophys. Res. Lett., 34, L13 801, 2007. Zuend, A., Marcolli, C., Luo, B. P., and Peter, T.: A thermodynamic model of mixed organic-inorganic aerosols to predict activity coefficients, Atmos. Chem. Phys., 8, 4559-4593, 2008.

  19. Solvation Dynamics in Different Phases of the Lyotropic Liquid Crystalline System.

    PubMed

    Roy, Bibhisan; Satpathi, Sagar; Gavvala, Krishna; Koninti, Raj Kumar; Hazra, Partha

    2015-09-03

    Reverse hexagonal (HII) liquid crystalline material based on glycerol monooleate (GMO) is considered as a potential carrier for drugs and other important biomolecules due to its thermotropic phase change and excellent morphology. In this work, the dynamics of encapsulated water, which plays important role in stabilization and formation of reverse hexagonal mesophase, has been investigated by time dependent Stokes shift method using Coumarin-343 as a solvation probe. The formation of the reverse hexagonal mesophase (HII) and transformation to the L2 phase have been monitored using small-angle X-ray scattering and polarized light microscopy experiments. REES studies suggest the existence of different polar regions in both HII and L2 systems. The solvation dynamics study inside the reverse hexagonal (HII) phase reveals the existence of two different types of water molecules exhibiting dynamics on a 120-900 ps time scale. The estimated diffusion coefficients of both types of water molecules obtained from the observed dynamics are in good agreement with the measured diffusion coefficient collected from the NMR study. The calculated activation energy is found to be 2.05 kcal/mol, which is associated with coupled rotational-translational water relaxation dynamics upon the transition from "bound" to "quasi-free" state. The observed ∼2 ns faster dynamics of the L2 phase compared to the HII phase may be associated with both the phase transformation as well as thermotropic effect on the relaxation process. Microviscosities calculated from time-resolved anisotropy studies infer that the interface is almost ∼22 times higher viscous than the central part of the cylinder. Overall, our results reveal the unique dynamical features of water inside the cylinder of reverse hexagonal and inverse micellar phases.

  20. Evaluation of Contact Heat Transfer Coefficient and Phase Transformation during Hot Stamping of a Hat-Type Part

    PubMed Central

    Kim, Heung-Kyu; Lee, Seong Hyeon; Choi, Hyunjoo

    2015-01-01

    Using an inverse analysis technique, the heat transfer coefficient on the die-workpiece contact surface of a hot stamping process was evaluated as a power law function of contact pressure. This evaluation was to determine whether the heat transfer coefficient on the contact surface could be used for finite element analysis of the entire hot stamping process. By comparing results of the finite element analysis and experimental measurements of the phase transformation, an evaluation was performed to determine whether the obtained heat transfer coefficient function could provide reasonable finite element prediction for workpiece properties affected by the hot stamping process. PMID:28788046

  1. Evaluation of the MyWellness Key accelerometer.

    PubMed

    Herrmann, S D; Hart, T L; Lee, C D; Ainsworth, B E

    2011-02-01

    to examine the concurrent validity of the Technogym MyWellness Key accelerometer against objective and subjective physical activity (PA) measures. randomised, cross-sectional design with two phases. The laboratory phase compared the MyWellness Key with the ActiGraph GT1M and the Yamax SW200 Digiwalker pedometer during graded treadmill walking, increasing speed each minute. The free-living phase compared the MyWellness Key with the ActiGraph, Digiwalker, Bouchard Activity cord (BAR) and Global Physical Activity Questionnaire (GPAQ) for seven continuous days. Data were analysed using Spearman rank-order correlation coefficients for all comparisons. laboratory and free-living phases. sixteen participants randomly stratified from 41 eligible respondents by sex (n=8 men; n=8 women) and PA levels (n=4 low, n=8 middle and n=4 high active). there was a strong association between the MyWellness Key and the ActiGraph accelerometer during controlled graded treadmill walking (r=0.91, p<0.01) and in free-living settings (r=0.73-0.76 for light to vigorous PA, respectively, p<0.01). No associations were observed between the MyWellness Key and the BAR and GPAQ (p>0.05). the MyWellness Key has a high concurrent validity with the ActiGraph accelerometer to detect PA in both controlled laboratory and free-living settings.

  2. Toward wideband steerable acoustic metasurfaces with arrays of active electroacoustic resonators

    NASA Astrophysics Data System (ADS)

    Lissek, Hervé; Rivet, Etienne; Laurence, Thomas; Fleury, Romain

    2018-03-01

    We introduce an active concept for achieving acoustic metasurfaces with steerable reflection properties, effective over a wide frequency band. The proposed active acoustic metasurface consists of a surface array of subwavelength loudspeaker diaphragms, each with programmable individual active acoustic impedances allowing for local control over the different reflection phases over the metasurface. The active control framework used for controlling the reflection phase over the metasurface is derived from the Active Electroacoustic Resonator concept. Each unit-cell simply consists of a current-driven electrodynamic loudspeaker in a closed box, whose acoustic impedance at the diaphragm is judiciously adjusted by connecting an active electrical control circuit. The control is known to achieve a wide variety of acoustic impedances on a single loudspeaker diaphragm used as an acoustic resonator, with the possibility to shift its resonance frequency by more than one octave. This paper presents a methodology for designing such active metasurface elements. An experimental validation of the achieved individual reflection coefficients is presented, and full wave simulations present a few examples of achievable reflection properties, with a focus on the bandwidth of operation of the proposed control concept.

  3. High temperature electrical resistivity and Seebeck coefficient of Ge2Sb2Te5 thin films

    NASA Astrophysics Data System (ADS)

    Adnane, L.; Dirisaglik, F.; Cywar, A.; Cil, K.; Zhu, Y.; Lam, C.; Anwar, A. F. M.; Gokirmak, A.; Silva, H.

    2017-09-01

    High-temperature characterization of the thermoelectric properties of chalcogenide Ge2Sb2Te5 (GST) is critical for phase change memory devices, which utilize self-heating to quickly switch between amorphous and crystalline states and experience significant thermoelectric effects. In this work, the electrical resistivity and Seebeck coefficient are measured simultaneously as a function of temperature, from room temperature to 600 °C, on 50 nm and 200 nm GST thin films deposited on silicon dioxide. Multiple heating and cooling cycles with increasingly maximum temperature allow temperature-dependent characterization of the material at each crystalline state; this is in contrast to continuous measurements which return the combined effects of the temperature dependence and changes in the material. The results show p-type conduction (S > 0), linear S(T), and a positive Thomson coefficient (dS/dT) up to melting temperature. The results also reveal an interesting linearity between dS/dT and the conduction activation energy for mixed amorphous-fcc GST, which can be used to estimate one parameter from the other. A percolation model, together with effective medium theory, is adopted to correlate the conductivity of the material with average grain sizes obtained from XRD measurements. XRD diffraction measurements show plane-dependent thermal expansion for the cubic and hexagonal phases.

  4. Partitioning of Aromatic Constituents into Water from Jet Fuels.

    PubMed

    Tien, Chien-Jung; Shu, Youn-Yuen; Ciou, Shih-Rong; Chen, Colin S

    2015-08-01

    A comprehensive study of the most commonly used jet fuels (i.e., Jet A-1 and JP-8) was performed to properly assess potential contamination of the subsurface environment from a leaking underground storage tank occurred in an airport. The objectives of this study were to evaluate the concentration ranges of the major components in the water-soluble fraction of jet fuels and to estimate the jet fuel-water partition coefficients (K fw) for target compounds using partitioning experiments and a polyparameter linear free-energy relationship (PP-LFER) approach. The average molecular weight of Jet A-1 and JP-8 was estimated to be 161 and 147 g/mole, respectively. The density of Jet A-1 and JP-8 was measured to be 786 and 780 g/L, respectively. The distribution of nonpolar target compounds between the fuel and water phases was described using a two-phase liquid-liquid equilibrium model. Models were derived using Raoult's law convention for the activity coefficients and the liquid solubility. The observed inverse, log-log linear dependence of the K fw values on the aqueous solubility were well predicted by assuming jet fuel to be an ideal solvent mixture. The experimental partition coefficients were generally well reproduced by PP-LFER.

  5. Experimental determination of the partitioning coefficient of β-pinene oxidation products in SOAs.

    PubMed

    Hohaus, Thorsten; Gensch, Iulia; Kimmel, Joel; Worsnop, Douglas R; Kiendler-Scharr, Astrid

    2015-06-14

    The composition of secondary organic aerosols (SOAs) formed by β-pinene ozonolysis was experimentally investigated in the Juelich aerosol chamber. Partitioning of oxidation products between gas and particles was measured through concurrent concentration measurements in both phases. Partitioning coefficients (Kp) of 2.23 × 10(-5) ± 3.20 × 10(-6) m(3) μg(-1) for nopinone, 4.86 × 10(-4) ± 1.80 × 10(-4) m(3) μg(-1) for apoverbenone, 6.84 × 10(-4) ± 1.52 × 10(-4) m(3) μg(-1) for oxonopinone and 2.00 × 10(-3) ± 1.13 × 10(-3) m(3) μg(-1) for hydroxynopinone were derived, showing higher values for more oxygenated species. The observed Kp values were compared with values predicted using two different semi-empirical approaches. Both methods led to an underestimation of the partitioning coefficients with systematic differences between the methods. Assuming that the deviation between the experiment and the model is due to non-ideality of the mixed solution in particles, activity coefficients of 4.82 × 10(-2) for nopinone, 2.17 × 10(-3) for apoverbenone, 3.09 × 10(-1) for oxonopinone and 7.74 × 10(-1) for hydroxynopinone would result using the vapour pressure estimation technique that leads to higher Kp. We discuss that such large non-ideality for nopinone could arise due to particle phase processes lowering the effective nopinone vapour pressure such as diol- or dimer formation. The observed high partitioning coefficients compared to modelled results imply an underestimation of SOA mass by applying equilibrium conditions.

  6. Optimized Finite-Difference Coefficients for Hydroacoustic Modeling

    NASA Astrophysics Data System (ADS)

    Preston, L. A.

    2014-12-01

    Responsible utilization of marine renewable energy sources through the use of current energy converter (CEC) and wave energy converter (WEC) devices requires an understanding of the noise generation and propagation from these systems in the marine environment. Acoustic noise produced by rotating turbines, for example, could adversely affect marine animals and human-related marine activities if not properly understood and mitigated. We are utilizing a 3-D finite-difference acoustic simulation code developed at Sandia that can accurately propagate noise in the complex bathymetry in the near-shore to open ocean environment. As part of our efforts to improve computation efficiency in the large, high-resolution domains required in this project, we investigate the effects of using optimized finite-difference coefficients on the accuracy of the simulations. We compare accuracy and runtime of various finite-difference coefficients optimized via criteria such as maximum numerical phase speed error, maximum numerical group speed error, and L-1 and L-2 norms of weighted numerical group and phase speed errors over a given spectral bandwidth. We find that those coefficients optimized for L-1 and L-2 norms are superior in accuracy to those based on maximal error and can produce runtimes of 10% of the baseline case, which uses Taylor Series finite-difference coefficients at the Courant time step limit. We will present comparisons of the results for the various cases evaluated as well as recommendations for utilization of the cases studied. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  7. New approach to effective diffusion coefficient evaluation in the nanostructured two-phase media

    NASA Astrophysics Data System (ADS)

    Lyashenko, Yu. O.; Liashenko, O. Y.; Morozovich, V. V.

    2018-03-01

    Most widely used basic and combined models for evaluation of the effective diffusion parameters of inhomogeneous two-phase zone are reviewed. A new combined model of effective medium is analyzed for the description of diffusion processes in the two-phase zones. In this model the effective diffusivity depends on the growth kinetic coefficients of each phase, the volume fractions of phases and on the additional parameter that generally characterizes the structure type of the two-phase zone. Our combined model describes two-phase zone evolution in the binary systems based on consideration of the diffusion fluxes through both phases. The Lattice Monte Carlo method was used to test the validity of different phenomenological models for evaluation of the effective diffusivity in nanostructured two-phase zones with different structural morphology.

  8. Air sparging: Air-water mass transfer coefficients

    NASA Astrophysics Data System (ADS)

    Braida, Washington J.; Ong, Say Kee

    1998-12-01

    Experiments investigating the mass transfer of several dissolved volatile organic compounds (VOCs) across the air-water interface were conducted using a single-air- channel air-sparging system. Three different porous media were used in the study. Air velocities ranged from 0.2 cm s-1 to 2.5 cm s-1. The tortuosity factor for each porous medium and the air-water mass transfer coefficients were estimated by fitting experimental data to a one-dimensional diffusion model. The estimated mass transfer coefficients KG ranged from 1.79 × 10-3 cm min-1 to 3.85 × 10-2 cm min-1. The estimated lumped gas phase mass transfer coefficients KGa were found to be directly related to the air diffusivity of the VOC, air velocity, and particle size, and inversely related to the Henry's law constant of the VOCs. Of the four parameters investigated, the parameter that controlled or had a dominant effect on the lumped gas phase mass transfer coefficient was the air diffusivity of the VOC. Two empirical models were developed by correlating the Damkohler and the modified air phase Sherwood numbers with the air phase Peclet number, Henry's law constant, and the reduced mean particle size of porous media. The correlation developed in this study may be used to obtain better predictions of mass transfer fluxes for field conditions.

  9. Potential application of waste from castor bean (Ricinus communis L.) for production for xylanase of interest in the industry.

    PubMed

    Herculano, Polyanna Nunes; Moreira, Keila Aparecida; Bezerra, Raquel Pedrosa; Porto, Tatiana Souza; de Souza-Motta, Cristina Maria; Porto, Ana Lúcia Figueiredo

    2016-12-01

    Xylanases activity (XY) from Aspergillus japonicus URM5620 produced by Solid-State Fermentation (SSF) of castor press cake (Ricinus communis) on different conditions of production and extraction by PEG/citrate aqueous two-phase system (ATPS) were investigated. XY production was influenced by substrate amount (5-10 g), initial moisture (15-35 %), pH (4.0-6.0) and temperature (25-35 °C), obtaining the maximum activity of 29,085 ± 1808 U g ds -1 using 5.0 g of substrate with initial moisture of 15 % at 25 °C and pH 6.0, after 120 h of fermentation. The influence of PEG molar mass (1000-8000 g mol -1 ), phase concentrations (PEG 20.0-24.0 % w/w and sodium citrate 15-20 % w/w) and pH (6.0-8.0) on partition coefficient, purification factor, yield and selectivity of XY were determinate. Enzyme partitioning into the PEG rich phase was favored by M PEG 8000 (g mol -1 ), C PEG 24 % (w/w), C C 20 % (w/w) and pH 8.0, resulting in partition coefficient of 50.78, activity yield of 268 %, 7.20-fold purification factor and selectivity of 293. A. japonicus URM5620 has a potential role in the development of a bioprocess for the XY production using low-cost media. In addition, the present study proved it is feasible to extract xylanase from SSF by adopting the one step ATPS consisting of PEG/citrate.

  10. Diffusion relaxation times of nonequilibrium isolated small bodies and their solid phase ensembles to equilibrium states

    NASA Astrophysics Data System (ADS)

    Tovbin, Yu. K.

    2017-08-01

    The possibility of obtaining analytical estimates in a diffusion approximation of the times needed by nonequilibrium small bodies to relax to their equilibrium states based on knowledge of the mass transfer coefficient is considered. This coefficient is expressed as the product of the self-diffusion coefficient and the thermodynamic factor. A set of equations for the diffusion transport of mixture components is formulated, characteristic scales of the size of microheterogeneous phases are identified, and effective mass transfer coefficients are constructed for them. Allowing for the developed interface of coexisting and immiscible phases along with the porosity of solid phases is discussed. This approach can be applied to the diffusion equalization of concentrations of solid mixture components in many physicochemical systems: the mutual diffusion of components in multicomponent systems (alloys, semiconductors, solid mixtures of inert gases) and the mass transfer of an absorbed mobile component in the voids of a matrix consisting of slow components or a mixed composition of mobile and slow components (e.g., hydrogen in metals, oxygen in oxides, and the transfer of molecules through membranes of different natures, including polymeric).

  11. Calculation of Distribution Coefficients of Cobalt and Copper in Matte and Slag Phases in Reduction-Vulcanization Process of Copper Converter Slag

    NASA Astrophysics Data System (ADS)

    Du, Ke; Li, Hongxu; Zhang, Mingming

    2017-11-01

    Copper and cobalt are two of the most valuable metals that can be recovered from copper converter slag. In the reduction-vulcanization process, copper is reduced before cobalt, while FeS vulcanizes Cu2O into Cu2S and forms the matte phase. The matte phase can dissolve the reduced metals as solvent. In this study, the distribution coefficient of cobalt between metallic cobalt in matte and CoO in slag, namely L Co, was calculated to be 5000-8500 at the reaction temperature of 1600-1700 K, while the distribution coefficient between CoS and CoO, namely L_{Co}^{{^' } }}, was calculated to be between 6 and 8. The distribution coefficient of copper between metallic copper in matte and Cu2O in slag, namely L Cu, was calculated to be in the range of 7500-8500, while the coefficient between Cu2S and Cu2O, namely L_{Cu}^{{^' } }}, was calculated to be in the range of 60,000-75,000.

  12. Assessment of ultrasound modulation of near infrared light on the quantification of scattering coefficient.

    PubMed

    Singh, M Suheshkumar; Yalavarthy, Phaneendra K; Vasu, R M; Rajan, K

    2010-07-01

    To assess the effect of ultrasound modulation of near infrared (NIR) light on the quantification of scattering coefficient in tissue-mimicking biological phantoms. A unique method to estimate the phase of the modulated NIR light making use of only time averaged intensity measurements using a charge coupled device camera is used in this investigation. These experimental measurements from tissue-mimicking biological phantoms are used to estimate the differential pathlength, in turn leading to estimation of optical scattering coefficient. A Monte-Carlo model based numerical estimation of phase in lieu of ultrasound modulation is performed to verify the experimental results. The results indicate that the ultrasound modulation of NIR light enhances the effective scattering coefficient. The observed effective scattering coefficient enhancement in tissue-mimicking viscoelastic phantoms increases with increasing ultrasound drive voltage. The same trend is noticed as the ultrasound modulation frequency approaches the natural vibration frequency of the phantom material. The contrast enhancement is less for the stiffer (larger storage modulus) tissue, mimicking tumor necrotic core, compared to the normal tissue. The ultrasound modulation of the insonified region leads to an increase in the effective number of scattering events experienced by NIR light, increasing the measured phase, causing the enhancement in the effective scattering coefficient. The ultrasound modulation of NIR light could provide better estimation of scattering coefficient. The observed local enhancement of the effective scattering coefficient, in the ultrasound focal region, is validated using both experimental measurements and Monte-Carlo simulations.

  13. EEG patterns from acute to chronic stroke phases in focal cerebral ischemic rats: correlations with functional recovery.

    PubMed

    Zhang, Shao-jie; Ke, Zheng; Li, Le; Yip, Shea-ping; Tong, Kai-yu

    2013-04-01

    Monitoring the neural activities from the ischemic penumbra provides critical information on neurological recovery after stroke. The purpose of this study is to evaluate the temporal alterations of neural activities using electroencephalography (EEG) from the acute phase to the chronic phase, and to compare EEG with the degree of post-stroke motor function recovery in a rat model of focal ischemic stroke. Male Sprague-Dawley rats were subjected to 90 min transient middle cerebral artery occlusion surgery followed by reperfusion for seven days (n = 58). The EEG signals were recorded at the pre-stroke phase (0 h), acute phase (3, 6 h), subacute phase (12, 24, 48, 72 h) and chronic phase (96, 120, 144, 168 h) (n = 8). This study analyzed post-stroke seizures and polymorphic delta activities (PDAs) and calculated quantitative EEG parameters such as the alpha-to-delta ratio (ADR). The ADR represented the ratio between alpha power and delta power, which indicated how fast the EEG activities were. Forelimb and hindlimb motor functions were measured by De Ryck's test and the beam walking test, respectively. In the acute phase, delta power increased fourfold with the occurrence of PDAs, and the histological staining showed that the infarct was limited to the striatum and secondary sensory cortex. In the subacute phase, the alpha power reduced to 50% of the baseline, and the infarct progressed to the forelimb cortical region. ADRs reduced from 0.23 ± 0.09 to 0.04 ± 0.01 at 3 h in the acute phase and gradually recovered to 0.22 ± 0.08 at 168 h in the chronic phase. In the comparison of correlations between the EEG parameters and the limb motor function from the acute phase to the chronic phase, ADRs were found to have the highest correlation coefficients with the beam walking test (r = 0.9524, p < 0.05) and De Ryck's test (r = 0.8077, p < 0.05). This study measured EEG activities after focal cerebral ischemia and showed that functional recovery was closely correlated with the neural activities in the penumbra. Longitudinal EEG monitoring at different phases after a stroke can provide information on the neural activities, which are well correlated with the motor function recovery.

  14. Determination of octanol-air partition coefficients and supercooled liquid vapor pressures of PAHs as a function of temperature: Application to gas-particle partitioning in an urban atmosphere

    NASA Astrophysics Data System (ADS)

    Odabasi, Mustafa; Cetin, Eylem; Sofuoglu, Aysun

    Octanol-air partition coefficients ( KOA) for 14 polycyclic aromatic hydrocarbons (PAHs) were determined as a function of temperature using the gas chromatographic retention time method. log KOA values at 25° ranged over six orders of magnitude, between 6.34 (acenaphthylene) and 12.59 (dibenz[ a,h]anthracene). The determined KOA values were within factor of 0.7 (dibenz[ a,h]anthracene) to 15.1 (benz[ a]anthracene) of values calculated as the ratio of octanol-water partition coefficient to dimensionless Henry's law constant. Supercooled liquid vapor pressures ( PL) of 13 PAHs were also determined using the gas chromatographic retention time technique. Activity coefficients in octanol calculated using KOA and PL ranged between 3.2 and 6.2 indicating near-ideal solution behavior. Atmospheric concentrations measured in this study in Izmir, Turkey were used to investigate the partitioning of PAHs between particle and gas-phases. Experimental gas-particle partition coefficients ( Kp) were compared to the predictions of KOA absorption and KSA (soot-air partition coefficient) models. Octanol-based absorptive partitioning model predicted lower partition coefficients especially for relatively volatile PAHs. Ratios of measured/modeled partition coefficients ranged between 1.1 and 15.5 (4.5±6.0, average±SD) for KOA model. KSA model predictions were relatively better and measured to modeled ratios ranged between 0.6 and 5.6 (2.3±2.7, average±SD).

  15. Dependence of the third-order coefficients in Landau free energies for bcc --> fcc structural transition on hydrogen concentration in zirconium hydrides

    NASA Astrophysics Data System (ADS)

    Ashida, Yuh; Yamamoto, Masahiro; Naito, Shizuo; Mabuchi, Mahito; Hashino, Tomoyasu

    1997-08-01

    Young's modulus E and the modulus of rigidity G of zirconium hydrides ZrHx(0.9⩽x⩽1.65) at 941 and 1001 K have been obtained as a function of hydrogen concentration c by measuring resonance frequencies for bending and torsion vibrations of a polycrystalline wire. As c increases, observed E and G increase in the bcc β phase, slightly increase linearly in the β+δ phase, and then decrease in the fcc δ phase. On the basis of a phenomenological free energy in terms of strain components taking account of space group symmetry, two types of Landau expansion of the free energies for the β phase in terms of the strain components which play an important role in the structural phase transition between the β and the δ phases are examined. The observed E and G are assumed to be the same as the second-order coefficients of the free energy for the Bain distortions, which occur at the structural phase transition. The dependence of the third-order coefficients on c permits the expanded free energies to describe the fact that the β phase is more stable than the δ phase at low c.

  16. A comparative study of monoclonal antibodies. 1. Phase behavior and protein-protein interactions

    PubMed Central

    Lewus, Rachael A.; Levy, Nicholas E.; Lenhoff, Abraham M.; Sandler, Stanley I.

    2018-01-01

    Protein phase behavior is involved in numerous aspects of downstream processing, either by design as in crystallization or precipitation processes, or as an undesired effect, such as aggregation. This work explores the phase behavior of eight monoclonal antibodies (mAbs) that exhibit liquid-liquid separation, aggregation, gelation, and crystallization. The phase behavior has been studied systematically as a function of a number of factors, including solution composition and pH, in order to explore the degree of variability among different antibodies. Comparisons of the locations of phase boundaries show consistent trends as a function of solution composition; however, changing the solution pH has different effects on each of the antibodies studied. Furthermore, the types of dense phases formed varied among the antibodies. Protein-protein interactions, as reflected by values of the osmotic second virial coefficient, are used to correlate the phase behavior. The primary findings are that values of the osmotic second virial coefficient are useful for correlating phase boundary locations, though there is appreciable variability among the antibodies in the apparent strengths of the intrinsic protein-protein attraction manifested. However, the osmotic second virial coefficient does not provide a clear basis to predict the type of dense phase likely to result under a given set of solution conditions. PMID:25378269

  17. Influence of the oil globule fraction on the release rate profiles from multiple W/O/W emulsions.

    PubMed

    Bonnet, Marie; Cansell, Maud; Placin, Frédéric; Monteil, Julien; Anton, Marc; Leal-Calderon, Fernando

    2010-06-15

    Water-in-oil-in-water (W/O/W) double emulsions were prepared and the kinetics of release of magnesium ions from the internal to the external water phase was investigated as a function of the formulation and the globule volume fraction. All the emulsions were formulated using the same surface-active species (polyglycerol polyricinoleate and sodium caseinate). Also, the internal droplet and oil globule diameters were almost identical for all the systems. Two types of W/O/W emulsions were prepared based either on a synthetic oil (miglyol) or on an edible oil (olive oil). The globule volume fraction varied from 11% to 72%. At constant temperature (T=25 degrees C) and irrespective of the oil type, the percentage of magnesium released was lowered by increasing the globule fraction. In all cases, magnesium leakage occurred without film rupturing (no coalescence). Thus, the experimental data were interpreted within the frame of a model based on diffusion. The rate of release was determined by the permeation coefficient of magnesium across the oil phase and by the binding (chelation) of magnesium by caseinate molecules. The data could be adequately fitted by considering a time-dependant permeation coefficient. The better retention of magnesium at high globule fractions could account for two distinct phenomena: (i) the reduction of the relative volume of the outer phase, and (ii) the attenuation of the permeation coefficient over time induced by interfacial magnesium binding, all the more important than the globule fraction increased. Copyright 2010 Elsevier B.V. All rights reserved.

  18. [Lateral diffusion of saturated phosphatidylcholines in cholesterol-containing bilayers].

    PubMed

    Filippov, A V; Rudakova, M A; Oradd, G; Lindblom, J

    2007-01-01

    Lateral diffusion in oriented bilayers of saturated cholesterol-containing phosphatidylcholines, dipalmitoylphosphatidylcholine and dimyrilstoylphosphatidylcholine upon their limiting hydration has been studied by NMR with impulse gradient of magnetic field. For both systems, similar dependences of the coefficient of lateral diffusion on temperature and cholesterol concentration were observed, which agree with the phase diagram showing the presence of regions of ordered and unordered liquid-crystalline phases and a two-phase region. Under similar conditions, the coefficient of lateral diffusion for dipalmytoylphosphatidylcholine has lower values, which is in qualitative agreement with its greater molecular mass. A comparison of data for dipalmytoylphosphatidylcholine with the results obtained earlier for dipalmytoylsphyngomyelin/cholesterol under the same conditions shows, despite a similarity in phase diagrams, greater (two- to threefold) differences in the values of the coefficient of lateral diffusion and a different mode of dependence of the coefficient on cholesterol concentration. A comparison of data for dimyrilstoylphosphatidylcholine with the results obtained previously shows that the values of the coefficient of lateral diffusion and the mode of its dependence on cholesterol concentration coincide in the region of higher concentrations (more than 15 mole %) and differ in the region of lower concentrations (below 15 mole %). The discrepancies may be explained by different contents of water in the systems during the measurements. At a limiting hydration (more than 35%) of water, the coefficient of lateral diffusion decreases with increasing cholesterol concentration. If the content of water is about 25% (as a result of equilibrium hydration from vapors), the coefficient of lateral diffusion of phosphatidylcholine is probably independent of cholesterol concentration. This results from a denser packing of molecules in the bilayer at a lower water concentration, an effect that competes with the ordering effect of cholesterol.

  19. Chemistry of riming: the retention of organic and inorganic atmospheric trace constituents

    NASA Astrophysics Data System (ADS)

    Jost, Alexander; Szakáll, Miklós; Diehl, Karoline; Mitra, Subir K.; Borrmann, Stephan

    2017-08-01

    During free fall in clouds, ice hydrometeors such as snowflakes and ice particles grow effectively by riming, i.e., the accretion of supercooled droplets. Volatile atmospheric trace constituents dissolved in the supercooled droplets may remain in ice during freezing or may be released back to the gas phase. This process is quantified by retention coefficients. Once in the ice phase the trace constituents may be vertically redistributed by scavenging and subsequent precipitation or by evaporation of these ice hydrometeors at high altitudes. Retention coefficients of the most dominant carboxylic acids and aldehydes found in cloud water were investigated in the Mainz vertical wind tunnel under dry-growth (surface temperature less than 0 °C) riming conditions which are typically prevailing in the mixed-phase zone of convective clouds (i.e., temperatures from -16 to -7 °C and a liquid water content (LWC) of 0. 9 ± 0. 2 g m-3). The mean retention coefficients of formic and acetic acids are found to be 0. 68 ± 0. 09 and 0. 63 ± 0. 19. Oxalic and malonic acids as well as formaldehyde show mean retention coefficients of 0. 97 ± 0. 06, 0. 98 ± 0. 08, and 0. 97 ± 0. 11, respectively. Application of a semi-empirical model on the present and earlier wind tunnel measurements reveals that retention coefficients can be well interpreted by the effective Henry's law constant accounting for solubility and dissociation. A parameterization for the retention coefficients has been derived for substances whose aqueous-phase kinetics are fast compared to mass transport timescales. For other cases, the semi-empirical model in combination with a kinetic approach is suited to determine the retention coefficients. These may be implemented in high-resolution cloud models.

  20. Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge

    NASA Astrophysics Data System (ADS)

    Rustenburg, Ariën S.; Dancer, Justin; Lin, Baiwei; Feng, Jianwen A.; Ortwine, Daniel F.; Mobley, David L.; Chodera, John D.

    2016-11-01

    Small molecule distribution coefficients between immiscible nonaqueuous and aqueous phases—such as cyclohexane and water—measure the degree to which small molecules prefer one phase over another at a given pH. As distribution coefficients capture both thermodynamic effects (the free energy of transfer between phases) and chemical effects (protonation state and tautomer effects in aqueous solution), they provide an exacting test of the thermodynamic and chemical accuracy of physical models without the long correlation times inherent to the prediction of more complex properties of relevance to drug discovery, such as protein-ligand binding affinities. For the SAMPL5 challenge, we carried out a blind prediction exercise in which participants were tasked with the prediction of distribution coefficients to assess its potential as a new route for the evaluation and systematic improvement of predictive physical models. These measurements are typically performed for octanol-water, but we opted to utilize cyclohexane for the nonpolar phase. Cyclohexane was suggested to avoid issues with the high water content and persistent heterogeneous structure of water-saturated octanol phases, since it has greatly reduced water content and a homogeneous liquid structure. Using a modified shake-flask LC-MS/MS protocol, we collected cyclohexane/water distribution coefficients for a set of 53 druglike compounds at pH 7.4. These measurements were used as the basis for the SAMPL5 Distribution Coefficient Challenge, where 18 research groups predicted these measurements before the experimental values reported here were released. In this work, we describe the experimental protocol we utilized for measurement of cyclohexane-water distribution coefficients, report the measured data, propose a new bootstrap-based data analysis procedure to incorporate multiple sources of experimental error, and provide insights to help guide future iterations of this valuable exercise in predictive modeling.

  1. The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations

    NASA Astrophysics Data System (ADS)

    Paula Leite, Rodolfo; Freitas, Rodrigo; Azevedo, Rodolfo; de Koning, Maurice

    2016-11-01

    The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B11 through B13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck-Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy calculations.

  2. Adaptable Single Active Loop Thermal Control System (TCS) for Future Space Missions

    NASA Technical Reports Server (NTRS)

    Mudawar, Issam; Lee, Seunghyun; Hasan, Mohammad

    2015-01-01

    This presentation will examine the development of a thermal control system (TCS) for future space missions utilizing a single active cooling loop. The system architecture enables the TCS to be reconfigured during the various mission phases to respond, not only to varying heat load, but to heat rejection temperature as well. The system will consist of an accumulator, pump, cold plates (evaporators), condenser radiator, and compressor, in addition to control, bypass and throttling valves. For cold environments, the heat will be rejected by radiation, during which the compressor will be bypassed, reducing the system to a simple pumped loop that, depending on heat load, can operate in either a single-phase liquid mode or two-phase mode. For warmer environments, the pump will be bypassed, enabling the TCS to operate as a heat pump. This presentation will focus on recent findings concerning two-phase flow regimes, pressure drop, and heat transfer coefficient trends in the cabin and avionics micro-channel heat exchangers when using the heat pump mode. Also discussed will be practical implications of using micro-channel evaporators for the heat pump.

  3. Fractional-order Fourier analysis for ultrashort pulse characterization.

    PubMed

    Brunel, Marc; Coetmellec, Sébastien; Lelek, Mickael; Louradour, Frédéric

    2007-06-01

    We report what we believe to be the first experimental demonstration of ultrashort pulse characterization using fractional-order Fourier analysis. The analysis is applied to the interpretation of spectral interferometry resolved in time (SPIRIT) traces [which are spectral phase interferometry for direct electric field reconstruction (SPIDER)-like interferograms]. First, the fractional-order Fourier transformation is shown to naturally allow the determination of the cubic spectral phase coefficient of pulses to be analyzed. A simultaneous determination of both cubic and quadratic spectral phase coefficients of the pulses using the fractional-order Fourier series expansion is further demonstrated. This latter technique consists of localizing relative maxima in a 2D cartography representing decomposition coefficients. It is further used to reconstruct or filter SPIRIT traces.

  4. Anomalous behavior of poly(ethylene glycol) p-tert-octylphenyl ether (Triton X-100) in the water-cyclohexane system

    NASA Astrophysics Data System (ADS)

    Chernysheva, M. G.; Tyasto, Z. A.; Badun, G. A.

    2009-02-01

    The distribution of Triton X-100 nonionic surfactant in the water-cyclohexane system was investigated by the scintillating phase method. It was shown that an increase in the distribution coefficient as the volume ratio between the aqueous and organic phases grew was explained by the presence in Triton X-100 of homologues with different numbers of ethoxyethyl groups and with the distribution coefficients between the phases different by many times. For the real composition of Triton X-100, distribution coefficients of components of the surfactant were estimated, and the behavior of the surfactant in the system under consideration was simulated; the results were in close agreement with the experimental data.

  5. Two-harmonic complex spectral-domain optical coherence tomography using achromatic sinusoidal phase modulation

    NASA Astrophysics Data System (ADS)

    Lu, Sheng-Hua; Huang, Siang-Ru; Chou, Che-Chung

    2018-03-01

    We resolve the complex conjugate ambiguity in spectral-domain optical coherence tomography (SD-OCT) by using achromatic two-harmonic method. Unlike previous researches, the optical phase of the fiber interferometer is modulated by an achromatic phase shifter based on an optical delay line. The achromatic phase modulation leads to a wavelength-independent scaling coefficient for the two harmonics. Dividing the mean absolute value of the first harmonic by that of the second harmonic in a B-scan interferogram directly gives the scaling coefficient. It greatly simplifies the determination of the magnitude ratio between the two harmonics without the need of third harmonic and cumbersome iterative calculations. The inverse fast Fourier transform of the complex-valued interferogram constructed with the scaling coefficient, first and second harmonics yields a full-range OCT image. Experimental results confirm the effectiveness of the proposed achromatic two-harmonic technique for suppressing the mirror artifacts in SD-OCT images.

  6. [Multi-channel in vivo recording techniques: analysis of phase coupling between spikes and rhythmic oscillations of local field potentials].

    PubMed

    Wang, Ce-Qun; Chen, Qiang; Zhang, Lu; Xu, Jia-Min; Lin, Long-Nian

    2014-12-25

    The purpose of this article is to introduce the measurements of phase coupling between spikes and rhythmic oscillations of local field potentials (LFPs). Multi-channel in vivo recording techniques allow us to record ensemble neuronal activity and LFPs simultaneously from the same sites in the brain. Neuronal activity is generally characterized by temporal spike sequences, while LFPs contain oscillatory rhythms in different frequency ranges. Phase coupling analysis can reveal the temporal relationships between neuronal firing and LFP rhythms. As the first step, the instantaneous phase of LFP rhythms can be calculated using Hilbert transform, and then for each time-stamped spike occurred during an oscillatory epoch, we marked instantaneous phase of the LFP at that time stamp. Finally, the phase relationships between the neuronal firing and LFP rhythms were determined by examining the distribution of the firing phase. Phase-locked spikes are revealed by the non-random distribution of spike phase. Theta phase precession is a unique phase relationship between neuronal firing and LFPs, which is one of the basic features of hippocampal place cells. Place cells show rhythmic burst firing following theta oscillation within a place field. And phase precession refers to that rhythmic burst firing shifted in a systematic way during traversal of the field, moving progressively forward on each theta cycle. This relation between phase and position can be described by a linear model, and phase precession is commonly quantified with a circular-linear coefficient. Phase coupling analysis helps us to better understand the temporal information coding between neuronal firing and LFPs.

  7. Quantifying the equilibrium partitioning of substituted polycyclic aromatic hydrocarbons in aerosols and clouds using COSMOtherm.

    PubMed

    Awonaike, Boluwatife; Wang, Chen; Goss, Kai-Uwe; Wania, Frank

    2017-03-22

    Functional groups attached to polycyclic aromatic hydrocarbons (PAHs) can significantly modify the environmental fate of the parent compound. Equilibrium partition coefficients, which are essential for describing the environmental phase distribution of a compound, are largely unavailable for substituted PAHs (SPAHs). Here, COSMOtherm, a software based on quantum-chemical calculations is used to estimate the atmospherically relevant partition coefficients between the gas phase, the aqueous bulk phase, the water surface and the water insoluble organic matter phase, as well as the salting-out coefficients, for naphthalene, anthracene, phenanthrene, benz(a)anthracene, benzo(a)pyrene and dibenz(a,h)anthracene and 62 of their substituted counterparts. They serve as input parameters for the calculation of equilibrium phase distribution of these compounds in aerosols and clouds. Our results, which were compared with available experimental data, show that the effect of salts, the adsorption to the water surface and the dissolution in a bulk aqueous phase can be safely neglected when estimating the gas-particle partitioning of SPAHs in aerosols. However, for small PAHs with more than one polar functional group the aqueous phase can be the dominant reservoir in a cloud.

  8. Estimation of thermodynamic acidity constants of some penicillinase-resistant penicillins.

    PubMed

    Demiralay, Ebru Çubuk; Üstün, Zehra; Daldal, Y Doğan

    2014-03-01

    In this work, thermodynamic acidity constants (pssKa) of methicillin, oxacillin, nafcillin, cloxacilin, dicloxacillin were determined with reverse phase liquid chromatographic method (RPLC) by taking into account the effect of the activity coefficients in hydro-organic water-acetonitrile binary mixtures. From these values, thermodynamic aqueous acidity constants of these drugs were calculated by different approaches. The linear relationships established between retention factors of the species and the polarity parameter of the mobile phase (ET(N)) was proved to predict accurately retention in LC as a function of the acetonitrile content (38%, 40% and 42%, v/v). Copyright © 2013 Elsevier B.V. All rights reserved.

  9. Comparative Analysis of Various Single-tone Frequency Estimation Techniques in High-order Instantaneous Moments Based Phase Estimation Method

    NASA Astrophysics Data System (ADS)

    Rajshekhar, G.; Gorthi, Sai Siva; Rastogi, Pramod

    2010-04-01

    For phase estimation in digital holographic interferometry, a high-order instantaneous moments (HIM) based method was recently developed which relies on piecewise polynomial approximation of phase and subsequent evaluation of the polynomial coefficients using the HIM operator. A crucial step in the method is mapping the polynomial coefficient estimation to single-tone frequency determination for which various techniques exist. The paper presents a comparative analysis of the performance of the HIM operator based method in using different single-tone frequency estimation techniques for phase estimation. The analysis is supplemented by simulation results.

  10. Permeability of acetic acid across gel and liquid-crystalline lipid bilayers conforms to free-surface-area theory.

    PubMed Central

    Xiang, T X; Anderson, B D

    1997-01-01

    Solubility-diffusion theory, which treats the lipid bilayer membrane as a bulk lipid solvent into which permeants must partition and diffuse across, fails to account for the effects of lipid bilayer chain order on the permeability coefficient of any given permeant. This study addresses the scaling factor that must be applied to predictions from solubility-diffusion theory to correct for chain ordering. The effects of bilayer chemical composition, temperature, and phase structure on the permeability coefficient (Pm) of acetic acid were investigated in large unilamellar vesicles by a combined method of NMR line broadening and dynamic light scattering. Permeability values were obtained in distearoylphosphatidylcholine, dipalmitoylphosphatidylcholine, dimyristoylphosphatidylcholine, and dilauroylphosphatidylcholine bilayers, and their mixtures with cholesterol, at various temperatures both above and below the gel-->liquid-crystalline phase transition temperatures (Tm). A new scaling factor, the permeability decrement f, is introduced to account for the decrease in permeability coefficient from that predicted by solubility-diffusion theory owing to chain ordering in lipid bilayers. Values of f were obtained by division of the observed Pm by the permeability coefficient predicted from a bulk solubility-diffusion model. In liquid-crystalline phases, a strong correlation (r = 0.94) between f and the normalized surface density sigma was obtained: in f = 5.3 - 10.6 sigma. Activation energies (Ea) for the permeability of acetic acid decreased with decreasing phospholipid chain length and correlated with the sensitivity of chain ordering to temperature, [symbol: see text] sigma/[symbol: see text](1/T), as chain length was varied. Pm values decreased abruptly at temperatures below the main phase transition temperatures in pure dipalmitoylphosphatidylcholine and dimyristoylphosphatidylcholine bilayers (30-60-fold) and below the pretransition in dipalmitoylphosphatidylcholine bilayers (8-fold), and the linear relationship between in f and sigma established for liquid-crystalline bilayers was no longer followed. However, in both gel and liquid-crystalline phases in f was found to exhibit an inverse correlation with free surface area (in f = -0.31 - 29.1/af, where af is the average free area (in square angstroms) per lipid molecule). Thus, the lipid bilayer permeability of acetic acid can be predicted from the relevant chain-packing properties in the bilayer (free surface area), regardless of whether chain ordering is varied by changes in temperature, lipid chain length, cholesterol concentration, or bilayer phase structure, provided that temperature effects on permeant dehydration and diffusion and the chain-length effects on bilayer barrier thickness are properly taken into account. PMID:8994607

  11. Experimental investigation on the effects of non-cyclical frequency and amplitude variation on dynamic stall

    NASA Astrophysics Data System (ADS)

    Heintz, Kyle C.

    An experimental study of a cambered airfoil undergoing non-cyclical, transient pitch trajectories and the resulting effects on the dynamic stall phenomenon is presented. Surface pressure measurements and airfoil incidence angle are acquired simultaneously to resolve instantaneous aerodynamic load coefficients at Mach numbers ranging from 0.2 to 0.4. Derived from these coefficients are various formulations of the aerodynamic damping factor, referred to copiously throughout. Using a two-motor mechanism, each providing independent frequency and amplitude input to the airfoil, unique pitch motions can be implemented by actively controlling the phase between inputs. This work primarily focuses on three pitch motion schemas, the first of which is a "chirp" style trajectory featuring concurrent exponential frequency growth and amplitude decay. Second, these parameters are tested separately to determine their individual contributions. Lastly, a novel dual harmonic pitch motion is devised which rapidly traverses dynamic stall regimes on an inter-cycle basis by modulating the static-stall penetration angle. Throughout all results presented, there is evidence that for consecutive pitch-cycles, the process of dynamic stall is affected when prior oscillations prior have undergone deeper stall-penetration angles. In other words when stall-penetration is descending, retreating from a regime of light or deep stall, statistics of load coefficients, such as damping coefficient, maximum lift, minimum quarter-chord moment, and their phase relationships, do not match the values seen when stall-penetration was growing. The outcomes herein suggest that the airfoil retains some memory of previous flow separation which has the potential to change the influence of the dynamic stall vortex.

  12. Retention behavior of isomeric polycyclic aromatic sulfur heterocycles in gas chromatography on stationary phases of different selectivity

    PubMed Central

    Wilson, Walter B.; Sander, Lane C.; Oña-Ruales, Jorge O.; Mössner, Stephanie G.; Sidisky, Leonard M.; Lee, Milton L.; Wise, Stephen A.

    2017-01-01

    Retention indices for 48 polycyclic aromatic sulfur heterocycles (PASHs) were determined using gas chromatography with three different stationary phases: a 50% phenyl phase, a 50% liquid crystalline dimethylpolysiloxane (LC-DMPS) phase, and an ionic liquid (IL) phase. Correlations between the retention behavior on the three stationary phases and PASH geometry (L/B and T, i.e., length-to-breadth ratio and thickness, respectively) were investigated for the following four isomer sets: (1) 4 three-ring molecular mass (MM) 184 Da PASHs, (2) 13 four-ring MM 234 Da PASHs, (3) 10 five-ring MM 258 Da PASHs, and (4) 20 five-ring MM 284 Da PASHs. Correlation coefficients for retention on the 50% LC-DMPS vs L/B ranged from r = 0.50 (MM 284 Da) to r = 0.77 (MM 234 Da). Correlation coefficients for retention on the IL phase vs L/B ranged from r = 0.31 (MM 234 Da) to r = 0.54 (MM 284 Da). Correlation coefficients for retention on the 50% phenyl vs L/B ranged from r = 0.14 (MM 258 Da) to r = 0.59 (MM 284 Da). Several correlation trends are discussed in detail for the retention behavior of PASH on the three stationary phases. PMID:28089272

  13. Retention behavior of isomeric polycyclic aromatic sulfur heterocycles in gas chromatography on stationary phases of different selectivity.

    PubMed

    Wilson, Walter B; Sander, Lane C; Oña-Ruales, Jorge O; Mössner, Stephanie G; Sidisky, Leonard M; Lee, Milton L; Wise, Stephen A

    2017-02-17

    Retention indices for 48 polycyclic aromatic sulfur heterocycles (PASHs) were determined using gas chromatography with three different stationary phases: a 50% phenyl phase, a 50% liquid crystalline dimethylpolysiloxane (LC-DMPS) phase, and an ionic liquid (IL) phase. Correlations between the retention behavior on the three stationary phases and PASH geometry (L/B and T, i.e., length-to-breadth ratio and thickness, respectively) were investigated for the following four isomer sets: (1) 4 three-ring molecular mass (MM) 184Da PASHs, (2) 13 four-ring MM 234Da PASHs, (3) 10 five-ring MM 258Da PASHs, and (4) 20 five-ring MM 284Da PASHs. Correlation coefficients for retention on the 50% LC-DMPS vs L/B ranged from r=0.50 (MM 284Da) to r=0.77 (MM 234Da). Correlation coefficients for retention on the IL phase vs L/B ranged from r=0.31 (MM 234Da) to r=0.54 (MM 284Da). Correlation coefficients for retention on the 50% phenyl vs L/B ranged from r=0.14 (MM 258Da) to r=0.59 (MM 284Da). Several correlation trends are discussed in detail for the retention behavior of PASH on the three stationary phases. Published by Elsevier B.V.

  14. Low noise buffer amplifiers and buffered phase comparators for precise time and frequency measurement and distribution

    NASA Technical Reports Server (NTRS)

    Eichinger, R. A.; Dachel, P.; Miller, W. H.; Ingold, J. S.

    1982-01-01

    Extremely low noise, high performance, wideband buffer amplifiers and buffered phase comparators were developed. These buffer amplifiers are designed to distribute reference frequencies from 30 KHz to 45 MHz from a hydrogen maser without degrading the hydrogen maser's performance. The buffered phase comparators are designed to intercompare the phase of state of the art hydrogen masers without adding any significant measurement system noise. These devices have a 27 femtosecond phase stability floor and are stable to better than one picosecond for long periods of time. Their temperature coefficient is less than one picosecond per degree C, and they have shown virtually no voltage coefficients.

  15. Computational Fluid Dynamics Study of Swimmer's Hand Velocity, Orientation, and Shape: Contributions to Hydrodynamics

    PubMed Central

    Bilinauskaite, Milda; Mantha, Vishveshwar Rajendra; Rouboa, Abel Ilah; Ziliukas, Pranas; Silva, Antonio Jose

    2013-01-01

    The aim of this paper is to determine the hydrodynamic characteristics of swimmer's scanned hand models for various combinations of both the angle of attack and the sweepback angle and shape and velocity of swimmer's hand, simulating separate underwater arm stroke phases of freestyle (front crawl) swimming. Four realistic 3D models of swimmer's hand corresponding to different combinations of separated/closed fingers positions were used to simulate different underwater front crawl phases. The fluid flow was simulated using FLUENT (ANSYS, PA, USA). Drag force and drag coefficient were calculated using (computational fluid dynamics) CFD in steady state. Results showed that the drag force and coefficient varied at the different flow velocities on all shapes of the hand and variation was observed for different hand positions corresponding to different stroke phases. The models of the hand with thumb adducted and abducted generated the highest drag forces and drag coefficients. The current study suggests that the realistic variation of both the orientation angles influenced higher values of drag, lift, and resultant coefficients and forces. To augment resultant force, which affects swimmer's propulsion, the swimmer should concentrate in effectively optimising achievable hand areas during crucial propulsive phases. PMID:23691493

  16. Genetic Algorithm Phase Retrieval for the Systematic Image-Based Optical Alignment Testbed

    NASA Technical Reports Server (NTRS)

    Taylor, Jaime; Rakoczy, John; Steincamp, James

    2003-01-01

    Phase retrieval requires calculation of the real-valued phase of the pupil fimction from the image intensity distribution and characteristics of an optical system. Genetic 'algorithms were used to solve two one-dimensional phase retrieval problem. A GA successfully estimated the coefficients of a polynomial expansion of the phase when the number of coefficients was correctly specified. A GA also successfully estimated the multiple p h e s of a segmented optical system analogous to the seven-mirror Systematic Image-Based Optical Alignment (SIBOA) testbed located at NASA s Marshall Space Flight Center. The SIBOA testbed was developed to investigate phase retrieval techniques. Tiphilt and piston motions of the mirrors accomplish phase corrections. A constant phase over each mirror can be achieved by an independent tip/tilt correction: the phase Conection term can then be factored out of the Discrete Fourier Tranform (DFT), greatly reducing computations.

  17. Nd-Fe-B/Sm-M/Nd-M (M = Fe, Co, Ti, Cu, Zr) hybrid magnets with improved thermal stability

    NASA Astrophysics Data System (ADS)

    Grigoras, M.; Lostun, M.; Urse, M.; Borza, F.; Chiriac, H.; Lupu, N.

    2018-02-01

    Hybrid magnets of Nd12Fe82B6(2:14:1-phase)/Nd9.4Fe59Co25.3Ti6.3(3:29-phase) and Nd12Fe82B6/Sm11.1Co65.8Fe8.9Cu10.7Zr3.5(2:17-phase) with different weight ratio have been prepared by spark plasma sintering pressing technique from ball-milled powders obtained from melt-spun ribbons. Influence of the ratio between the two phases on the magnetic properties and thermal stability of the hybrid magnets was studied. It has been found that the ratio has a remarkable influence, especially on the thermal stability of the bulk magnets. However, the magnetic properties of such type of hybrid magnets result not only from the type and ratio of components but also from the interaction between them. It was found that in NdFeB/3:29 hybrid magnets with 15% content of 3:29-phase, the temperature coefficients of remanence (α) and of coercivity (β) are improved from -0.095 to -0.082 (%/°C) and from -0.57 to -0.47 (%/°C), respectively, as compared to the Nd2Fe14B single-phase counterpart. While for the NdFeB/2:17 hybrid magnets the content of 2:17-phase is not significantly influencing the temperature coefficient of induction (α), the temperature coefficient of °C (β) increases up to -0.41 (%/°C) for 10% content of 2:17-phase. The increase in the reversible temperature coefficients of hybrid magnets indicate a remarkable improvement of their thermal stability.

  18. Determination of partition coefficient and analysis of nitrophenols by three-phase liquid-phase microextraction coupled with capillary electrophoresis.

    PubMed

    Sanagi, Mohd Marsin; Miskam, Mazidatulakmam; Wan Ibrahim, Wan Aini; Hermawan, Dadan; Aboul-Enein, Hassan Y

    2010-07-01

    A three-phase hollow fiber liquid-phase microextraction method coupled with CE was developed and used for the determination of partition coefficients and analysis of selected nitrophenols in water samples. The selected nitrophenols were extracted from 14 mL of aqueous solution (donor solution) with the pH adjusted to pH 3 into an organic phase (1-octanol) immobilized in the pores of the hollow fiber and finally backextracted into 40.0 microL of the acceptor phase (NaOH) at pH 12.0 located inside the lumen of the hollow fiber. The extractions were carried out under the following optimum conditions: donor solution, 0.05 M H(3)PO(4), pH 3.0; organic solvent, 1-octanol; acceptor solution, 40 microL of 0.1 M NaOH, pH 12.0; agitation rate, 1050 rpm; extraction time, 15 min. Under optimized conditions, the calibration curves for the analytes were linear in the range of 0.05-0.30 mg/L with r(2)>0.9900 and LODs were in the range of 0.01-0.04 mg/L with RSDs of 1.25-2.32%. Excellent enrichment factors of up to 398-folds were obtained. It was found that the partition coefficient (K(a/d)) values were high for 2-nitrophenol, 3-nitrophenol, 4-nitrophenol, 2,4-dinitrophenol and 2,6-dinitrophenol and that the individual partition coefficients (K(org/d) and K(a/org)) promoted efficient simultaneous extraction from the donor through the organic phase and further into the acceptor phase. The developed method was successfully applied for the analysis of water samples.

  19. Dissipative particle dynamics: Systematic parametrization using water-octanol partition coefficients

    NASA Astrophysics Data System (ADS)

    Anderson, Richard L.; Bray, David J.; Ferrante, Andrea S.; Noro, Massimo G.; Stott, Ian P.; Warren, Patrick B.

    2017-09-01

    We present a systematic, top-down, thermodynamic parametrization scheme for dissipative particle dynamics (DPD) using water-octanol partition coefficients, supplemented by water-octanol phase equilibria and pure liquid phase density data. We demonstrate the feasibility of computing the required partition coefficients in DPD using brute-force simulation, within an adaptive semi-automatic staged optimization scheme. We test the methodology by fitting to experimental partition coefficient data for twenty one small molecules in five classes comprising alcohols and poly-alcohols, amines, ethers and simple aromatics, and alkanes (i.e., hexane). Finally, we illustrate the transferability of a subset of the determined parameters by calculating the critical micelle concentrations and mean aggregation numbers of selected alkyl ethoxylate surfactants, in good agreement with reported experimental values.

  20. Reentrant Structural and Optical Properties and Large Positive Thermal Expansion in Perovskite Formamidinium Lead Iodide.

    PubMed

    Fabini, Douglas H; Stoumpos, Constantinos C; Laurita, Geneva; Kaltzoglou, Andreas; Kontos, Athanassios G; Falaras, Polycarpos; Kanatzidis, Mercouri G; Seshadri, Ram

    2016-12-05

    The structure of the hybrid perovskite HC(NH 2 ) 2 PbI 3 (formamidinium lead iodide) reflects competing interactions associated with molecular motion, hydrogen bonding tendencies, thermally activated soft octahedral rotations, and the propensity for the Pb 2+ lone pair to express its stereochemistry. High-resolution synchrotron X-ray powder diffraction reveals a continuous transition from the cubic α-phase (Pm3‾ m, #221) to a tetragonal β-phase (P4/mbm, #127) at around 285 K, followed by a first-order transition to a tetragonal γ-phase (retaining P4/mbm, #127) at 140 K. An unusual reentrant pseudosymmetry in the β-to-γ phase transition is seen that is also reflected in the photoluminescence. Around room temperature, the coefficient of volumetric thermal expansion is among the largest for any extended crystalline solid. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Raman studies of phase transitions in ferroelectric [C2H5NH3]2ZnCl4

    NASA Astrophysics Data System (ADS)

    Ben Mohamed, C.; Karoui, K.; Bulou, A.; Ben Rhaiem, A.

    2017-03-01

    The present paper accounted for the synthesis, differential scanning calorimetric and vibrational spectroscopy of [C2H5NH3]2ZnCl4grown at room temperature. Differential scanning calorimetric (DSC) disclosed five phase transitions at T1=231 K, T2=234 K, T3=237 K, T4=247 K and T5=312 K. The temperature dependence of the dielectric constant at different temperatures proved that this compound is ferroelectric below 238 K. Raman spectra as function temperature have been used to characterize these transitions and their nature, which indicates a change of the some peak near the transitions phase. The analysis of the wavenumber and the line width based on the order-disorder model allowed to obtain information relative to the thermal coefficient and the activation energy near the transitions phase.

  2. Determination of the Accomodation Coefficient Using Vapor/Gas Bubble Dynamics in an Acoustic Field

    NASA Technical Reports Server (NTRS)

    Gumerov, Nail A.

    1999-01-01

    Non-equilibrium liquid/vapor phase transformations can occur in superheated or subcooled liquids in fast processes such as in evaporation in a vacuum, in processing of molten metals, and in vapor explosions. The rate at which such a phase transformation occurs, Xi, can be described by the Hertz-Knudsen-Langmuir formula. More than one century of the history of the accommodation coefficient measurements shows many problems with its determination. This coefficient depends on the temperature, is sensitive to the conditions at the interface, and is influenced by small amounts of impurities. Even recent measurements of the accommodation coefficient for water (Hagen et al, 1989) showed a huge variation in Beta from 1 for 1 micron droplets to 0.006 for 15 micron droplets. Moreover, existing measurement techniques for the accommodation coefficient are complex and expensive. Thus development of a relatively inexpensive and reliable technique for measurement of the accommodation coefficient for a wide range of substances and temperatures is of great practical importance.

  3. Fluorescence recovery after photo-bleaching as a method to determine local diffusion coefficient in the stratum corneum.

    PubMed

    Anissimov, Yuri G; Zhao, Xin; Roberts, Michael S; Zvyagin, Andrei V

    2012-10-01

    Fluorescence recovery after photo-bleaching experiments were performed in human stratum corneum in vitro. Fluorescence multiphoton tomography was used, which allowed the dimensions of the photobleached volume to be at the micron scale and located fully within the lipid phase of the stratum corneum. Analysis of the fluorescence recovery data with simplified mathematical models yielded the diffusion coefficient of small molecular weight organic fluorescent dye Rhodamine B in the stratum corneum lipid phase of about (3-6) × 10(-9)cm(2) s(-1). It was concluded that the presented method can be used for detailed analysis of localised diffusion coefficients in the stratum corneum phases for various fluorescent probes. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. Comparison of the magnitude and phase of the reflection coefficient from a smooth water/sand interface with elastic and poroelastic models

    NASA Astrophysics Data System (ADS)

    Isakson, Marcia; Camin, H. John; Canepa, Gaetano

    2005-04-01

    The reflection coefficient from a sand/water interface is an important parameter in modeling the acoustics of littoral environments. Many models have been advanced to describe the influence of the sediment parameters and interface roughness parameters on the reflection coefficient. In this study, the magnitude and phase of the reflection coefficient from 30 to 160 kHz is measured in a bistatic experiment on a smoothed water/sand interface at grazing angles from 5 to 75 degrees. The measured complex reflection coefficient is compared with the fluid model, the elastic model and poro-elastic models. Effects of rough surface scattering are investigated using the Bottom Response from Inhomogeneities and Surface using Small Slope Approximation (BoRIS-SSA). Spherical wave effects are modeled using plane wave decomposition. Models are considered for their ability to predict the measured results using realistic parameters. [Work supported by ONR, Ocean Acoustics.

  5. Development of a Thermodynamic Model for the Hanford Tank Waste Operations Simulator - 12193

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Carter, Robert; Seniow, Kendra

    The Hanford Tank Waste Operations Simulator (HTWOS) is the current tool used by the Hanford Tank Operations Contractor for system planning and assessment of different operational strategies. Activities such as waste retrievals in the Hanford tank farms and washing and leaching of waste in the Waste Treatment and Immobilization Plant (WTP) are currently modeled in HTWOS. To predict phase compositions during these activities, HTWOS currently uses simple wash and leach factors that were developed many years ago. To improve these predictions, a rigorous thermodynamic framework has been developed based on the multi-component Pitzer ion interaction model for use with severalmore » important chemical species in Hanford tank waste. These chemical species are those with the greatest impact on high-level waste glass production in the WTP and whose solubility depends on the processing conditions. Starting with Pitzer parameter coefficients and species chemical potential coefficients collated from open literature sources, reconciliation with published experimental data led to a self-consistent set of coefficients known as the HTWOS Pitzer database. Using Gibbs energy minimization with the Pitzer ion interaction equations in Microsoft Excel,1 a number of successful predictions were made for the solubility of simple mixtures of the chosen species. Currently, this thermodynamic framework is being programmed into HTWOS as the mechanism for determining the solid-liquid phase distributions for the chosen species, replacing their simple wash and leach factors. Starting from a variety of open literature sources, a collection of Pitzer parameters and species chemical potentials, as functions of temperature, was tested for consistency and accuracy by comparison with available experimental thermodynamic data (e.g., osmotic coefficients and solubility). Reconciliation of the initial set of parameter coefficients with the experimental data led to the development of the self-consistent set known as the HTWOS Pitzer database. Using Microsoft Excel to formulate the Gibbs energy minimization method and the multi-component Pitzer ion interaction equations, several predictions of the solubility of solute mixtures at various temperatures were made using the HTWOS Pitzer database coefficients. Examples of these predictions are shown in Figure 3 and Figure 4. A listing of the entire HTWOS Pitzer database can be found in RPP-RPT-50703. Currently, work is underway to install the Pitzer ion interaction model in HTWOS as the mechanism for determining the solid-liquid phase distributions of select waste constituents during tank retrievals and subsequent washing and leaching of the waste. Validation of the Pitzer ion interaction model in HTWOS will be performed with analytical laboratory data of actual tank waste. This change in HTWOS is expected to elicit shifts in mission criteria, such as mission end date and quantity of high-level waste glass produced by WTP, as predicted by HTWOS. These improvements to the speciation calculations in HTWOS, however, will establish a better planning basis and facilitate more effective and efficient future operations of the WTP. (authors)« less

  6. Simulation of co-phase error correction of optical multi-aperture imaging system based on stochastic parallel gradient decent algorithm

    NASA Astrophysics Data System (ADS)

    He, Xiaojun; Ma, Haotong; Luo, Chuanxin

    2016-10-01

    The optical multi-aperture imaging system is an effective way to magnify the aperture and increase the resolution of telescope optical system, the difficulty of which lies in detecting and correcting of co-phase error. This paper presents a method based on stochastic parallel gradient decent algorithm (SPGD) to correct the co-phase error. Compared with the current method, SPGD method can avoid detecting the co-phase error. This paper analyzed the influence of piston error and tilt error on image quality based on double-aperture imaging system, introduced the basic principle of SPGD algorithm, and discuss the influence of SPGD algorithm's key parameters (the gain coefficient and the disturbance amplitude) on error control performance. The results show that SPGD can efficiently correct the co-phase error. The convergence speed of the SPGD algorithm is improved with the increase of gain coefficient and disturbance amplitude, but the stability of the algorithm reduced. The adaptive gain coefficient can solve this problem appropriately. This paper's results can provide the theoretical reference for the co-phase error correction of the multi-aperture imaging system.

  7. New insights into the structure, chemistry, and properties of Cu 4SnS 4

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Choudhury, Amitava; Mohapatra, Sudip; Yaghoobnejad Asl, Hooman

    The ambient temperature structure of Cu 4SnS 4 has been revisited and the recently reported low temperature structure has been confirmed from single-crystal X-ray diffraction data. A structural phase transition from a large monoclinic unit cell at low temperature to a smaller orthorhombic unit cell at high temperature has been observed. The room temperature phase exhibited disorder in the two copper sites, which is a different finding from earlier reports. The low temperature monoclinic form crystallizes in P2 1/c space group, which is isostructural with Cu 4GeS 4. The phase transition has also been studied with variable temperature powder X-raymore » diffraction and 119Sn Mössbauer spectroscopy. The Seebeck coefficients and electrical resistivity of polycrystalline Cu 4SnS 4 are reported from 16 to 400 K on hot pressed pellets. Thermal conductivity measurements at high temperatures, 350 – 750 K exhibited very low thermal conductivities in the range 0.28 – 0.35 W K –1 m –1. In all the transport measurements the phase transition has been observed at around 232 K. Resistivity decreases, while Seebeck coefficient increases after the phase transition during warming up from low to high temperatures. This change in resistivity has been correlated with the results of first-principles electronic band structure calculations using highly-accurate screened-exchange local density approximation. It was found that both the low hole effective mass of 0.63 me for the Γ→Y crystallographic direction and small band gap, 0.49 eV, are likely to contribute to the observed higher conductivity of the orthorhombic phase. Cu 4SnS 4 is also electrochemically active and shows reversible reaction with lithium between 1.7 and 3.5 volts.« less

  8. New insights into the structure, chemistry, and properties of Cu 4SnS 4

    DOE PAGES

    Choudhury, Amitava; Mohapatra, Sudip; Yaghoobnejad Asl, Hooman; ...

    2017-05-25

    The ambient temperature structure of Cu 4SnS 4 has been revisited and the recently reported low temperature structure has been confirmed from single-crystal X-ray diffraction data. A structural phase transition from a large monoclinic unit cell at low temperature to a smaller orthorhombic unit cell at high temperature has been observed. The room temperature phase exhibited disorder in the two copper sites, which is a different finding from earlier reports. The low temperature monoclinic form crystallizes in P2 1/c space group, which is isostructural with Cu 4GeS 4. The phase transition has also been studied with variable temperature powder X-raymore » diffraction and 119Sn Mössbauer spectroscopy. The Seebeck coefficients and electrical resistivity of polycrystalline Cu 4SnS 4 are reported from 16 to 400 K on hot pressed pellets. Thermal conductivity measurements at high temperatures, 350 – 750 K exhibited very low thermal conductivities in the range 0.28 – 0.35 W K –1 m –1. In all the transport measurements the phase transition has been observed at around 232 K. Resistivity decreases, while Seebeck coefficient increases after the phase transition during warming up from low to high temperatures. This change in resistivity has been correlated with the results of first-principles electronic band structure calculations using highly-accurate screened-exchange local density approximation. It was found that both the low hole effective mass of 0.63 me for the Γ→Y crystallographic direction and small band gap, 0.49 eV, are likely to contribute to the observed higher conductivity of the orthorhombic phase. Cu 4SnS 4 is also electrochemically active and shows reversible reaction with lithium between 1.7 and 3.5 volts.« less

  9. Diffusion of oxygen through cork stopper: is it a Knudsen or a Fickian mechanism?

    PubMed

    Lagorce-Tachon, Aurélie; Karbowiak, Thomas; Simon, Jean-Marc; Gougeon, Régis; Bellat, Jean-Pierre

    2014-09-17

    The aim of this work is to identify which law governs oxygen transfer through cork: Knudsen or Fickian mechanism. This is important to better understand wine oxidation during post-bottling aging. Oxygen transfer through cork wafers is measured at 298 K using a manometric permeation technique. Depending on the mechanism, we can extract the transport coefficients. Increasing the initial pressure of oxygen from 50 to 800 hPa leads to a change in the values of the transport coefficients. This implies that oxygen transport through cork does not obey the Knudsen law. From these results, we conclude that the limiting step of oxygen transport through cork occurs in the cell wall following Fickian law. From the diffusion dependence's coefficients with pressure, we also extract by applying transition state theory an apparent activation volume of 45 ± 4 nm(3). This high value indicates that oxygen molecules also diffuse from one site to another by passing through a gas phase.

  10. A new method for the preparation of a [Sn2(H2PO2)3]Br SHG-active polar crystal via surfactant-induced strategy.

    PubMed

    Xie, Jie-Ling; Zhou, Yu-Hua; Li, Long-Hua; Zhang, Jian-Han; Song, Jun-Ling

    2017-07-25

    Herein, unprecedented NLO-brominated tin hypophosphites, namely [Sn 2 (H 2 PO 2 ) 3 ]Br, were discovered via a facile surfactant-induced method, which displayed a moderate powder SHG intensity (3.0 × KDP) in type - I phase matching behavior. This complex has high chemical and thermal stability at room temperature. DFT calculations and SHG coefficient analyses revealed that the alignment of the SHG-active-units SnO 3 trigonal pyramids and Br - anions in its structure mainly contribute to the macroscopical SHG behaviors.

  11. Splay fault slip in a subduction margin, a new model of evolution

    NASA Astrophysics Data System (ADS)

    Conin, Marianne; Henry, Pierre; Godard, Vincent; Bourlange, Sylvain

    2012-08-01

    In subduction zones, major thrusts called splay faults are thought to slip coseismically during large earthquakes affecting the main plate interface. We propose an analytical condition for the activation of a splay fault based on force balance calculations and suggest thrusting along the splay fault is generally conditioned by the growth of the accretionary wedge, or by the erosion of the hanging wall. In theory, normal slip on the splay fault may occur when the décollement has a very low friction coefficient seaward. Such a low friction also implies an unstable extensional state within the outer wedge. Finite element elasto-plastic calculations with a geometry based on the Nankai Kumano section were performed and confirm that this analytical condition is a valid approximation. Furthermore, localized extension at a shallow level in the splay hanging wall is observed in models for a wide range of friction coefficients (from ∼0 to the value of internal friction coefficient of the rock, here equals to 0.4). The timing of slip established for the splay fault branch drilled on Nankai Kumano transect suggests a phase of concurrent splay and accretionary wedge growth ≈2 Ma to ≈1.5 Ma, followed by a locking of the splay ≈1.3 Ma. Active extension is observed in the hanging wall. This evolution can be explained by the activation of a deeper and weaker décollement, followed by an interruption of accretion. Activation of a splay as a normal fault, as hypothesized in the case of the Tohoku 2011 earthquake, can be achieved only if the friction coefficient on the décollement drops to near zero. We conclude that the tectonic stress state largely determines long-term variations of tightly related splay fault and outer décollement activity and thus influences where and how coseismic rupture ends, but that occurrence of normal slip on a splay fault requires coseismic friction reduction.

  12. The theoretical ultimate magnetoelectric coefficients of magnetoelectric composites by optimization design

    NASA Astrophysics Data System (ADS)

    Wang, H.-L.; Liu, B.

    2014-03-01

    This paper investigates what is the largest magnetoelectric (ME) coefficient of ME composites, and how to realize it. From the standpoint of energy conservation, a theoretical analysis is carried out on an imaginary lever structure consisting of a magnetostrictive phase, a piezoelectric phase, and a rigid lever. This structure is a generalization of various composite layouts for optimization on ME effect. The predicted theoretical ultimate ME coefficient plays a similar role as the efficiency of ideal heat engine in thermodynamics, and is used to evaluate the existing typical ME layouts, such as the parallel sandwiched layout and the serial layout. These two typical layouts exhibit ME coefficient much lower than the theoretical largest values, because in the general analysis the stress amplification ratio and the volume ratio can be optimized independently and freely, but in typical layouts they are dependent or fixed. To overcome this shortcoming and achieve the theoretical largest ME coefficient, a new design is presented. In addition, it is found that the most commonly used electric field ME coefficient can be designed to be infinitely large. We doubt the validity of this coefficient as a reasonable ME effect index and consider three more ME coefficients, namely the electric charge ME coefficient, the voltage ME coefficient, and the static electric energy ME coefficient. We note that the theoretical ultimate value of the static electric energy ME coefficient is finite and might be a more proper measure of ME effect.

  13. The theoretical ultimate magnetoelectric coefficients of magnetoelectric composites by optimization design

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, H.-L.; Liu, B., E-mail: liubin@tsinghua.edu.cn

    2014-03-21

    This paper investigates what is the largest magnetoelectric (ME) coefficient of ME composites, and how to realize it. From the standpoint of energy conservation, a theoretical analysis is carried out on an imaginary lever structure consisting of a magnetostrictive phase, a piezoelectric phase, and a rigid lever. This structure is a generalization of various composite layouts for optimization on ME effect. The predicted theoretical ultimate ME coefficient plays a similar role as the efficiency of ideal heat engine in thermodynamics, and is used to evaluate the existing typical ME layouts, such as the parallel sandwiched layout and the serial layout.more » These two typical layouts exhibit ME coefficient much lower than the theoretical largest values, because in the general analysis the stress amplification ratio and the volume ratio can be optimized independently and freely, but in typical layouts they are dependent or fixed. To overcome this shortcoming and achieve the theoretical largest ME coefficient, a new design is presented. In addition, it is found that the most commonly used electric field ME coefficient can be designed to be infinitely large. We doubt the validity of this coefficient as a reasonable ME effect index and consider three more ME coefficients, namely the electric charge ME coefficient, the voltage ME coefficient, and the static electric energy ME coefficient. We note that the theoretical ultimate value of the static electric energy ME coefficient is finite and might be a more proper measure of ME effect.« less

  14. Modal phase measuring deflectometry

    DOE PAGES

    Huang, Lei; Xue, Junpeng; Gao, Bo; ...

    2016-10-14

    Here in this work, a model based method is applied to phase measuring deflectometry, which is named as modal phase measuring deflectometry. The height and slopes of the surface under test are represented by mathematical models and updated by optimizing the model coefficients to minimize the discrepancy between the reprojection in ray tracing and the actual measurement. The pose of the screen relative to the camera is pre-calibrated and further optimized together with the shape coefficients of the surface under test. Simulations and experiments are conducted to demonstrate the feasibility of the proposed approach.

  15. Modeling of Thermal Phase Noise in a Solid Core Photonic Crystal Fiber-Optic Gyroscope.

    PubMed

    Song, Ningfang; Ma, Kun; Jin, Jing; Teng, Fei; Cai, Wei

    2017-10-26

    A theoretical model of the thermal phase noise in a square-wave modulated solid core photonic crystal fiber-optic gyroscope has been established, and then verified by measurements. The results demonstrate a good agreement between theory and experiment. The contribution of the thermal phase noise to the random walk coefficient of the gyroscope is derived. A fiber coil with 2.8 km length is used in the experimental solid core photonic crystal fiber-optic gyroscope, showing a random walk coefficient of 9.25 × 10 -5 deg/√h.

  16. Worldwide photometry and lightcurve observations of 1 Ceres during the 1975-1976 apparition

    NASA Technical Reports Server (NTRS)

    Tedesco, E. F.; Taylor, R. C.; Drummond, J.; Harwood, D.; Nickoloff, I.; Scaltriti, F.; Zappala, V.; Schober, H. J.

    1983-01-01

    Lightcurves and UBV photometry of Ceres from the 1975-1976 apparition are presented. The synodic period is 0.37812 + or 0.00004 day, the mean absolute V magnitude is 3.61 + or 0.03, and the phase coefficient is 0.040 + or - 0.001 mag/deg. The U-B and B-V phase coefficients are +0.0015 + or - 0.0007 and +0.0006 + or - 0.0003 mag/deg, respectively. The colors at zero phase are B-V = +0.70 + or - 0.01 and U-B = +0.41 + or 0.01.

  17. Estimation of excess energies and activity coefficients for the penternary Ni-Cr-Co-Al-Mo system and its subsystems

    NASA Astrophysics Data System (ADS)

    Dogan, A.; Arslan, H.; Dogan, T.

    2015-06-01

    Using different prediction methods, such as the General Solution Model of Kohler and Muggianu, the excess energy and activities of molybdenum for the sections of the phase diagram for the penternary Ni-Cr-Co-Al-Mo system with mole ratios xNi/ xMo = 1, xCr/ xMo = 1, xCo/ xMo = 1, and xAl/ xMo = r = 0.5 and 1, were thermodynamically investigated at a temperature of 2000 K, whereas the excess energy and activities of Bi for the section corresponding to the ternary Bi-Ga-Sb system with mole ratio xGa/ xSb = 1/9 were thermodynamically investigated at a temperature of 1073 K. In the case of r = 0.5 and 1 in the alloys Ni-Cr-Co-Al-Mo, a positive deviation in the activity coefficient was revealed, as molybdenum content increased. Moreover, in the calculations performed in Chou's GSM model, the obtained values for excess Gibbs energies are negative in the whole concentration range of bismuth at 1073 K and exhibit the minimum of about -2.2 kJ/mol at the mole ratio xGa/ xSb = 1/9 in the alloy Bi-Ga-Sb.

  18. Development and validation of a quality of life instrument for Kashin-Beck disease: an endemic osteoarthritis in China.

    PubMed

    Fang, H; Guo, X; Farooq, U; Xia, C; Dong, R

    2012-07-01

    To develop and validate a disease-specific Quality of Life (QOL) measure for a specialized osteoarthritis (OA)-Kashin-Beck disease (KBD). The standard methodology used for developing QOL instruments was employed. In phase 1, initially a group of health care professionals (HCPs) and KBD patient defined the overall concept of KBDQOL. It was followed by generation of an item pool through literature review, in-depth interview of 20 KBD patients and eight KBD HCPs and four focus group discussions. In phase 2, 368 KBD patients were interviewed and the reinterview of 95 participants, 10-14 days later assessed the reproducibility of the KBDQOL instrument. A 37 items draft instrument was devised during phase 1. Principal Component Analysis (PCA) revealed six domains: physical function, activity limitation, social support, economics, mental health, and general health. Cronbach's alphas of six domains ranged from 0.77 to 0.90. The test-retest reliability (intraclass co-relation coefficient) of six domains was satisfactory, and ranged from 0.73 to 0.90. The smallest detectable change ranged from 13.2 to 30.2 points at the individual level and from 1.4 to 3.1 points at the group level for different domains. The construct validity was adequate when co-related with the EQ-5D (spearman co-relation coefficients: 0.49-0.61) and WHOQOL-BREF (spearman co-relation coefficients: 0.53-0.68). This resulted into the final version of KBDQOL instrument having 28 items and six domains. The KBDQOL is a simple and easy to use 28-item six dimensional questionnaire. The measure has been developed as a true patient-based questionnaire and demonstrates good measurement properties. Copyright © 2012 Osteoarthritis Research Society International. Published by Elsevier Ltd. All rights reserved.

  19. Analysis of Wind Tunnel Longitudinal Static and Oscillatory Data of the F-16XL Aircraft

    NASA Technical Reports Server (NTRS)

    Klein, Vladislav; Murphy, Patrick C.; Curry, Timothy J.; Brandon, Jay M.

    1997-01-01

    Static and oscillatory wind tunnel data are presented for a 10-percent-scale model of an F-16XL aircraft. Static data include the effect of angle of attack, sideslip angle, and control surface deflections on aerodynamic coefficients. Dynamic data from small-amplitude oscillatory tests are presented at nominal values of angle of attack between 20 and 60 degrees. Model oscillations were performed at five frequencies from 0.6 to 2.9 Hz and one amplitude of 5 degrees. A simple harmonic analysis of the oscillatory data provided Fourier coefficients associated with the in-phase and out-of-phase components of the aerodynamic coefficients. A strong dependence of the oscillatory data on frequency led to the development of models with unsteady terms in the form of indicial functions. Two models expressing the variation of the in-phase and out-of-phase components with angle of attack and frequency were proposed and their parameters estimated from measured data.

  20. Determination of gas & liquid two-phase flow regime transitions in wellbore annulus by virtual mass force coefficient when gas cut

    NASA Astrophysics Data System (ADS)

    Qu, Junbo; Yan, Tie; Sun, Xiaofeng; Chen, Ye; Pan, Yi

    2017-10-01

    With the development of drilling technology to deeper stratum, overflowing especially gas cut occurs frequently, and then flow regime in wellbore annulus is from the original drilling fluid single-phase flow into gas & liquid two-phase flow. By using averaged two-fluid model equations and the basic principle of fluid mechanics to establish the continuity equations and momentum conservation equations of gas phase & liquid phase respectively. Relationship between pressure and density of gas & liquid was introduced to obtain hyperbolic equation, and get the expression of the dimensionless eigenvalue of the equation by using the characteristic line method, and analyze wellbore flow regime to get the critical gas content under different virtual mass force coefficients. Results show that the range of equation eigenvalues is getting smaller and smaller with the increase of gas content. When gas content reaches the critical point, the dimensionless eigenvalue of equation has no real solution, and the wellbore flow regime changed from bubble flow to bomb flow. When virtual mass force coefficients are 0.50, 0.60, 0.70 and 0.80 respectively, the critical gas contents are 0.32, 0.34, 0.37 and 0.39 respectively. The higher the coefficient of virtual mass force, the higher gas content in wellbore corresponding to the critical point of transition flow regime, which is in good agreement with previous experimental results. Therefore, it is possible to determine whether there is a real solution of the dimensionless eigenvalue of equation by virtual mass force coefficient and wellbore gas content, from which we can obtain the critical condition of wellbore flow regime transformation. It can provide theoretical support for the accurate judgment of the annular flow regime.

  1. Determination of sorption of seventy-five pharmaceuticals in sewage sludge.

    PubMed

    Hörsing, Maritha; Ledin, Anna; Grabic, Roman; Fick, Jerker; Tysklind, Mats; la Cour Jansen, Jes; Andersen, Henrik R

    2011-10-01

    Sorption of 75 active pharmaceutical ingredients (APIs) to three different types of sludge (primary sludge, secondary sludge with short and long sludge age respectively) were investigated. To obtain the sorption isotherms batch studies with the APIs mixture were performed in four nominal concentrations to water containing 1 g of sludge. The range of APIs concentrations was between ng L(-1) to μg L(-1) which are found in the wastewater effluents. Isotherms were obtained for approximately 45 of the APIs, providing distribution coefficients for linear (Kd), Freundlich (Kf) and Langmuir (KL) isotherms. Kd, Kf and KL ranging between 7.1×10(4) and 3.8×10(7), 1.1×10(-2) and 6.1×10(4) and 9.2×10(-3) and 1.1 L kg(-1), respectively. The obtained coefficients were applied to estimate the fraction of APIs in the water phase (see Abstract Graphic). For 37 of the 75 APIs, the predicted presence in the liquid phase was estimated to >80%. 24 APIs were estimated to be present in the liquid phase between 20 and 80%, and 14 APIs were found to have <20% presence in the liquid phase, i.e. high affinity towards sludge. Furthermore, the effect of pH at values 6, 7 and 8 was evaluated using one way ANOVA-test. A significant difference in Kds due to pH changes were found for 6 of the APIs (variation 10-20%). Copyright © 2011 Elsevier Ltd. All rights reserved.

  2. Influence of the manganese and cobalt content on the electrochemical performance of P2-Na0.67MnxCo1-xO2 cathodes for sodium-ion batteries.

    PubMed

    Hemalatha, K; Jayakumar, M; Prakash, A S

    2018-01-23

    The resurgence of sodium-ion batteries in recent years is due to their potential ability to form intercalation compounds possessing a high specific capacity and energy density comparable to existing lithium systems. To comprehend the role of cobalt substitution in the structure and electrochemical performance of Na 0.67 MnO 2 , the solid solutions of P2-Na 0.67 Mn x Co 1-x O 2 (x = 0.25, 0.5, 0.75) are synthesized and characterized. The XRD-Rietveld analysis revealed that the Co-substitution in Na 0.67 MnO 2 decreases lattice parameters 'a' and 'c' resulting in the contraction of MO 6 octahedra and the enlargement of inter-layer 'd' spacing. XPS indicates that the isovalent cobalt substitution in Na 0.67 MnO 2 results in the partial/complete replacement of Jahn-Teller active trivalent manganese to form low-spin complexes of better structural stability. The Na-ion diffusion coefficient, D Na + , derived from cyclic voltammetry and impedance spectroscopy, confirmed the enhanced mass transport in Co-rich phases compared to Mn-rich phases. Furthermore, higher diffusion coefficient values are observed for Co 3+ /Co 4+ than for their Mn 3+ /Mn 4+ redox processes. In addition, Co-rich phases exhibit a high structural stability and superior capacity retention, whereas Mn-rich phases discharge higher capacities.

  3. Thermal expansion coefficients of obliquely deposited MgF2 thin films and their intrinsic stress.

    PubMed

    Jaing, Cheng-Chung

    2011-03-20

    This study elucidates the effects of columnar angles and deposition angles on the thermal expansion coefficients and intrinsic stress behaviors of MgF2 films with columnar microstructures. The behaviors associated with temperature-dependent stresses in the MgF2 films are measured using a phase-shifting Twyman-Green interferometer with a heating stage and the application of a phase reduction algorithm. The thermal expansion coefficients of MgF2 films at various columnar angles were larger than those of glass substrates. The intrinsic stress in the MgF2 films with columnar microstructures was compressive, while the thermal stress was tensile. The thermal expansion coefficients of MgF2 films with columnar microstructures and their intrinsic stress evidently depended on the deposition angle and the columnar angle.

  4. Heat activation of Phycomyces blakesleeanus spores: theromdynamics and effect of alcohols, furfural, and high pressure.

    PubMed

    Thevelein, J M; Van Assche, J A; Carlier, A R; Heremans, K

    1979-08-01

    The thermodynamic parameters for the heat activation of the sporangiospores of Phycomyces blakesleeanus were determined. For the apparent activation enthalpy (DeltaH(#)) a value of 1,151 kJ/mol was found, whereas a value of 3,644 J./ degrees K.mol was calculated for the apparent activation entropy (DeltaS(#)). n-Alcohols (from methanol to octanol), phenethyl alcohol, and furfural lowered the activation temperature of P. blakesleeanus spores. The heat resistance of the spores was lowered concomitantly. The effect of the alcohols was a linear function of the concentration in the range that could be applied. When the log of the concentration needed to produce an equal shift of the activation temperature was plotted for each alochol against the log of the octanol/water partition coefficient, a straight line was obtained. The free energy of adsorption of the n-alcohols to their active sites was calculated to be -2,487 J/mol of CH(2) groups. Although still inconclusive, this points toward an involvement of protein in the activation process. The effect of phenethyl alcohol was similar to the effect of n-alcohols, but furfural produced a greater shift than would be expected from the value of its partition coefficient. When the heat activation of the spores was performed under high pressure, the activation temperature was raised by 2 to 4 degrees K/1,000 atm. However, with pressures higher than 1,000 atm (1.013 x 10(5) kPa) the activation temperature was lowered until the pressure became lethal (more than 2,500 atm). It is known that membrane phase transition temperatures are shifted upward by about 20 degrees K/1,000 atm and that protein conformational changes are shifted upward by 2 to 6 degrees K/1,000 atm. Consequently, heat activation of fungal spores seems to be triggered by a protein conformational change and not by a membrane phase transition. Activation volumes of -54.1 cm(3)/mol at 38 degrees C and -79.3 cm(2)/mol at 40 degrees C were found for the lowering effect of high pressure on the heat activation temperature.

  5. Heat Activation of Phycomyces blakesleeanus Spores: Thermodynamics and Effect of Alcohols, Furfural, and High Pressure

    PubMed Central

    Thevelein, Johan M.; Van Assche, Jozef A.; Carlier, Albert R.; Heremans, Karel

    1979-01-01

    The thermodynamic parameters for the heat activation of the sporangiospores of Phycomyces blakesleeanus were determined. For the apparent activation enthalpy (ΔH#) a value of 1,151 kJ/mol was found, whereas a value of 3,644 J./°K·mol was calculated for the apparent activation entropy (ΔS#). n-Alcohols (from methanol to octanol), phenethyl alcohol, and furfural lowered the activation temperature of P. blakesleeanus spores. The heat resistance of the spores was lowered concomitantly. The effect of the alcohols was a linear function of the concentration in the range that could be applied. When the log of the concentration needed to produce an equal shift of the activation temperature was plotted for each alochol against the log of the octanol/water partition coefficient, a straight line was obtained. The free energy of adsorption of the n-alcohols to their active sites was calculated to be −2,487 J/mol of CH2 groups. Although still inconclusive, this points toward an involvement of protein in the activation process. The effect of phenethyl alcohol was similar to the effect of n-alcohols, but furfural produced a greater shift than would be expected from the value of its partition coefficient. When the heat activation of the spores was performed under high pressure, the activation temperature was raised by 2 to 4°K/1,000 atm. However, with pressures higher than 1,000 atm (1.013 × 105 kPa) the activation temperature was lowered until the pressure became lethal (more than 2,500 atm). It is known that membrane phase transition temperatures are shifted upward by about 20°K/1,000 atm and that protein conformational changes are shifted upward by 2 to 6°K/1,000 atm. Consequently, heat activation of fungal spores seems to be triggered by a protein conformational change and not by a membrane phase transition. Activation volumes of −54.1 cm3/mol at 38°C and −79.3 cm2/mol at 40°C were found for the lowering effect of high pressure on the heat activation temperature. PMID:88438

  6. Geometric phase effects in the ultracold D + HD $$ \\rightarrow $$ D + HD and D + HD $$\\leftrightarrow $$ H + D 2 reactions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kendrick, Brian Kent; Hazra, Jisha; Balakrishnan, Naduvaluth

    The results of accurate quantum reactive scattering calculations for the D + HD(v = 4, j = 0)more » $$\\to $$ D + HD($$v^{\\prime} $$, $$j^{\\prime} $$), D + HD(v = 4, j = 0) $$\\to $$ H + D2($$v^{\\prime} $$, $$j^{\\prime} $$) and H + D2(v = 4, j = 0) $$\\to $$ D + HD($$v^{\\prime} $$, $$j^{\\prime} $$) reactions are presented for collision energies between $$1\\,\\mu {\\rm{K}}$$ and $$100\\,{\\rm{K}}$$. The ab initio BKMP2 PES for the ground electronic state of H3 is used and all values of total angular momentum between $J=0-4$ are included. The general vector potential approach is used to include the geometric phase. The rotationally resolved, vibrationally resolved, and total reaction rate coefficients are reported as a function of collision energy. Rotationally resolved differential cross sections are also reported as a function of collision energy and scattering angle. Large geometric phase effects appear in the ultracold reaction rate coefficients which result in a significant enhancement or suppression of the rate coefficient (up to 3 orders of magnitude) relative to calculations which ignore the geometric phase. The results are interpreted using a new quantum interference mechanism which is unique to ultracold collisions. Significant effects of the geometric phase also appear in the rotationally resolved differential cross sections which lead to a very different oscillatory structure in both energy and scattering angle. Several shape resonances occur in the 1–$$10\\,{\\rm{K}}$$ energy range and the geometric phase is shown to significantly alter the predicted resonance spectrum. The geometric phase effects and ultracold rate coefficients depend sensitively on the nuclear spin. Furthermore, experimentalists may be able to control the reaction by the selection of a particular nuclear spin state.« less

  7. Geometric phase effects in the ultracold D + HD $$ \\rightarrow $$ D + HD and D + HD $$\\leftrightarrow $$ H + D 2 reactions

    DOE PAGES

    Kendrick, Brian Kent; Hazra, Jisha; Balakrishnan, Naduvaluth

    2016-12-15

    The results of accurate quantum reactive scattering calculations for the D + HD(v = 4, j = 0)more » $$\\to $$ D + HD($$v^{\\prime} $$, $$j^{\\prime} $$), D + HD(v = 4, j = 0) $$\\to $$ H + D2($$v^{\\prime} $$, $$j^{\\prime} $$) and H + D2(v = 4, j = 0) $$\\to $$ D + HD($$v^{\\prime} $$, $$j^{\\prime} $$) reactions are presented for collision energies between $$1\\,\\mu {\\rm{K}}$$ and $$100\\,{\\rm{K}}$$. The ab initio BKMP2 PES for the ground electronic state of H3 is used and all values of total angular momentum between $J=0-4$ are included. The general vector potential approach is used to include the geometric phase. The rotationally resolved, vibrationally resolved, and total reaction rate coefficients are reported as a function of collision energy. Rotationally resolved differential cross sections are also reported as a function of collision energy and scattering angle. Large geometric phase effects appear in the ultracold reaction rate coefficients which result in a significant enhancement or suppression of the rate coefficient (up to 3 orders of magnitude) relative to calculations which ignore the geometric phase. The results are interpreted using a new quantum interference mechanism which is unique to ultracold collisions. Significant effects of the geometric phase also appear in the rotationally resolved differential cross sections which lead to a very different oscillatory structure in both energy and scattering angle. Several shape resonances occur in the 1–$$10\\,{\\rm{K}}$$ energy range and the geometric phase is shown to significantly alter the predicted resonance spectrum. The geometric phase effects and ultracold rate coefficients depend sensitively on the nuclear spin. Furthermore, experimentalists may be able to control the reaction by the selection of a particular nuclear spin state.« less

  8. HPLC-based lipophilicity of pyrrolyl-acetic acid ARIs: Relationships with biological activity.

    PubMed

    Chrysanthakopoulos, Marios; Nicolaou, Ioannis; Demopoulos, Vassilis J; Tsantili-Kakoulidou, Anna

    2010-01-01

    Reversed phase HPLC was used to assess the lipophilicity of a series pyrrolyl-acetic acid derivatives with aldose reductase inhibitory activity. The pH conditions were adjusted at 3.0 to investigate the behavior of the neutral species and at pH 7.4, at which the ionized form predominates, using phosphate and MOPS buffer. Retention was monitored in absence and in presence of different amounts of n-octanol in the mobile phase in order to explore the chromatographic conditions which best reproduce the octanol-water partition or distribution coefficients. The effect of n-octanol in retention was systematically studied and its role in lipophilicity assessment was evaluated. Nevertheless rather moderate regression equations were obtained, which deviated significantly from the ideal 1:1 correlation. No significant effect of buffer was observed. The appropriateness of retention factors to be used in correlation with aldose reductase inhibitory activity was further evaluated and compared to the efficiency of the corresponding octanol-water logP values.

  9. Structure-activity relationships for novel drug precursor N-substituted-6-acylbenzothiazolon derivatives: A theoretical approach

    NASA Astrophysics Data System (ADS)

    Sıdır, Yadigar Gülseven; Sıdır, İsa

    2013-08-01

    In this study, the twelve new modeled N-substituted-6-acylbenzothiazolon derivatives having analgesic analog structure have been investigated by quantum chemical methods using a lot of electronic parameters and structure-activity properties; such as molecular polarizability (α), dipole moment (μ), EHOMO, ELUMO, q-, qH+, molecular volume (Vm), ionization potential (IP), electron affinity (EA), electronegativity (χ), molecular hardness (η), molecular softness (S), electrophilic index (ω), heat of formation (HOF), molar refractivity (MR), octanol-water partition coefficient (log P), thermochemical properties (entropy (S), capacity of heat (Cv)); as to investigate activity relationships with molecular structure. The correlations of log P with Vm, MR, ω, EA, EHOMO - ELUMO (ΔE), HOF in aqueous phase, χ, μ, S, η parameters, respectively are obtained, while the linear relation of log P with IP, Cv, HOF in gas phase are not observed. The log P parameter is obtained to be depending on different properties of compounds due to their complexity.

  10. Thermodynamic Parameterization of Subduction-Zone Devolatilization and Application to Quantify Carbon Fluxes from Slab

    NASA Astrophysics Data System (ADS)

    Tian, M.; Katz, R. F.; Rees Jones, D. W.; May, D.

    2017-12-01

    Compared with other plate-tectonic boundaries, subduction zones (SZ) host the most drastic mechanical, thermal, and chemical changes. The transport of carbon through this complex environment is crucial to mantle carbon budget but remains the subject of active debate. Synthesis of field studies suggests that carbon subducted with the incoming slab is almost completely returned to the surface environment [Kelemen and Manning, 2015], whereas thermodynamic modelling indicates that a significant portion of carbon is retained in the slab and descends into the deep mantle [Gorman et al., 2006]. To address this controversy and quantify the carbon fluxes within SZs, it is necessary to treat the chemistry of fluid/volatile-rock interaction and the mechanics of porous fluid/volatile migration in a consistent modelling framework. This requirement is met by coupling a thermodynamic parameterization of de/re-volatilization with a two-phase flow model of subduction zones. The two-phase system is assumed to comprise three chemical components: rock containing only non-volatile oxides, H2O and CO2; the fluid phase includes only the latter two. Perple_X is used to map out the binary subsystems rock+H2O and rock+CO2; the results are parameterised in terms of volatile partition coefficients as a function of pressure and temperature. In synthesising the binary subsystems to describe phase equilibria that incorporate all three components, a Margules coefficient is introduced to account for non-ideal mixing of CO2/H2O in the fluid, such that the partition coefficients depend further on bulk composition. This procedure is applied to representative compositions of sediment, MORB, and gabbro for the slab, and peridotite for the mantle. The derived parameterization of each rock type serves as a lightweight thermodynamic module interfaceable with two-phase flow models of SZs. We demonstrate the application of this thermodynamic module through a simple model of carbon flux with a prescribed flow direction through (and out of) the slab. This model allows us to evaluate the effects of flow path and lithology on carbon storage within the slab.

  11. Numerical investigation of saturated upward flow boiling of water in a vertical tube using VOF model: effect of different boundary conditions

    NASA Astrophysics Data System (ADS)

    Hasanpour, B.; Irandoost, M. S.; Hassani, M.; Kouhikamali, R.

    2018-01-01

    In this paper a numerical simulation of upward two-phase flow evaporation in a vertical tube has been studied by considering water as working fluid. To this end, the computational fluid dynamic simulations of this system are performed with heat and mass transfer mechanisms due to energy transfer during the phase change interaction near the heat transfer surface. The volume of fluid model in an available Eulerian-Eulerian approach based on finite volume method is utilized and the mass source term in conservation of mass equation is implemented using a user defined function. The characteristics of water flow boiling such as void fraction and heat transfer coefficient distribution are investigated. The main cause of fluctuations on heat transfer coefficient and volume fraction is velocity increment in the vapor phase rather than the liquid phase. The case study of this research including convective heat transfer coefficient and tube diameter are considered as a parametric study. The operating conditions are considered at high pressure in saturation temperature and the physical properties of water are determined by considering system's inlet temperature and pressure in saturation conditions. Good agreement is achieved between the numerical and the experimental values of heat transfer coefficients.

  12. Numerical investigation of saturated upward flow boiling of water in a vertical tube using VOF model: effect of different boundary conditions

    NASA Astrophysics Data System (ADS)

    Hasanpour, B.; Irandoost, M. S.; Hassani, M.; Kouhikamali, R.

    2018-07-01

    In this paper a numerical simulation of upward two-phase flow evaporation in a vertical tube has been studied by considering water as working fluid. To this end, the computational fluid dynamic simulations of this system are performed with heat and mass transfer mechanisms due to energy transfer during the phase change interaction near the heat transfer surface. The volume of fluid model in an available Eulerian-Eulerian approach based on finite volume method is utilized and the mass source term in conservation of mass equation is implemented using a user defined function. The characteristics of water flow boiling such as void fraction and heat transfer coefficient distribution are investigated. The main cause of fluctuations on heat transfer coefficient and volume fraction is velocity increment in the vapor phase rather than the liquid phase. The case study of this research including convective heat transfer coefficient and tube diameter are considered as a parametric study. The operating conditions are considered at high pressure in saturation temperature and the physical properties of water are determined by considering system's inlet temperature and pressure in saturation conditions. Good agreement is achieved between the numerical and the experimental values of heat transfer coefficients.

  13. Partition in aqueous two-phase system: its application in downstream processing of tannase from Aspergillus niger.

    PubMed

    Rodríguez-Durán, Luis V; Spelzini, Darío; Boeris, Valeria; Aguilar, Cristóbal N; Picó, Guillermo A

    2013-01-01

    Tannase from Aspergillus niger was partitioned in aqueous two-phase systems composed by polyethyleneglycol of molar mass 400, 600 and 1000 and potassium phosphate. Tannase was found to be partitioned toward the salt-rich phase in all systems, with partition coefficients lower than 0.5. Partition coefficients values and low entropic and enthalpic changes associated with tannase partition suggest that the entropic effect may be the driving force of the concentration of the enzyme in the bottom phase due to the high molar mass of the enzyme. The process was significantly influenced by the top phase/bottom phase volume ratio. When the fungal culture broth was partitioned in these systems, a good performance was found, since the enzyme recovery in the bottom phase of the system composed by polyethyleneglycol 1000 was around 96% with a 7.0-fold increase in purity. Copyright © 2012 Elsevier B.V. All rights reserved.

  14. Towards a drift-free multi-level Phase Change Memory

    NASA Astrophysics Data System (ADS)

    Cinar, Ibrahim; Ozdemir, Servet; Cogulu, Egecan; Gokce, Aisha; Stipe, Barry; Katine, Jordan; Aktas, Gulen; Ozatay, Ozhan

    For ultra-high density data storage applications, Phase Change Memory (PCM) is considered a potentially disruptive technology. Yet, the long-term reliability of the logic levels corresponding to the resistance states of a PCM device is an important issue for a stable device operation since the resistance levels drift uncontrollably in time. The underlying mechanism for the resistance drift is considered as the structural relaxation and spontaneous crystallization at elevated temperatures. We fabricated a nanoscale single active layer-phase change memory cell with three resistance levels corresponding to crystalline, amorphous and intermediate states by controlling the current injection site geometry. For the intermediate state and the reset state, the activation energies and the trap distances have been found to be 0.021 eV and 0.235 eV, 1.31 nm and 7.56 nm, respectively. We attribute the ultra-low and weakly temperature dependent drift coefficient of the intermediate state (ν = 0.0016) as opposed to that of the reset state (ν = 0.077) as being due to the dominant contribution of the interfacial defects in electrical transport in the case of the mixed phase. Our results indicate that the engineering of interfacial defects will enable a drift-free multi-level PCM device design.

  15. Synthesis of formamidinium lead iodide perovskite bulk single crystal and its optical properties

    NASA Astrophysics Data System (ADS)

    Zheng, Hongge; Duan, Junjie; Dai, Jun

    2017-07-01

    Formamidinium lead iodide (FAPbI3) is a promising hybrid perovskite material for optoelectronic devices. We synthesized bulk single crystal FAPbI3 by a rapid solution crystallization method. X-ray diffraction (XRD) was performed to characterize the crystal structure. Temperature-dependent photoluminescence (PL) spectra of the bulk single crystal FAPbI3 were measured from 10 to 300 K to explain PL recombination mechanism. It shows that near band edge emission blueshifts with the temperature increasing from 10 to 120 K and from 140 K to room temperature, a sudden emission band redshift demonstrates near 140 K because of the phase transition from orthorhombic phase to cubic phase. From the temperature-dependent PL spectra, the temperature coefficients of the bandgap and thermal activation energies of FAPbI3 perovskite are fitted.

  16. Note: Low phase noise programmable phase-locked loop with high temperature stability.

    PubMed

    Michálek, Vojtěch; Procházka, Ivan

    2017-03-01

    The design and construction of low jitter programmable phase-locked loop with low temperature coefficient of phase are presented. It has been designed for demanding high precision timing applications, especially as a clock source for event timer with subpicosecond precision. The phase-locked loop itself has a jitter of few hundreds of femtoseconds. It produces square wave with programmable output frequency from 100 MHz to 500 MHz and programmable amplitude of 0.25 V to 1.2 V peak-to-peak, which is locked to 5 MHz or 10 MHz reference frequency common for disciplined oscillators and highly stable clocks such as hydrogen maser. Moreover, it comprises an on-board temperature compensated crystal oscillator for stand-alone usage. The device provides temperature coefficient of the phase lock of 0.9 ps/K near room temperature.

  17. Giant piezoelectric voltage coefficient in grain-oriented modified PbTiO 3 material

    DOE PAGES

    Yan, Yongke; Zhou, Jie E.; Maurya, Deepam; ...

    2016-10-11

    A rapid surge in the research on piezoelectric sensors is occurring with the arrival of the Internet of Things. Single-phase oxide piezoelectric materials with giant piezoelectric voltage coefficient (g, induced voltage under applied stress) and high Curie temperature (T c) are crucial towards providing desired performance for sensing, especially under harsh environmental conditions. Here, we report a grain-oriented (with 95% <001> texture) modified PbTiO 3 ceramic that has a high T c (364°C) and an extremely large g 33 (115 × 10 -3 Vm N -1) in comparison with other known single-phase oxide materials. Our results reveal that self-polarization duemore » to grain orientation along the spontaneous polarization direction plays an important role in achieving large piezoelectric response in a domain motion-confined material. Finally, the phase field simulations confirm that the large piezoelectric voltage coefficient g 33 originates from maximized piezoelectric strain coefficient d 33 and minimized dielectric permittivity ε 33 in [001]-textured PbTiO 3 ceramics where domain wall motions are absent.« less

  18. Giant piezoelectric voltage coefficient in grain-oriented modified PbTiO3 material

    PubMed Central

    Yan, Yongke; Zhou, Jie E.; Maurya, Deepam; Wang, Yu U.; Priya, Shashank

    2016-01-01

    A rapid surge in the research on piezoelectric sensors is occurring with the arrival of the Internet of Things. Single-phase oxide piezoelectric materials with giant piezoelectric voltage coefficient (g, induced voltage under applied stress) and high Curie temperature (Tc) are crucial towards providing desired performance for sensing, especially under harsh environmental conditions. Here, we report a grain-oriented (with 95% <001> texture) modified PbTiO3 ceramic that has a high Tc (364 °C) and an extremely large g33 (115 × 10−3 Vm N−1) in comparison with other known single-phase oxide materials. Our results reveal that self-polarization due to grain orientation along the spontaneous polarization direction plays an important role in achieving large piezoelectric response in a domain motion-confined material. The phase field simulations confirm that the large piezoelectric voltage coefficient g33 originates from maximized piezoelectric strain coefficient d33 and minimized dielectric permittivity ɛ33 in [001]-textured PbTiO3 ceramics where domain wall motions are absent. PMID:27725634

  19. Modelling mass transfer during venting/soil vapour extraction: Non-aqueous phase liquid/gas mass transfer coefficient estimation

    NASA Astrophysics Data System (ADS)

    Esrael, D.; Kacem, M.; Benadda, B.

    2017-07-01

    We investigate how the simulation of the venting/soil vapour extraction (SVE) process is affected by the mass transfer coefficient, using a model comprising five partial differential equations describing gas flow and mass conservation of phases and including an expression accounting for soil saturation conditions. In doing so, we test five previously reported quations for estimating the non-aqueous phase liquid (NAPL)/gas initial mass transfer coefficient and evaluate an expression that uses a reference NAPL saturation. Four venting/SVE experiments utilizing a sand column are performed with dry and non-saturated sand at low and high flow rates, and the obtained experimental results are subsequently simulated, revealing that hydrodynamic dispersion cannot be neglected in the estimation of the mass transfer coefficient, particularly in the case of low velocities. Among the tested models, only the analytical solution of a convection-dispersion equation and the equation proposed herein are suitable for correctly modelling the experimental results, with the developed model representing the best choice for correctly simulating the experimental results and the tailing part of the extracted gas concentration curve.

  20. Study of Water Absorption in Raffia vinifera Fibres from Bandjoun, Cameroon

    PubMed Central

    Sikame Tagne, N. R.; Njeugna, E.; Fogue, M.; Drean, J.-Y.; Nzeukou, A.; Fokwa, D.

    2014-01-01

    The study is focused on the water diffusion phenomenon through the Raffia vinifera fibre from the stem. The knowledge on the behavior of those fibres in presence of liquid during the realization of biocomposite, is necessary. The parameters like percentage of water gain at the point of saturation, modelling of the kinetic of water absorption, and the effective diffusion coefficient were the main objectives. Along a stem of raffia, twelve zones of sampling were defined. From Fick's 2nd law of diffusion, a new model was proposed and evaluated compared to four other models at a constant temperature of 23°C. From the proposed model, the effective diffusion coefficient was deduced. The percentage of water gain was in the range of 303–662%. The proposed model fitted better to the experimental data. The estimated diffusion coefficient was evaluated during the initial phase and at the final phase. In any cross section located along the stem of Raffia vinifera, it was found that the effective diffusion coefficient increases from the periphery to the centre during the initial and final phases. PMID:24592199

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

    NASA Astrophysics Data System (ADS)

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

    2014-09-01

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

  2. Rapid Determination of Trace Palladium in Active Pharmaceutical Ingredients by Magnetic Solid-Phase Extraction and Flame Atomic Absorption Spectrometry

    NASA Astrophysics Data System (ADS)

    Yin, Q. H.; Zhu, D. M.; Yang, D. Z.; Hu, Q. F.; Yang, Y. L.

    2018-01-01

    Clutaraldehyde cross-linked magnetic chitosan nanoparticles were synthesized and used as an adsorbent for the dispersive solid-phase extraction of palladium in active pharmaceutical ingredients (APIs) prior to analysis by a flame atomic absorption spectrophotometer. FT-IR, X-ray diffraction, and TEM were used to characterize the adsorbent. Various parameters of experimental performance, such as adsorbent amount, pH, adsorption time, desorption solutions, coexisting ions, and adsorbent reusability, were investigated and optimized. Under the optimized conditions, good linearity was achieved in the 5.0-500 μg/L concentration range, with correlation coefficients of 0.9989. The limit of detection is 2.8 μg/L and the recoveries of spiked samples ranged from 91.7 to 97.6%. It was confirmed that the GMCNs nanocomposite was a promising adsorbing material for extraction and preconcentration of Pd in APIs.

  3. Reaction diffusion in the NiCrAl and CoCrAl systems

    NASA Technical Reports Server (NTRS)

    Levine, S. R.

    1978-01-01

    The paper assesses the effect of overlay coating and substrate composition on the kinetics of coating depletion by interdiffusion. This is accomplished by examining the constitution, kinetics and activation energies for a series of diffusion couples primarily of the NiCrAl/Ni-10Cr or CoCrAl/Ni-10Cr type annealed at temperatures in the range 1000-1205 C for times up to 500 hr. A general procedure is developed for analyzing diffusion in multicomponent multiphase systems. It is shown that by introducing the concept of beta-source strength, which can be determined from appropriate phase diagrams, the Wagner solution for consumption of a second phase in a semiinfinite couple is successfully applied to the analysis of MCrAl couples. Thus, correlation of beta-recession rate constants with couple composition, total and diffusional activation energies, and interdiffusion coefficients are determined.

  4. Quantitative structure-activity relationship for the partition coefficient of hydrophobic compounds between silicone oil and air.

    PubMed

    Qu, Yanfei; Ma, Yongwen; Wan, Jinquan; Wang, Yan

    2018-06-01

    The silicon oil-air partition coefficients (K SiO/A ) of hydrophobic compounds are vital parameters for applying silicone oil as non-aqueous-phase liquid in partitioning bioreactors. Due to the limited number of K SiO/A values determined by experiment for hydrophobic compounds, there is an urgent need to model the K SiO/A values for unknown chemicals. In the present study, we developed a universal quantitative structure-activity relationship (QSAR) model using a sequential approach with macro-constitutional and micromolecular descriptors for silicone oil-air partition coefficients (K SiO/A ) of hydrophobic compounds with large structural variance. The geometry optimization and vibrational frequencies of each chemical were calculated using the hybrid density functional theory at the B3LYP/6-311G** level. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates that a regression model derived from logK SiO/A , the number of non-hydrogen atoms (#nonHatoms) and energy gap of E LUMO and E HOMO (E LUMO -E HOMO ) could explain the partitioning mechanism of hydrophobic compounds between silicone oil and air. The correlation coefficient R 2 of the model is 0.922, and the internal and external validation coefficient, Q 2 LOO and Q 2 ext , are 0.91 and 0.89 respectively, implying that the model has satisfactory goodness-of-fit, robustness, and predictive ability and thus provides a robust predictive tool to estimate the logK SiO/A values for chemicals in application domain. The applicability domain of the model was visualized by the Williams plot.

  5. Study on each phase characteristics of the whole coal life cycle and their ecological risk assessment-a case of coal in China.

    PubMed

    Dai, Wenting; Dong, Jihong; Yan, Wanglin; Xu, Jiren

    2017-01-01

    The paper divided the whole coal life cycle, explained each phase characteristics, and took coal mine in China as a study case to assess the ecological risk in coal utilization phase. The main conclusions are as follows: (1) the whole coal life cycle is divided into coal mining, processing, transportation, utilization, and waste disposal. (2) The key points of production organization and characteristics in the five phases have great differences. The coal mining phase is characterized by the damage of the key ecological factors (water, soil, atmosphere, vegetation, etc.) damaged while the coal processing phase by discharging waste. The characteristics in coal transportation phase mainly performance as escaping and migration of atmospheric pollutants. In coal utilization phase, the main characteristics are aggravation of greenhouse effect. The main characteristics of waste disposal phase are accumulation of negative ecological effects on the land. (3) The ecological risk of soil heavy metals is serious in coal utilization phase. The potential ecological hazard coefficients of Pb and As in coal, residue and ash are all lower than 40, presenting low environmental impact on soil; the potential ecological risk coefficients of Cd are higher than 60, nearly half of their potential ecological risk coefficients are higher than 160, which presents high environmental pollution impact on soil; Hg's potential ecological risk coefficients are higher than 320, presenting the highest environmental pollution impact on soil; the comprehensive pollution indexes in coal, residue, and ash are relatively high, which means the pollution hazard potential to soil environment is high. (4) The ecological risk of the atmospheric solid suspended matter is relatively strong in coal utilization phase. The ecological risk of Cd and As in primary flue gas is both lower than net flue gas. The geoaccumulation indexes of Cd and Hg in primary flue gas and net flue gas are both higher than 5, presenting the very strong ecological risk; 50 % of the geoaccumulation index values of As are between 3 and 4, which has also presenting a strong ecological risk while Pb does not present the ecological risk characterization.

  6. Phase unwrapping algorithm using polynomial phase approximation and linear Kalman filter.

    PubMed

    Kulkarni, Rishikesh; Rastogi, Pramod

    2018-02-01

    A noise-robust phase unwrapping algorithm is proposed based on state space analysis and polynomial phase approximation using wrapped phase measurement. The true phase is approximated as a two-dimensional first order polynomial function within a small sized window around each pixel. The estimates of polynomial coefficients provide the measurement of phase and local fringe frequencies. A state space representation of spatial phase evolution and the wrapped phase measurement is considered with the state vector consisting of polynomial coefficients as its elements. Instead of using the traditional nonlinear Kalman filter for the purpose of state estimation, we propose to use the linear Kalman filter operating directly with the wrapped phase measurement. The adaptive window width is selected at each pixel based on the local fringe density to strike a balance between the computation time and the noise robustness. In order to retrieve the unwrapped phase, either a line-scanning approach or a quality guided strategy of pixel selection is used depending on the underlying continuous or discontinuous phase distribution, respectively. Simulation and experimental results are provided to demonstrate the applicability of the proposed method.

  7. Selected pharmaceuticals entering an estuary: Concentrations, temporal trends, partitioning, and fluxes.

    PubMed

    Cantwell, Mark G; Katz, David R; Sullivan, Julia C; Ho, Kay; Burgess, Robert M; Cashman, Michaela

    2016-11-01

    In many coastal watersheds and ecosystems, rivers discharging to estuaries receive waters from domestic wastewater-treatment plants resulting in the release and distribution of pharmaceuticals to the marine environment. In the present study, 15 active pharmaceutical ingredients were measured regularly over 1 yr in the dissolved and particulate phases as they entered Narragansett Bay from the Pawtuxet River in Cranston (Rhode Island, USA). Of the active pharmaceutical ingredients measured, 14 were consistently present in the dissolved phase, with concentrations ranging from below detection to >310 ng/L, whereas 8 were present in the particulate phase (0.2-18 ng/g). Partition coefficients (K d s and K OC s) were determined, and organic carbon normalization reduced variability associated with K d s for the active pharmaceutical ingredients evaluated. Flux estimates based on river flow were calculated for both dissolved and particulate-phase active pharmaceutical ingredients, with particulate fluxes being low (1-12 g/yr) and dissolved fluxes of active pharmaceutical ingredients being 155 g/yr to 11 600 g/yr. Results indicate that the pharmaceuticals measured in the present study reside primarily in the dissolved phase and thus are likely bioavailable on entering the estuarine waters of Narragansett Bay. This long-term temporal study provides important information on seasonal and annual dynamics of pharmaceuticals in an urban estuarine watershed. Environ Toxicol Chem 2016;35:2665-2673. Published 2016 Wiley Periodicals Inc. on behalf of SETAC. This article is a US Government work and, as such, is in the public domain in the United States of America. Published 2016 Wiley Periodicals Inc. on behalf of SETAC. This article is a US Government work and, as such, is in the public domain in the United States of America.

  8. Preliminary Investigation of the Role that DMS (Dimethyl Sulfide) and Cloud Cycles Play in the Formation of the Aerosol Size Distribution.

    DTIC Science & Technology

    1987-07-29

    Osmotic and Activity Coefficients for Aqueous Methane Sulfonic Acid Solutions at 25 deg C," J. Chem. and Eng. Data 18... osmotic coefficient and MSA activity coefficient have been measured by Coving- ton et al. (1973). The water vapor pressure of the solution can be obtained...from f2L(M) M_ (7)6.5 x 10" where -f is the activity coefficient . Values of the osmotic coefficient and activity coefficient (from

  9. SU-D-201-05: Phantom Study to Determine Optimal PET Reconstruction Parameters for PET/MR Imaging of Y-90 Microspheres Following Radioembolization

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Maughan, N; Conti, M; Parikh, P

    2015-06-15

    Purpose: Imaging Y-90 microspheres with PET/MRI following hepatic radioembolization has the potential for predicting treatment outcome and, in turn, improving patient care. The positron decay branching ratio, however, is very small (32 ppm), yielding images with poor statistics even when therapy doses are used. Our purpose is to find PET reconstruction parameters that maximize the PET recovery coefficients and minimize noise. Methods: An initial 7.5 GBq of Y-90 chloride solution was used to fill an ACR phantom for measurements with a PET/MRI scanner (Siemens Biograph mMR). Four hot cylinders and a warm background activity volume of the phantom were filledmore » with a 10:1 ratio. Phantom attenuation maps were derived from scaled CT images of the phantom and included the MR phased array coil. The phantom was imaged at six time points between 7.5–1.0 GBq total activity over a period of eight days. PET images were reconstructed via OP-OSEM with 21 subsets and varying iteration number (1–5), post-reconstruction filter size (5–10 mm), and either absolute or relative scatter correction. Recovery coefficients, SNR, and noise were measured as well as total activity in the phantom. Results: For the 120 different reconstructions, recovery coefficients ranged from 0.1–0.6 and improved with increasing iteration number and reduced post-reconstruction filter size. SNR, however, improved substantially with lower iteration numbers and larger post-reconstruction filters. From the phantom data, we found that performing 2 iterations, 21 subsets, and applying a 5 mm Gaussian post-reconstruction filter provided optimal recovery coefficients at a moderate noise level for a wide range of activity levels. Conclusion: The choice of reconstruction parameters for Y-90 PET images greatly influences both the accuracy of measurements and image quality. We have found reconstruction parameters that provide optimal recovery coefficients with minimized noise. Future work will include the effects of the body matrix coil and off-center measurements.« less

  10. Lung cancer diagnosis with quantitative DIC microscopy and support vector machine

    NASA Astrophysics Data System (ADS)

    Zheng, Longfei; Cai, Shuangshuang; Zeng, Bixin; Xu, Min

    2017-01-01

    We report the study of lung squamous cell carcinoma diagnosis using the TI-DIC microscopy and the scattering-phase theorem. The spatially resolved optical properties of tissue are computed from the 2D phase map via the scattering-phase theorem. The scattering coefficient, the reduced scattering coefficient, and the anisotropy factor are all found to increase with the grade of lung cancer. The retrieved optical parameters are shown to distinguish cancer cases from the normal cases with high accuracy. This label-free microscopic approach applicable to fresh tissues may be promising for in situ rapid cancer diagnosis.

  11. Modeling of Thermal Phase Noise in a Solid Core Photonic Crystal Fiber-Optic Gyroscope

    PubMed Central

    Song, Ningfang; Ma, Kun; Jin, Jing; Teng, Fei; Cai, Wei

    2017-01-01

    A theoretical model of the thermal phase noise in a square-wave modulated solid core photonic crystal fiber-optic gyroscope has been established, and then verified by measurements. The results demonstrate a good agreement between theory and experiment. The contribution of the thermal phase noise to the random walk coefficient of the gyroscope is derived. A fiber coil with 2.8 km length is used in the experimental solid core photonic crystal fiber-optic gyroscope, showing a random walk coefficient of 9.25 × 10−5 deg/h. PMID:29072605

  12. The influence of the surface composition of mixed monolayer films on the evaporation coefficient of water.

    PubMed

    Miles, Rachael E H; Davies, James F; Reid, Jonathan P

    2016-07-20

    We explore the dependence of the evaporation coefficient of water from aqueous droplets on the composition of a surface film, considering in particular the influence of monolayer mixed component films on the evaporative mass flux. Measurements with binary component films formed from long chain alcohols, specifically tridecanol (C13H27OH) and pentadecanol (C15H31OH), and tetradecanol (C14H29OH) and hexadecanol (C16H33OH), show that the evaporation coefficient is dependent on the mole fractions of the two components forming the monolayer film. Immediately at the point of film formation and commensurate reduction in droplet evaporation rate, the evaporation coefficient is equal to a mole fraction weighted average of the evaporation coefficients through the equivalent single component films. As a droplet continues to diminish in surface area with continued loss of water, the more-soluble, shorter alkyl chain component preferentially partitions into the droplet bulk with the evaporation coefficient tending towards that through a single component film formed simply from the less-soluble, longer chain alcohol. We also show that the addition of a long chain alcohol to an aqueous-sucrose droplet can facilitate control over the degree of dehydration achieved during evaporation. After undergoing rapid gas-phase diffusion limited water evaporation, binary aqueous-sucrose droplets show a continued slow evaporative flux that is limited by slow diffusional mass transport within the particle bulk due to the rapidly increasing particle viscosity and strong concentration gradients that are established. The addition of a long chain alcohol to the droplet is shown to slow the initial rate of water loss, leading to a droplet composition that remains more homogeneous for a longer period of time. When the sucrose concentration has achieved a sufficiently high value, and the diffusion constant of water has decreased accordingly so that bulk phase diffusion arrest occurs in the monolayer coated particle, the droplet is found to have lost a greater proportion of its initial water content. A greater degree of slowing in the evaporative flux can be achieved by increasing the chain length of the surface active alcohol, leading to a greater degree of dehydration.

  13. Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys

    NASA Astrophysics Data System (ADS)

    Balakrishna, Ananya Renuka; Carter, W. Craig

    2018-04-01

    Diffusion-induced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material's properties. Here, we propose a 2D theoretical framework that couples a Cahn-Hilliard (CH) model, which describes the composition field of a diffusing species, with a phase-field crystal (PFC) model, which describes the host-material lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarse-grained lattice symmetry and distortions on a diffusion-induced phase transition process. In this paper, we demonstrate the working of the CH-PFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CH-PFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a Cahn-Hilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.

  14. Three-phase inductive-coupled structures for contactless PHEV charging system

    NASA Astrophysics Data System (ADS)

    Lee, Jia-You; Shen, Hung-Yu; Li, Cheng-Bin

    2016-07-01

    In this article, a new-type three-phase inductive-coupled structure is proposed for the contactless plug-in hybrid electric vehicle (PHEV) charging system regarding with SAE J-1773. Four possible three-phase core structures are presented and subsequently investigated by the finite element analysis. To study the correlation between the core geometric parameter and the coupling coefficient, the magnetic equivalent circuit model of each structure is also established. In accordance with the simulation results, the low reluctance and the sharing of flux path in the core material are achieved by the proposed inductive-coupled structure with an arc-shape and three-phase symmetrical core material. It results in a compensation of the magnetic flux between each phase and a continuous flow of the output power in the inductive-coupled structure. Higher coupling coefficient between inductive-coupled structures is achieved. A comparison of coupling coefficient, mutual inductance, and self-inductance between theoretical and measured results is also performed to verify the proposed model. A 1 kW laboratory scale prototype of the contactless PHEV charging system with the proposed arc-shape three-phase inductive-coupled structure is implemented and tested. An overall system efficiency of 88% is measured when two series lithium iron phosphate battery packs of 25.6 V/8.4 Ah are charged.

  15. Methamphetamine absorption by skin lipids: accumulated mass, partition coefficients, and the influence of fatty acids.

    PubMed

    Parker, K; Morrison, G

    2016-08-01

    Occupants of former methamphetamine laboratories, often residences, may experience increased exposure through the accumulation of the methamphetamine in the organic films that coat skin and indoor surfaces. The objectives of this study were to determine equilibrium partition coefficients of vapor-phase methamphetamine with artificial sebum (AS-1), artificial sebum without fatty acids (AS-2), and real skin surface films, herein called skin oils. Sebum and skin oil-coated filters were exposed to vapor-phase methamphetamine at concentrations ranging from 8 to 159 ppb, and samples were analyzed for exposure time periods from 2 h to 60 days. For a low vapor-phase methamphetamine concentration range of ~8-22 ppb, the equilibrium partition coefficient for AS-1 was 1500 ± 195 μg/g/ppb. For a high concentration range of 98-112 ppb, the partition coefficient was lower, 459 ± 80 μg/g/ppb, suggesting saturation of the available absorption capacity. The low partition coefficient for AS-2 (33 ± 6 μg/g/ppb) suggests that the fatty acids in AS-1 and skin oil are responsible for much high partition coefficients. We predict that the methamphetamine concentration in skin lipids coating indoor surfaces can exceed recommended surface remediation standards even for air concentrations well below 1 ppb. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  16. Compensatory Muscle Activation During Unstable Overhead Squat Using a Water-filled Training Tube.

    PubMed

    Glass, Stephen C; Albert, Robert W

    2018-05-01

    Glass, SC, and Albert, RW. Compensatory muscle activation during unstable overhead squat using a water-filled training tube. J Strength Cond Res 32(5): 1230-1237, 2018-The purpose of this study was to assess compensatory muscle activation of core and support muscle during an overhead squat using a water-filled training tube. Eleven experienced weightlifting (age = 20.10 ± 0.99, mass 89.17 ± 6.88 kg) men completed 3, 30-second trials of an overhead squat using an 11.4 kg tube that was partially filled with water. A central valve allowed 3 conditions of water movement: 50% open, 100% open, and a stable(S), closed valve condition. Subjects completed 8-10 repetitions within each condition. Electromyographic (EMG) electrodes were placed over the belly of the vastus lateralis, deltoid, rectus abdominus, and paraspinal muscles and recorded during concentric and eccentric (ECC) phases. Integrated EMG were computed and converted to percent maximal voluntary contraction (%MVC). Compensatory activation was assessed using the natural log of the coefficient of variation of %MVC across repetitions. A 1-way repeated-measures analysis of variance across (phase, condition) was used. Significant compensatory muscle activation was seen in the deltoid muscle during ECC (100% open = 3.60 ± 0.50 > stable LogCV = 3.06 ± 0.45). In addition, paraspinal muscle activity was also more variable during the ECC phase (50% open LogCv = 3.28 ± 0.26 > stable = 2.77 ± 0.67). We conclude that the water-filled training tube induces compensatory muscle activation in the deltoid and paraspinal muscles during the ECC phase of the overhead squat.

  17. High-pressure Seebeck coefficients and thermoelectric behaviors of Bi and PbTe measured using a Paris-Edinburgh cell

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Baker, Jason; Kumar, Ravhi S.; Park, Changyong

    2016-01-01

    A new sample cell assembly design for the Paris-Edinburgh type large-volume press for simultaneous measurements of X-ray diffraction, electrical resistance, Seebeck coefficient and relative changes in the thermal conductance at high pressures has been developed. The feasibility of performing in situ measurements of the Seebeck coefficient and thermal measurements is demonstrated by observing well known solid–solid phase transitions of bismuth (Bi) up to 3 GPa and 450 K. A reversible polarity flip has been observed in the Seebeck coefficient across the Bi-I to Bi-II phase boundary. Also, successful Seebeck coefficient measurements have been performed for the classical high-temperature thermoelectric materialmore » PbTe under high pressure and temperature conditions. In addition, the relative change in the thermal conductivity was measured and a relative change in ZT, the dimensionless figure of merit, is described. Furthermore, this new capability enables pressure-induced structural changes to be directly correlated to electrical and thermal properties.« less

  18. High-pressure Seebeck coefficients and thermoelectric behaviors of Bi and PbTe measured using a Paris-Edinburgh cell.

    PubMed

    Baker, Jason; Kumar, Ravhi; Park, Changyong; Kenney-Benson, Curtis; Cornelius, Andrew; Velisavljevic, Nenad

    2016-11-01

    A new sample cell assembly design for the Paris-Edinburgh type large-volume press for simultaneous measurements of X-ray diffraction, electrical resistance, Seebeck coefficient and relative changes in the thermal conductance at high pressures has been developed. The feasibility of performing in situ measurements of the Seebeck coefficient and thermal measurements is demonstrated by observing well known solid-solid phase transitions of bismuth (Bi) up to 3 GPa and 450 K. A reversible polarity flip has been observed in the Seebeck coefficient across the Bi-I to Bi-II phase boundary. Also, successful Seebeck coefficient measurements have been performed for the classical high-temperature thermoelectric material PbTe under high pressure and temperature conditions. In addition, the relative change in the thermal conductivity was measured and a relative change in ZT, the dimensionless figure of merit, is described. This new capability enables pressure-induced structural changes to be directly correlated to electrical and thermal properties.

  19. FIBER OPTICS: Polarization phase nonreciprocity in all-fiber ring interferometers

    NASA Astrophysics Data System (ADS)

    Andreev, A. Ts; Vasilev, V. D.; Kozlov, V. A.; Kuznetsov, A. V.; Senatorov, A. A.; Shubochkin, R. L.

    1993-08-01

    The polarization phase nonreciprocity in all-fiber ring interferometers based on single-mode optical fibers was studied experimentally. The results confirm existing theoretical models. Experimentally, it was possible to use fiber ring interferometers to measure the extinction coefficients of optical fiber polarizers. The largest extinction coefficients found for optical-fiber polarizers were 84 dB (for the wavelength 0.82 μm) and 86 dB (1.3 μm).

  20. Structure, thermal expansion coefficient and phase stability of La2(Zr0.7Ce0.3)2O7 studied by molecular dynamic simulation and experiment

    NASA Astrophysics Data System (ADS)

    Che, JunWei; Liu, XiangYang; Wang, XueZhi; Liang, GongYing

    2018-04-01

    This paper presents structure, thermal expansion coefficient and phase stability of La2(Zr0.7Ce0.3)2O7 (LZ7C3) ceramic by both theoretical and experimental results. It was found out that LZ7C3 powders had a pyrochlore structure after being heat-treated at temperatures higher than 1473 K or higher according to XRD and TEM results. The calculated average thermal expansion coefficient (TEC) was 7.12 × 10-6 K-1, which is a little smaller than experiment result, but changes of calculated average TECs of LZ, YSZ and LZ7C3 had the same trend with experimental results. Finally, the radial distribution function (RDF) was calculated to study the phase stability of LZ7C3.

  1. LASER APPLICATIONS AND OTHER TOPICS IN QUANTUM ELECTRONICS: Measurement of optical absorption in polycrystalline CVD diamond plates by the phase photothermal method at a wavelength of 10.6 μm

    NASA Astrophysics Data System (ADS)

    Luk'yanov, A. Yu; Ral'chenko, Viktor G.; Khomich, A. V.; Serdtsev, E. V.; Volkov, P. V.; Savel'ev, A. V.; Konov, Vitalii I.

    2008-12-01

    A highly-efficient phase photothermal method is developed for quantitative measurements of the small optical absorption coefficient in thin plates made of highly transparent materials in which bulk losses significantly exceed surface losses. The bulk absorption coefficient at 10.6 μm is estimated in polycrystalline diamond plates grown from the vapour phase (a CVD diamond). The results are compared with those for natural and synthetic diamond single crystals and with the concentrations of nitrogen and hydrogen impurities. The absorption coefficient of the best samples of the CVD diamond did not exceed 0.06 cm-1, which, taking into account the high thermal conductivity of the CVD diamond (1800-2200 W mK-1 at room temperature), makes this material attractive for fabricating output windows of high-power CO2 lasers, especially for manufacturing large-size optics.

  2. Kinetics of diffusional droplet growth in a liquid/liquid two-phase system

    NASA Technical Reports Server (NTRS)

    Baird, James K.; Cain, Judith B.

    1993-01-01

    This report contains experimental results for the interdiffusion coefficient of the system, succinonitrile plus water, at a number of compositions and temperatures in the single phase region of the phase diagram. The concentration and temperature dependence of the measured diffusion coefficient has been analyzed in terms of Landau - Ginzburg theory, which assumes that the Gibb free energy is an analytic function of its variables, and can be expanded in a Taylor series about any point in the phase diagram. At most points in the single phase region this is adequate. Near the consolute point (critical point of solution), however, the free energy is non-analytic, and the Landau - Ginzburg theory fails. The solution to this problem dictates that the Landau - Ginzburg form of the free energy be replaced by Widom scaling functions with irrational values for the scaling exponents. As our measurements of the diffusion coefficient near the critical point reflect this non-analytic character, we are preparing for publication in a refereed journal a separate analysis of some of the data contained herein as well as some additional measurements we have just completed. When published, reprints of this article will be furnished to NASA.

  3. Preparative isolation and purification of senkyunolide-I, senkyunolide-H and ferulic acid from Rhizoma Chuanxiong using counter-current chromatography.

    PubMed

    Wei, Yun; Hu, Jia; Li, Hao; Liu, Jiangang

    2011-12-01

    Three active compounds, senkyunolide-I, senkyunolide-H and ferulic acid (FA), were successfully isolated and purified from the extracts of Rhizoma Chuanxiong by counter-current chromatography (CCC). Based on the principle of the partition coefficient values (k) for target compounds and the separation factor (α) between target compounds, the two-phase solvent system that contains n-hexane-ethyl acetate-methanol-water at an optimized volume ratio of 3:7:4:6 v/v was selected for the CCC separation, and the lower phase was employed as the mobile phase in the head-to-tail elution mode. In a single run, 400 mg of the crude extract yielded pure senkyunolide-I (6.4 mg), senkyunolide-H (1.7 mg) and FA (4.4 mg) with the purities of 98, 93 and 99%, respectively. The CCC fractions were analyzed by high-performance liquid chromatography, and the structures of the three active compounds were identified by MS and (1)H NMR. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Determinations of gas-liquid partition coefficients using capillary chromatographic columns. Alkanols in squalane.

    PubMed

    Tascon, Marcos; Romero, Lílian M; Acquaviva, Agustín; Keunchkarian, Sonia; Castells, Cecilia

    2013-06-14

    This study focused on an investigation into the experimental quantities inherent in the determination of partition coefficients from gas-liquid chromatographic measurements through the use of capillary columns. We prepared several squalane - (2,6,10,15,19,23-hexamethyltetracosane) - containing columns with very precisely known phase ratios and determined solute retention and hold-up times at 30, 40, 50 and 60°C. We calculated infinite dilution partition coefficients from the slopes of the linear regression of retention factors as a function of the reciprocal of the phase ratio by means of fundamental chromatographic equations. In order to minimize gas-solid and liquid-solid interface contributions to retention, the surface of the capillary inner wall was pretreated to guarantee a uniform coat of stationary phase. The validity of the proposed approach was first tested by estimating the partition coefficients of n-alkanes between n-pentane and n-nonane, for which compounds data from the literature were available. Then partition coefficients of sixteen aliphatic alcohols in squalane were determined at those four temperatures. We deliberately chose these highly challenging systems: alcohols in the reference paraffinic stationary phase. These solutes exhibited adsorption in the gas-liquid interface that contributed to retention. The corresponding adsorption constant values were estimated. We fully discuss here the uncertainties associated with each experimental measurement and how these fundamental determinations can be performed precisely by circumventing the main drawbacks. The proposed strategy is reliable and much simpler than the classical chromatographic method employing packed columns. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Match-to-match variation in physical activity and technical skill measures in professional Australian Football.

    PubMed

    Kempton, Thomas; Sullivan, Courtney; Bilsborough, Johann C; Cordy, Justin; Coutts, Aaron J

    2015-01-01

    To determine the match-to-match variability in physical activity and technical performance measures in Australian Football, and examine the influence of playing position, time of season, and different seasons on these measures of variability. Longitudinal observational study. Global positioning system, accelerometer and technical performance measures (total kicks, handballs, possessions and Champion Data rank) were collected from 33 players competing in the Australian Football League over 31 matches during 2011-2012 (N=511 observations). The global positioning system data were categorised into total distance, mean speed (mmin(-1)), high-speed running (>14.4 kmh(-1)), very high-speed running (>19.9 kmh(-1)), and sprint (>23.0 kmh(-1)) distance while player load was collected from the accelerometer. The data were log transformed to provide coefficient of variation and the between subject standard deviation (expressed as percentages). Match-to-match variability was increased for higher speed activities (high-speed running, very high-speed running, sprint distance, coefficient of variation %: 13.3-28.6%) compared to global measures (speed, total distance, player load, coefficient of variation %: 5.3-9.2%). The between-match variability was relativity stable for all measures between and within AFL seasons, with only few differences between positions. Higher speed activities (high-speed running, very high-speed running, sprint distance), but excluding mean speed, total distance and player load, were all higher in the final third phase of the season compared to the start of the season. While global measures of physical performance are relatively stable, higher-speed activities and technical measures exhibit a large degree of between-match variability in Australian Football. However, these measures remain relatively stable between positions, and within and between Australian Football League seasons. Copyright © 2013 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

  6. KNT-artificial neural network model for flux prediction of ultrafiltration membrane producing drinking water.

    PubMed

    Oh, H K; Yu, M J; Gwon, E M; Koo, J Y; Kim, S G; Koizumi, A

    2004-01-01

    This paper describes the prediction of flux behavior in an ultrafiltration (UF) membrane system using a Kalman neuro training (KNT) network model. The experimental data was obtained from operating a pilot plant of hollow fiber UF membrane with groundwater for 7 months. The network was trained using operating conditions such as inlet pressure, filtration duration, and feed water quality parameters including turbidity, temperature and UV254. Pre-processing of raw data allowed the normalized input data to be used in sigmoid activation functions. A neural network architecture was structured by modifying the number of hidden layers, neurons and learning iterations. The structure of KNT-neural network with 3 layers and 5 neurons allowed a good prediction of permeate flux by 0.997 of correlation coefficient during the learning phase. Also the validity of the designed model was evaluated with other experimental data not used during the training phase and nonlinear flux behavior was accurately estimated with 0.999 of correlation coefficient and a lower error of prediction in the testing phase. This good flux prediction can provide preliminary criteria in membrane design and set up the proper cleaning cycle in membrane operation. The KNT-artificial neural network is also expected to predict the variation of transmembrane pressure during filtration cycles and can be applied to automation and control of full scale treatment plants.

  7. Complex Equilibrium Calculations of Nonideal Multiphase Systems (CEC- NMS) and Applications to Liquid Metal Fuel Combustion

    DTIC Science & Technology

    1989-03-15

    3. F 2(g) -Li(L) 4. SF 6(g)-Li(L ) - vii - Several different modeling techniques are used to accurately estimate the activity coefficients of the...electrolytes with molecular species. The gas phase of the electrolytic solution is modeled using a pressure-explicit second order virial equation. The pure...calculated using the van Laar model . - viii - ACKNOWLEDGMENT This research was sponsored by the Office of Naval Research, Contract No. N00014-85--k

  8. Understanding the impact of the central atom on the ionic liquid behavior: phosphonium vs ammonium cations.

    PubMed

    Carvalho, Pedro J; Ventura, Sónia P M; Batista, Marta L S; Schröder, Bernd; Gonçalves, Fernando; Esperança, José; Mutelet, Fabrice; Coutinho, João A P

    2014-02-14

    The influence of the cation's central atom in the behavior of pairs of ammonium- and phosphonium-based ionic liquids was investigated through the measurement of densities, viscosities, melting temperatures, activity coefficients at infinite dilution, refractive indices, and toxicity against Vibrio fischeri. All the properties investigated are affected by the cation's central atom nature, with ammonium-based ionic liquids presenting higher densities, viscosities, melting temperatures, and enthalpies. Activity coefficients at infinite dilution show the ammonium-based ionic liquids to present slightly higher infinite dilution activity coefficients for non-polar solvents, becoming slightly lower for polar solvents, suggesting that the ammonium-based ionic liquids present somewhat higher polarities. In good agreement these compounds present lower toxicities than the phosphonium congeners. To explain this behavior quantum chemical gas phase DFT calculations were performed on isolated ion pairs at the BP-TZVP level of theory. Electronic density results were used to derive electrostatic potentials of the identified minimum conformers. Electrostatic potential-derived CHelpG and Natural Population Analysis charges show the P atom of the tetraalkylphosphonium-based ionic liquids cation to be more positively charged than the N atom in the tetraalkylammonium-based analogous IL cation, and a noticeable charge delocalization occurring in the tetraalkylammonium cation, when compared with the respective phosphonium congener. It is argued that this charge delocalization is responsible for the enhanced polarity observed on the ammonium based ionic liquids explaining the changes in the thermophysical properties observed.

  9. Understanding the impact of the central atom on the ionic liquid behavior: Phosphonium vs ammonium cations

    NASA Astrophysics Data System (ADS)

    Carvalho, Pedro J.; Ventura, Sónia P. M.; Batista, Marta L. S.; Schröder, Bernd; Gonçalves, Fernando; Esperança, José; Mutelet, Fabrice; Coutinho, João A. P.

    2014-02-01

    The influence of the cation's central atom in the behavior of pairs of ammonium- and phosphonium-based ionic liquids was investigated through the measurement of densities, viscosities, melting temperatures, activity coefficients at infinite dilution, refractive indices, and toxicity against Vibrio fischeri. All the properties investigated are affected by the cation's central atom nature, with ammonium-based ionic liquids presenting higher densities, viscosities, melting temperatures, and enthalpies. Activity coefficients at infinite dilution show the ammonium-based ionic liquids to present slightly higher infinite dilution activity coefficients for non-polar solvents, becoming slightly lower for polar solvents, suggesting that the ammonium-based ionic liquids present somewhat higher polarities. In good agreement these compounds present lower toxicities than the phosphonium congeners. To explain this behavior quantum chemical gas phase DFT calculations were performed on isolated ion pairs at the BP-TZVP level of theory. Electronic density results were used to derive electrostatic potentials of the identified minimum conformers. Electrostatic potential-derived CHelpG and Natural Population Analysis charges show the P atom of the tetraalkylphosphonium-based ionic liquids cation to be more positively charged than the N atom in the tetraalkylammonium-based analogous IL cation, and a noticeable charge delocalization occurring in the tetraalkylammonium cation, when compared with the respective phosphonium congener. It is argued that this charge delocalization is responsible for the enhanced polarity observed on the ammonium based ionic liquids explaining the changes in the thermophysical properties observed.

  10. Dissolution of multi-component LNAPL gasolines: The effects of weathering and composition

    NASA Astrophysics Data System (ADS)

    Lekmine, Greg; Bastow, Trevor P.; Johnston, Colin D.; Davis, Greg B.

    2014-05-01

    The composition of light non-aqueous phase liquid (LNAPL) gasoline and other petroleum products changes profoundly over their life once released into aquifers. However limited attention has been given to how such changes affect key parameters such as the activity coefficients which control partitioning of components of petroleum fuel into groundwater and are used to predict long-term risk from fuel releases. Laboratory experiments were conducted on a range of fresh, weathered and synthetic gasoline mixtures designed to mimic the expected changes in composition in an aquifer. Weathered gasoline created under controlled evaporation and water washing, and naturally weathered gasoline, were investigated. Equilibrium concentrations in water and molar fractions in the gasoline mixtures were compared with equilibrium concentrations predicted by Raoult's law assuming ideal behaviour of the solutions. The experiments carried out allowed the relative sensitivity of the activity coefficients of key risk drivers such as benzene, toluene, ethylbenzene and xylene (BTEX) compounds to be quantified with respect to the presence of other types of compounds and where the source LNAPL had undergone different types of weathering. Results differed for the mixtures examined but in some cases higher than predicted dissolved equilibrium concentrations showed non-ideal behaviour for toluene, benzene and xylenes. Comparison of the activity coefficients showed that the naturally weathered gasoline and a 50% evaporated unleaded gasoline present a similar range of values varying between 1.0 and 1.2, suggesting close to ideal partitioning between the LNAPL and water. The fresh and water-washed gasoline had higher values for the activity coefficient, from 1.2 to 1.4, indicating non-ideal partitioning. Results from synthetic mixtures demonstrated that these differences could be due to the different molar fractions of the nC5 and nC6 aliphatic hydrocarbons acting on the molecular interactions, while differences in molar volumes seemed to have less of an influence on ideality.

  11. Search for Activity in Comet-Asteroid Transition Object 107P/Wilson-Harrington

    NASA Astrophysics Data System (ADS)

    Khayat, Alain; Meech, K.; Pittichova, J.; Schorghofer, N.; Yang, B.; Sonnett, S.; Riesen, T.; Kleyna, J.; Kaluna, H.; Keane, J.

    2010-10-01

    Comet-asteroid transition object 107P/Wilson-Harrington was observed near its October 22, 2009 perihelion passage to search for activity. No activity was detected. Consequently, we place limits on possible dust production of 0.013 kg/s at 1.23 AU. Furthermore, the data was not sufficient to constrain a rotation period; however, it is clear that the rotation period is > 4hr. Our data is consistent with the observations of others (6.1 hr). Phase function fitting yielded a value of the phase coefficient beta= 0.0406 ± .0001 mag/deg, similar to C-type asteroids that have a linear phase curve at large phase angles. Thermal models for 107P/Wilson-Harrington show that the average loss rate of exposed crystalline ice at zero latitude is in the order of 0.3 meters/year. The derived high loss rate suggests that 107P/Wilson-Harrington is deprived of surface ice. Our observations and analysis confirm earlier findings that 107P/Wilson-Harrington is an example of the very few such objects discovered so far. Such study we made is a critical next step in understanding the life of dormant comets, and a window into the evolutionary end states of the lives of comets that become extinct. This work has been supported in part by AST-0807521 from the National Science Foundation.

  12. Heat storage in alloy transformations

    NASA Technical Reports Server (NTRS)

    Birchenall, C. E.; Gueceri, S. I.; Farkas, D.; Labdon, M. B.; Nagaswami, N.; Pregger, B.

    1981-01-01

    The feasibility of using metal alloys as thermal energy storage media was determined. The following major elements were studied: (1) identification of congruently transforming alloys and thermochemical property measurements; (2) development of a precise and convenient method for measuring volume change during phase transformation and thermal expansion coefficients; (3) development of a numerical modeling routine for calculating heat flow in cylindrical heat exchangers containing phase change materials; and (4) identification of materials that could be used to contain the metal alloys. Several eutectic alloys and ternary intermetallic phases were determined. A method employing X-ray absorption techniques was developed to determine the coefficients of thermal expansion of both the solid and liquid phases and the volume change during phase transformation from data obtained during one continuous experimental test. The method and apparatus are discussed and the experimental results are presented. The development of the numerical modeling method is presented and results are discussed for both salt and metal alloy phase change media.

  13. Predicting the Activity Coefficients of Free-Solvent for Concentrated Globular Protein Solutions Using Independently Determined Physical Parameters

    PubMed Central

    McBride, Devin W.; Rodgers, Victor G. J.

    2013-01-01

    The activity coefficient is largely considered an empirical parameter that was traditionally introduced to correct the non-ideality observed in thermodynamic systems such as osmotic pressure. Here, the activity coefficient of free-solvent is related to physically realistic parameters and a mathematical expression is developed to directly predict the activity coefficients of free-solvent, for aqueous protein solutions up to near-saturation concentrations. The model is based on the free-solvent model, which has previously been shown to provide excellent prediction of the osmotic pressure of concentrated and crowded globular proteins in aqueous solutions up to near-saturation concentrations. Thus, this model uses only the independently determined, physically realizable quantities: mole fraction, solvent accessible surface area, and ion binding, in its prediction. Predictions are presented for the activity coefficients of free-solvent for near-saturated protein solutions containing either bovine serum albumin or hemoglobin. As a verification step, the predictability of the model for the activity coefficient of sucrose solutions was evaluated. The predicted activity coefficients of free-solvent are compared to the calculated activity coefficients of free-solvent based on osmotic pressure data. It is observed that the predicted activity coefficients are increasingly dependent on the solute-solvent parameters as the protein concentration increases to near-saturation concentrations. PMID:24324733

  14. Measuring the reduced scattering coefficient and γ with SFR spectroscopy: studying the phase function dependence (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Post, Anouk L.; Zhang, Xu; Bosschaart, Nienke; Van Leeuwen, Ton G.; Sterenborg, Henricus J. C. M.; Faber, Dirk J.

    2016-03-01

    Both Optical Coherence Tomography (OCT) and Single Fiber Reflectance Spectroscopy (SFR) are used to determine various optical properties of tissue. We developed a method combining these two techniques to measure the scattering anisotropy (g1) and γ (=1-g2/1-g1), related to the 1st and 2nd order moments of the phase function. The phase function is intimately associated with the cellular organization and ultrastructure of tissue, physical parameters that may change during disease onset and progression. Quantification of these parameters may therefore allow for improved non-invasive, in vivo discrimination between healthy and diseased tissue. With SFR the reduced scattering coefficient and γ can be extracted from the reflectance spectrum (Kanick et al., Biomedical Optics Express 2(6), 2011). With OCT the scattering coefficient can be extracted from the signal as a function of depth (Faber et al., Optics Express 12(19), 2004). Consequently, by combining SFR and OCT measurements at the same wavelengths, the scattering anisotropy (g) can be resolved using µs'= µs*(1-g). We performed measurements on a suspension of silica spheres as a proof of principle. The SFR model for the reflectance as a function of the reduced scattering coefficient and γ is based on semi-empirical modelling. These models feature Monte-Carlo (MC) based model constants. The validity of these constants - and thus the accuracy of the estimated parameters - depends on the phase function employed in the MC simulations. Since the phase function is not known when measuring in tissue, we will investigate the influence of assuming an incorrect phase function on the accuracy of the derived parameters.

  15. Counter-current chromatography: simple process and confusing terminology.

    PubMed

    Conway, Walter D

    2011-09-09

    The origin of counter-current chromatography is briefly stated, followed by a description of the mechanism of elution of solutes, which illustrates the elegance and simplicity of the technique. The CCC retention equation can be mentally derived from three facts; that a substance with a distribution coefficient of 0 elutes at the mobile phase solvent front (one mobile phase volume); and one with a distribution coefficient of 1 elutes at the column volume of mobile phase; and solutes with higher distribution coefficients elute at additional multiples of the stationary phase volume. The pattern corresponds to the classical solute retention equation for chromatography, V(R)=V(M)+K(C)V(S), K(C) not being limited to integer values. This allows the entire pattern of solute retention to be visualized on the chromatogram. The high volume fraction of stationary phase in CCC greatly enhances resolution. A survey of the names, symbols and definitions of several widely used chromatography and liquid-liquid distribution parameters in the IUPAC Gold Book and in a recent summary in LC-GC by Majors and Carr revealed numerous conflicts in both names and definitions. These will retard accurate dissemination of CCC research unless the discordance is resolved. It is proposed that the chromatography retention parameter, K(C), be called the distribution coefficient and that a new biphasic distribution parameter, K(Δ(A)), be defined for CCC and be called the species partition ratio. The definition of V(M) should be clarified. V(H) is suggested to represent the holdup volume and V(X) is suggested for the extra-column volume. H(V) and H(L) are suggested to represent the volume and length of a theoretical plate in CCC. Definitions of the phase ratio, β, conflict and should be clarified. Copyright © 2011 Elsevier B.V. All rights reserved.

  16. Sherwood correlation for dissolution of pooled NAPL in porous media

    NASA Astrophysics Data System (ADS)

    Aydin Sarikurt, Derya; Gokdemir, Cagri; Copty, Nadim K.

    2017-11-01

    The rate of interphase mass transfer from non-aqueous phase liquids (NAPLs) entrapped in the subsurface into the surrounding mobile aqueous phase is commonly expressed in terms of Sherwood (Sh) correlations that are expressed as a function of flow and porous media properties. Because of the lack of precise methods for the estimation of the interfacial area separating the NAPL and aqueous phases, most studies have opted to use modified Sherwood expressions that lump the interfacial area into the interphase mass transfer coefficient. To date, there are only two studies in the literature that have developed non-lumped Sherwood correlations; however, these correlations have undergone limited validation. In this paper controlled dissolution experiments from pooled NAPL were conducted. The immobile NAPL mass is placed at the bottom of a flow cell filled with porous media with water flowing horizontally on top. Effluent aqueous phase concentrations were measured for a wide range of aqueous phase velocities and for two different porous media. To interpret the experimental results, a two-dimensional pore network model of the NAPL dissolution kinetics and aqueous phase transport was developed. The observed effluent concentrations were then used to compute best-fit mass transfer coefficients. Comparison of the effluent concentrations computed with the two-dimensional pore network model to those estimated with one-dimensional analytical solutions indicates that the analytical model which ignores the transport in the lateral direction can lead to under-estimation of the mass transfer coefficient. Based on system parameters and the estimated mass transfer coefficients, non-lumped Sherwood correlations were developed and compared to previously published data. The developed correlations, which are a significant improvement over currently available correlations that are associated with large uncertainties, can be incorporated into future modeling studies requiring non-lumped Sh expressions.

  17. Replacing backscattering with reduced scattering. A better formulation of reflectance function?

    NASA Astrophysics Data System (ADS)

    Piskozub, Jacek; McKee, David; Freda, Wlodzimierz

    2014-05-01

    Modern reflectance formulas all involve backscattering coefficient divided by absorption coefficient (bb/a). The backscattering (or backward scattering) coefficient describes how much of the incident radiation is scattered at angles between 90 and 180 deg. However, water leaving photons are not necessarily backscattered because it is possible for a variable fraction to exit after multiple forward scattering events. Therefore the whole angular function of scattering probability (phase function) influences the reflectance signal. This is the reason why phase functions of identical backscattering ratio may result in different reflectance values, contrary to the universally used formula. This creates the question whether there may exist a better formula using a parameter better describing phase function shape than backscattering ratio. The asymmetry parameter g (the average scattering cosine) is commonly used to parametrize phase functions. A replacement for backscattering should decrease with increasing g. Therefore, the simplest candidate to replace backscattering has the form of b(1-g), where b is the scattering coefficient. Such a parameter is well known in biomedical optics under the name of reduced scattering (sometimes transport scattering). It has even been used in parametrizing reflectance in (highly turbid) human tissues. However no attempt has been made to check its usefulness in marine optics. We perform Monte Carlo radiative transfer calculations of reflectance for multiple combinations of inherent optical properties, including different phase functions. The results are used to create a new reflectance formula as a function of reduced scattering and absorption and test its robustness to changes in phase function shape compared to the traditional bb/a formula. We discuss its usefulness as well as advantages and disadvantages compared to the traditional formulation.

  18. Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

    DOE PAGES

    Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

    2018-04-24

    In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less

  19. Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations.

    PubMed

    Yang, Huan; Goudeli, Eirini; Hogan, Christopher J

    2018-04-28

    In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s -1 ) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

  20. Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

    In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less

  1. Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

    NASA Astrophysics Data System (ADS)

    Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

    2018-04-01

    In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s-1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.

  2. Comparison of Theoretical and Experimental Unsteady Aerodynamics of Linear Oscillating Cascade With Supersonic Leading-Edge Locus

    NASA Technical Reports Server (NTRS)

    Ramsey, John K.; Erwin, Dan

    2004-01-01

    An experimental influence coefficient technique was used to obtain unsteady aerodynamic influence coefficients and, consequently, unsteady pressures for a cascade of symmetric airfoils oscillating in pitch about mid-chord. Stagger angles of 0 deg and 10 deg were investigated for a cascade with a gap-to-chord ratio of 0.417 operating at an axial Mach number of 1.9, resulting in a supersonic leading-edge locus. Reduced frequencies ranged from 0.056 to 0.2. The influence coefficients obtained determine the unsteady pressures for any interblade phase angle. The unsteady pressures were compared with those predicted by several algorithms for interblade phase angles of 0 deg and 180 deg.

  3. Effect of gradient dielectric coefficient in a functionally graded material (FGM) substrate on the propagation behavior of love waves in an FGM-piezoelectric layered structure.

    PubMed

    Cao, Xiaoshan; Shi, Junping; Jin, Feng

    2012-06-01

    The propagation behavior of Love waves in a layered structure that includes a functionally graded material (FGM) substrate carrying a piezoelectric thin film is investigated. Analytical solutions are obtained for both constant and gradient dielectric coefficients in the FGM substrate. Numerical results show that the gradient dielectric coefficient decreases phase velocity in any mode, and the electromechanical coupling factor significantly increases in the first- and secondorder modes. In some modes, the difference in Love waves' phase velocity between these two types of structure might be more than 1%, resulting in significant differences in frequency of the surface acoustic wave devices.

  4. The effects of five-order nonlinear on the dynamics of dark solitons in optical fiber.

    PubMed

    He, Feng-Tao; Wang, Xiao-Lin; Duan, Zuo-Liang

    2013-01-01

    We study the influence of five-order nonlinear on the dynamic of dark soliton. Starting from the cubic-quintic nonlinear Schrodinger equation with the quadratic phase chirp term, by using a similarity transformation technique, we give the exact solution of dark soliton and calculate the precise expressions of dark soliton's width, amplitude, wave central position, and wave velocity which can describe the dynamic behavior of soliton's evolution. From two different kinds of quadratic phase chirps, we mainly analyze the effect on dark soliton's dynamics which different fiver-order nonlinear term generates. The results show the following two points with quintic nonlinearities coefficient increasing: (1) if the coefficients of the quadratic phase chirp term relate to the propagation distance, the solitary wave displays a periodic change and the soliton's width increases, while its amplitude and wave velocity reduce. (2) If the coefficients of the quadratic phase chirp term do not depend on propagation distance, the wave function only emerges in a fixed area. The soliton's width increases, while its amplitude and the wave velocity reduce.

  5. The Effects of Five-Order Nonlinear on the Dynamics of Dark Solitons in Optical Fiber

    PubMed Central

    Wang, Xiao-Lin; Duan, Zuo-Liang

    2013-01-01

    We study the influence of five-order nonlinear on the dynamic of dark soliton. Starting from the cubic-quintic nonlinear Schrodinger equation with the quadratic phase chirp term, by using a similarity transformation technique, we give the exact solution of dark soliton and calculate the precise expressions of dark soliton's width, amplitude, wave central position, and wave velocity which can describe the dynamic behavior of soliton's evolution. From two different kinds of quadratic phase chirps, we mainly analyze the effect on dark soliton's dynamics which different fiver-order nonlinear term generates. The results show the following two points with quintic nonlinearities coefficient increasing: (1) if the coefficients of the quadratic phase chirp term relate to the propagation distance, the solitary wave displays a periodic change and the soliton's width increases, while its amplitude and wave velocity reduce. (2) If the coefficients of the quadratic phase chirp term do not depend on propagation distance, the wave function only emerges in a fixed area. The soliton's width increases, while its amplitude and the wave velocity reduce. PMID:23818814

  6. Phase-demodulation error of a fiber-optic Fabry-Perot sensor with complex reflection coefficients.

    PubMed

    Kilpatrick, J M; MacPherson, W N; Barton, J S; Jones, J D

    2000-03-20

    The influence of reflector losses attracts little discussion in standard treatments of the Fabry-Perot interferometer yet may be an important factor contributing to errors in phase-stepped demodulation of fiber optic Fabry-Perot (FFP) sensors. We describe a general transfer function for FFP sensors with complex reflection coefficients and estimate systematic phase errors that arise when the asymmetry of the reflected fringe system is neglected, as is common in the literature. The measured asymmetric response of higher-finesse metal-dielectric FFP constructions corroborates a model that predicts systematic phase errors of 0.06 rad in three-step demodulation of a low-finesse FFP sensor (R = 0.05) with internal reflector losses of 25%.

  7. Experimental and CFD-PBM Study of Oxygen Mass Transfer Coefficient in Different Impeller Configurations and Operational Conditions of a Two-Phase Partitioning Bioreactor.

    PubMed

    Moradkhani, Hamed; Izadkhah, Mir-Shahabeddin; Anarjan, Navideh

    2017-02-01

    In this work, gas dispersion in a two-phase partitioning bioreactor is analyzed by calculating volumetric oxygen mass transfer coefficient which is modeled using a commercial computational fluid dynamics (CFD), code FLUENT 6.2. Dispersed oxygen bubbles dynamics is based on standard "k-ε" Reynolds-averaged Navier-Stokes (RANS) model. This paper describes a three-dimensional CFD model coupled with population balance equations (PBE) in order to get more confirming results of experimental measurements. Values of k L a are obtained using dynamic gassing-out method. Using the CFD simulation, the volumetric mass transfer coefficient is calculated based on Higbie's penetration theory. Characteristics of mass transfer coefficient are investigated for five configurations of impeller and three different aeration flow rates. The pitched six blade type, due to the creation of downward flow direction, leads to higher dissolved oxygen (DO) concentrations, thereby, higher values of k L a compared with other impeller compositions. The magnitude of dissolved oxygen percentage in the aqueous phase has direct correlation with impeller speed and any increase of the aeration magnitude leads to faster saturation in shorter periods of time. Agitation speeds of 300 to 800 rpm are found to be the most effective rotational speeds for the mass transfer of oxygen in two-phase partitioning bioreactors (TPPB).

  8. Laboratory Experiments and Modeling of Pooled NAPL Dissolution in Porous Media

    NASA Astrophysics Data System (ADS)

    Copty, N. K.; Sarikurt, D. A.; Gokdemir, C.

    2017-12-01

    The dissolution of non-aqueous phase liquids (NAPLs) entrapped in porous media is commonly modeled at the continuum scale as the product of a chemical potential and an interphase mass transfer coefficient, the latter expressed in terms of Sherwood correlations that are related to flow and porous media properties. Because of the lack of precise estimates of the interface area separating the NAPL and aqueous phase, numerous studies have lumped the interfacial area into the interphase mass transfer coefficient. In this paper controlled dissolution experiments from a pooled NAPL were conducted. The immobile NAPL mass is placed at the bottom of a flow cell filled with porous media with water flowing on top. Effluent aqueous phase concentrations were measured for a wide range of aqueous phase velocities and for two types of porous media. To interpret the experimental results, a two-dimensional pore network model of the NAPL dissolution was developed. The well-defined geometry of the NAPL-water interface and the observed effluent concentrations were used to compute best-fit mass transfer coefficients and non-lumped Sherwood correlations. Comparing the concentrations predicted with the pore network model to simple previously used one-dimensional analytic solutions indicates that the analytic model which ignores the transverse dispersion can lead to over-estimation of the mass transfer coefficient. The predicted Sherwood correlations are also compared to previously published data and implications on NAPL remediation strategies are discussed.

  9. Mass Transfer Coefficientin Stirred Tank for p-Cresol Extraction Process from Coal Tar

    NASA Astrophysics Data System (ADS)

    Fardhyanti, D. S.; Tyaningsih, D. S.; Afifah, S. N.

    2017-04-01

    Indonesia is a country that has a lot of coal resources. The Indonesian coal has a low caloric value. Pyrolysis is one of the process to increase the caloric value. One of the by-product of the pyrolysis process is coal tar. It contains a lot of aliphatic or aromatic compounds such asp-cresol (11% v/v). It is widely used as a disinfectant. Extractionof p-Cresol increases the economic value of waste of coal. The aim of this research isto study about mass tranfer coefficient in the baffled stirred tank for p-Cresolextraction from coal tar. Mass transfer coefficient is useful for design and scale up of industrial equipment. Extraction is conducted inthe baffled stirred tank equipped with a four-bladed axial impeller placed vertically in the vessel. Sample for each time processing (5, 10, 15, 20, 25 and 30minutes) was poured into a separating funnel, settled for an hour and separated into two phases. Then the two phases were weighed. The extract phases and raffinate phases were analyzed by Spectronic UV-Vis. The result showed that mixing speed of p-Cresol extraction increasesthe yield of p-Cresol and the mass transfer coefficient. The highest yield of p-Cresol is 49.32% and the highest mass transfer coefficient is 4.757 x 10-6kg/m2s.

  10. Nonlinear ARMA models for the D(st) index and their physical interpretation

    NASA Technical Reports Server (NTRS)

    Vassiliadis, D.; Klimas, A. J.; Baker, D. N.

    1996-01-01

    Time series models successfully reproduce or predict geomagnetic activity indices from solar wind parameters. A method is presented that converts a type of nonlinear filter, the nonlinear Autoregressive Moving Average (ARMA) model to the nonlinear damped oscillator physical model. The oscillator parameters, the growth and decay, the oscillation frequencies and the coupling strength to the input are derived from the filter coefficients. Mathematical methods are derived to obtain unique and consistent filter coefficients while keeping the prediction error low. These methods are applied to an oscillator model for the Dst geomagnetic index driven by the solar wind input. A data set is examined in two ways: the model parameters are calculated as averages over short time intervals, and a nonlinear ARMA model is calculated and the model parameters are derived as a function of the phase space.

  11. Activation of weak IR fundamentals of two species of astrochemical interest in the T(d) point group--the importance of amorphous ices.

    PubMed

    Hudson, R L; Gerakines, P A; Loeffler, M J

    2015-05-21

    New measurements are reported on the weak ν1 and ν2 fundamentals of frozen CH4, a solid of considerable astrochemical interest. Infrared spectra in the ν1 and ν2 regions are presented for three CH4-ice phases at 10-30 K with new absorption coefficients and band strengths to quantify the results. In contrast to the situation with the two crystalline phases of CH4, both ν1 and ν2 were seen clearly in methane's amorphous phase. To support our CH4 work, we also present new results for NH4SH, a component of Jupiter's atmosphere, showing that the ν2 vibration of NH4(+) undergoes a dramatic loss of intensity during an amorphous-to-crystalline phase transition, but is regenerated in equally-dramatic fashion by radiation-induced amorphization of the sample. Results are compared to work recently published in this journal and elsewhere.

  12. Large piezoelectricity in electric-field modified single crystals of SrTiO3

    NASA Astrophysics Data System (ADS)

    Khanbabaee, B.; Mehner, E.; Richter, C.; Hanzig, J.; Zschornak, M.; Pietsch, U.; Stöcker, H.; Leisegang, T.; Meyer, D. C.; Gorfman, S.

    2016-11-01

    Defect engineering is an effective and powerful tool to control the existing material properties and produce completely new ones, which are symmetry-forbidden in a defect-free crystal. For example, the application of a static electric field to a single crystal of SrTiO3 forms a strained near-surface layer through the migration of oxygen vacancies out of the area beneath the positively charged electrode. While it was previously shown that this near-surface phase holds pyroelectric properties, which are symmetry-forbidden in centrosymmetric bulk SrTiO3, this paper reports that the same phase is strongly piezoelectric. We demonstrate the piezoelectricity of this phase through stroboscopic time-resolved X-ray diffraction under alternating electric field and show that the effective piezoelectric coefficient d33 ranges between 60 and 100 pC/N. The possible atomistic origins of the piezoelectric activity are discussed as a coupling between the electrostrictive effect and spontaneous polarization of this near-surface phase.

  13. Coarsening behavior of γ' and γ″ phases in GH4169 superalloy by electric field treatment

    NASA Astrophysics Data System (ADS)

    Wang, Lei; Wang, Yao; Liu, Yang; Song, Xiu; Lü, Xu-dong; Zhang, Bei-jiang

    2013-09-01

    The coarsening behaviors of γ' and γ″ phases in GH4169 alloy aged at 1023 and 1073 K with electric field treatment (EFT) were investigated by transmission electron microscopy (TEM) and positron annihilation lifetime spectroscopy (PALS). It is demonstrated that precipitation coarsening occurs, and the growth activation energies of γ' and γ″ phases can be decreased to 115.6 and 198.1 kJ·mol-1, respectively, by applying the electric field. The formation of a large number of vacancies in the matrix is induced by EFT. Due to the occurrence of vacancy migration, the diffusion coefficients of Al and Nb atoms are increased to be 1.6-5.0 times larger than those without EFT at 1023 or 1073 K. Furthermore, the formation of vacancy clusters is promoted by EFT, and the increase in strain energy for the coarsening of γ' and γ″ phases can be counterbalanced by the formation of vacancy clusters.

  14. Silicon photonics thermal phase shifter with reduced temperature range

    DOEpatents

    Lentine, Anthony L; Kekatpure, Rohan D; DeRose, Christopher; Davids, Paul; Watts, Michael R

    2013-12-17

    Optical devices, phased array systems and methods of phase-shifting an input signal are provided. An optical device includes a microresonator and a waveguide for receiving an input optical signal. The waveguide includes a segment coupled to the microresonator with a coupling coefficient such that the waveguide is overcoupled to the microresonator. The microresonator received the input optical signal via the waveguide and phase-shifts the input optical signal to form an output optical signal. The output optical signal is coupled into the waveguide via the microresonator and transmitted by the waveguide. At an operating point of the optical device, the coupling coefficient is selected to reduce a change in an amplitude of the output optical signal and to increase a change in a phase of the output optical signal, relative to the input optical signal.

  15. Scanning measurement of Seebeck coefficient of a heated sample

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Snyder, G. Jeffrey; Iwanaga, Shiho

    2016-04-19

    A novel scanning Seebeck coefficient measurement technique is disclosed utilizing a cold scanning thermocouple probe tip on heated bulk and thin film samples. The system measures variations in the Seebeck coefficient within the samples. The apparatus may be used for two dimensional mapping of the Seebeck coefficient on the bulk and thin film samples. This technique can be utilized for detection of defective regions, as well as phase separations in the sub-mm range of various thermoelectric materials.

  16. Translational Diffusion Coefficient and Partition Coefficient of a Spin-Labeled Solute in Lecithin Bilayer Membranes

    PubMed Central

    Dix, James A.; Diamond, Jared M.; Kivelson, Daniel

    1974-01-01

    The translational diffusion coefficient and the partition coefficient of a spin-labeled solute, di-t-butyl nitroxide, in an aqueous suspension of dipalmitoyl lecithin vesicles have been studied by electron spin resonance spectroscopy. When the lecithin is cooled through its phase transition temperature near 41°C, some solute is “frozen out” of the bilayer, and the standard partial molar enthalpy and entropy of partition go more positive by a factor of 8 and 6, respectively. However, the apparent diffusion constant in the lecithin phase is only slightly smaller than that in water, both above and below the transition temperature. The fraction of bilayer volume within which solute is distributed may increase with temperature, contributing to the positive enthalpy of partition. Comparison of time constants suggests that there is a permeability barrier to this solute in the periphery of the bilayer. PMID:4360944

  17. Evaporation, diffusion and self-assembly at drying interfaces.

    PubMed

    Roger, K; Sparr, E; Wennerström, H

    2018-04-18

    Water evaporation from complex aqueous solutions leads to the build-up of structure and composition gradients at their interface with air. We recently introduced an experimental setup for quantitatively studying such gradients and discussed how structure formation can lead to a self-regulation mechanism for controlling water evaporation through self-assembly. Here, we provide a detailed theoretical analysis using an advection/diffusion transport equation that takes into account thermodynamically non-ideal conditions and we directly relate the theoretical description to quantitative experimental data. We derive that the concentration profile develops according to a general square root of time scaling law, which fully agrees with experimental observations. The evaporation rate notably decreases with time as t-1/2, which shows that diffusion in the liquid phase is the rate limiting step for this system, in contrast to pure water evaporation. For the particular binary system that was investigated experimentally, which is composed of water and a sugar-based surfactant (α-dodecylmaltoside), the interfacial layer consists in a sequence of liquid crystalline phases of different mesostructures. We extract values for mutual diffusion coefficients of lamellar, hexagonal and micellar cubic phases, which are consistent with previously reported values and simple models. We thus provide a method to estimate the transport properties of oriented mesophases. The macroscopic humidity-independence of the evaporation rate up to 85% relative humidities is shown to result from both an extremely low mutual diffusion coefficient and the large range of water activities corresponding to relative humidities below 85%, at which the lamellar phase exists. Such a humidity self-regulation mechanism is expected for a large variety of complex system.

  18. Analysis of double stub tuner control stability in a many element phased array antenna with strong cross-coupling

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wallace, G. M.; Fitzgerald, E.; Johnson, D. K.

    2014-02-12

    Active stub tuning with a fast ferrite tuner (FFT) allows for the system to respond dynamically to changes in the plasma impedance such as during the L-H transition or edge localized modes (ELMs), and has greatly increased the effectiveness of fusion ion cyclotron range of frequency systems. A high power waveguide double-stub tuner is under development for use with the Alcator C-Mod lower hybrid current drive (LHCD) system. Exact impedance matching with a double-stub is possible for a single radiating element under most load conditions, with the reflection coefficient reduced from Γ to Γ{sup 2} in the “forbidden region.” Themore » relative phase shift between adjacent columns of a LHCD antenna is critical for control of the launched n{sub ∥} spectrum. Adding a double-stub tuning network will perturb the phase of the forward wave particularly if the unmatched reflection coefficient is high. This effect can be compensated by adjusting the phase of the low power microwave drive for each klystron amplifier. Cross-coupling of the reflected power between columns of the launcher must also be considered. The problem is simulated by cascading a scattering matrix for the plasma provided by a linear coupling model with the measured launcher scattering matrix and that of the FFTs. The solution is advanced in an iterative manner similar to the time-dependent behavior of the real system. System performance is presented under a range of edge density conditions from under-dense to over-dense and a range of launched n{sub ∥}.« less

  19. Three FORTRAN programs for finite-difference solutions to binary diffusion in one and two phases with composition-and time-dependent diffusion coefficients

    USGS Publications Warehouse

    Sanford, R.F.

    1982-01-01

    Geological examples of binary diffusion are numerous. They are potential indicators of the duration and rates of geological processes. Analytical solutions to the diffusion equations generally do not allow for variable diffusion coefficients, changing boundary conditions, and impingement of diffusion fields. The three programs presented here are based on Crank-Nicholson finite-difference approximations, which can take into account these complicating factors. Program 1 describes the diffusion of a component into an initially homogeneous phase that has a constant surface composition. Specifically it is written for Fe-Mg exchange in olivine at oxygen fugacities appropriate for the lunar crust, but other components, phases, or fugacities may be substituted by changing the values of the diffusion coefficient. Program 2 simulates the growth of exsolution lamellae. Program 3 describes the growth of reaction rims. These two programs are written for pseudobinary Ca-(Mg, Fe) exchange in pyroxenes. In all three programs, the diffusion coefficients and boundary conditions can be varied systematically with time. To enable users to employ widely different numerical values for diffusion coefficients and diffusion distance, the grid spacing in the space dimension and the increment by which the grid spacing in the time dimension is increased at each time step are input constants that can be varied each time the programs are run to yield a solution of the desired accuracy. ?? 1982.

  20. A model for the Pockels effect in distorted liquid crystal blue phases

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Castles, F., E-mail: flynn.castles@materials.ox.ac.uk

    2015-09-07

    Recent experiments have found that a mechanically distorted blue phase can exhibit a primary linear electro-optic (Pockels) effect [F. Castles et al., Nat. Mater. 13, 817 (2014)]. Here, it is shown that flexoelectricity can account for the experimental results and a model, which is based on continuum theory but takes into account the sub-unit-cell structure, is proposed. The model provides a quantitative description of the effect accurate to the nearest order of magnitude and predicts that the Pockels coefficient(s) in an optimally distorted blue phase may be two orders of magnitude larger than in lithium niobate.

  1. Electrokinetic coupling in unsaturated porous media.

    PubMed

    Revil, A; Linde, N; Cerepi, A; Jougnot, D; Matthäi, S; Finsterle, S

    2007-09-01

    We consider a charged porous material that is saturated by two fluid phases that are immiscible and continuous on the scale of a representative elementary volume. The wetting phase for the grains is water and the nonwetting phase is assumed to be an electrically insulating viscous fluid. We use a volume-averaging approach to derive the linear constitutive equations for the electrical current density as well as the seepage velocities of the wetting and nonwetting phases on the scale of a representative elementary volume. These macroscopic constitutive equations are obtained by volume-averaging Ampère's law together with the Nernst-Planck equation and the Stokes equations. The material properties entering the macroscopic constitutive equations are explicitly described as functions of the saturation of the water phase, the electrical formation factor, and parameters that describe the capillary pressure function, the relative permeability functions, and the variation of electrical conductivity with saturation. New equations are derived for the streaming potential and electro-osmosis coupling coefficients. A primary drainage and imbibition experiment is simulated numerically to demonstrate that the relative streaming potential coupling coefficient depends not only on the water saturation, but also on the material properties of the sample, as well as the saturation history. We also compare the predicted streaming potential coupling coefficients with experimental data from four dolomite core samples. Measurements on these samples include electrical conductivity, capillary pressure, the streaming potential coupling coefficient at various levels of saturation, and the permeability at saturation of the rock samples. We found very good agreement between these experimental data and the model predictions.

  2. Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

    PubMed

    Bhatnagar, Navendu; Kamath, Ganesh; Chelst, Issac; Potoff, Jeffrey J

    2012-07-07

    The 1-octanol-water partition coefficient log K(ow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such as drug availability and bioaccumulation potential of trace contaminants. In this work, adaptive biasing force molecular dynamics simulations are used to determine absolute free energies of hydration, solvation, and 1-octanol-water partition coefficients for n-alkanes from methane to octane. Two approaches are evaluated; the direct transfer of the solute from 1-octanol to water phase, and separate transfers of the solute from the water or 1-octanol phase to vacuum, with both methods yielding statistically indistinguishable results. Calculations performed with the TIP4P and SPC∕E water models and the TraPPE united-atom force field for n-alkanes show that the choice of water model has a negligible effect on predicted free energies of transfer and partition coefficients for n-alkanes. A comparison of calculations using wet and dry octanol phases shows that the predictions for log K(ow) using wet octanol are 0.2-0.4 log units lower than for dry octanol, although this is within the statistical uncertainty of the calculation.

  3. Scapular kinematics and muscle activities during pushing tasks.

    PubMed

    Huang, Chun-Kai; Siu, Ka-Chun; Lien, Hen-Yu; Lee, Yun-Ju; Lin, Yang-Hua

    2013-01-01

    Pushing tasks are functional activities of daily living. However, shoulder complaints exist among workers exposed to regular pushing conditions. It is crucial to investigate the control of shoulder girdles during pushing tasks. The objective of the study was to demonstrate scapular muscle activities and motions on the dominant side during pushing tasks and the relationship between scapular kinematics and muscle activities in different pushing conditions. Thirty healthy adults were recruited to push a four-wheel cart in six pushing conditions. The electromyographic signals of the upper trapezius (UT) and serratus anterior (SA) muscles were recorded. A video-based system was used for measuring the movement of the shoulder girdle and scapular kinematics. Differences in scapular kinematics and muscle activities due to the effects of handle heights and weights of the cart were analyzed using two-way ANOVA with repeated measures. The relationships between scapular kinematics and muscle activities were examined by Pearson's correlation coefficients. The changes in upper trapezius and serratus anterior muscle activities increased significantly with increased pushing weights in the one-step pushing phase. The UT/SA ratio on the dominant side decreases significantly with increased handle heights in the one-step pushing phase. The changes in upward rotation, lateral slide and elevation of the scapula decreased with increased pushing loads in the trunk-forward pushing phase. This study indicated that increased pushing loads result in decreased motions of upward rotation, lateral slide and elevation of the scapula; decreased handle heights result in relatively increased activities of the serratus anterior muscles during pushing tasks.

  4. Protein dynamics in organic media at varying water activity studied by molecular dynamics simulation.

    PubMed

    Wedberg, Rasmus; Abildskov, Jens; Peters, Günther H

    2012-03-01

    In nonaqueous enzymology, control of enzyme hydration is commonly approached by fixing the thermodynamic water activity of the medium. In this work, we present a strategy for evaluating the water activity in molecular dynamics simulations of proteins in water/organic solvent mixtures. The method relies on determining the water content of the bulk phase and uses a combination of Kirkwood-Buff theory and free energy calculations to determine corresponding activity coefficients. We apply the method in a molecular dynamics study of Candida antarctica lipase B in pure water and the organic solvents methanol, tert-butyl alcohol, methyl tert-butyl ether, and hexane, each mixture at five different water activities. It is shown that similar water activity yields similar enzyme hydration in the different solvents. However, both solvent and water activity are shown to have profound effects on enzyme structure and flexibility.

  5. Visualization of Membrane Rafts Using a Perylene Monoimide Derivative and Fluorescence Lifetime Imaging

    PubMed Central

    Margineanu, Anca; Hotta, Jun-ichi; Van der Auweraer, Mark; Ameloot, Marcel; Stefan, Alina; Beljonne, David; Engelborghs, Yves; Herrmann, Andreas; Müllen, Klaus; De Schryver, Frans C.; Hofkens, Johan

    2007-01-01

    A new membrane probe, based on the perylene imide chromophore, with excellent photophysical properties (high absorption coefficient, quantum yield (QY) ≈ 1, high photostability) and excited in the visible domain is proposed for the study of membrane rafts. Visualization of separation between the liquid-ordered (Lo) and the liquid-disordered (Ld) phases can be achieved in artificial membranes by fluorescence lifetime imaging due to the different decay times of the membrane probe in the two phases. Rafts on micrometer-scale in cell membranes due to cellular activation can also be observed by this method. The decay time of the dye in the Lo phase is higher than in organic solvents where its QY is 1. This allows proposing a (possible general) mechanism for the decay time increase in the Lo phase, based on the local field effects of the surrounding molecules. For other fluorophores with QY < 1, the suggested mechanism could also contribute, in addition to effects reducing the nonradiative decay pathways, to an increase of the fluorescence decay time in the Lo phase. PMID:17573424

  6. Determination of diffusion and partition coefficients of model migrants by direct contact and vapour phase transfer from low-density polyethylene films into cake.

    PubMed

    Paseiro-Cerrato, Rafael; Rodríguez-Bernaldo de Quirós, Ana; Otero-Pazos, Pablo; Sendón, Raquel; Paseiro-Losada, Perfecto

    2018-03-01

    The aim of the present study was to determine the migration kinetics of one photoinitiator, benzophenone, and two optical brighteners, Uvitex OB and 1,4-diphenyl-1,3-butadiene (DPBD), from low-density polyethylene (LDPE) films into cake. Transfer was assessed by both direct contact and also the vapour phase. To perform the migration tests by direct contact, plastic films enriched with the additives were placed between two cake slices. To evaluate the migration through the gas phase, cake and the fortified LDPE film were placed with no direct contact in a glass container that was hermetically closed. Samples were stored at different time-temperature conditions. Target compounds were extracted from the films with ethanol (70°C, 24 h) and analysed by HPLC-DAD. Relevant parameters such as partition and diffusion coefficients between food and plastic film were calculated. The Arrhenius equation was applied to estimate the diffusion coefficient at any temperature. The data indicate that migration of benzophenone occurs in a significant extent into cake by both direct contact and through the gas phase (no direct contact). Conversely, very little migration occurred for Uvitex OB by direct contact and none through the gas phase. Results for benzophenone suggest that migration through the gas phase should be considered when evaluating migration from food packaging materials into food.

  7. Instrument validation process: a case study using the Paediatric Pain Knowledge and Attitudes Questionnaire.

    PubMed

    Peirce, Deborah; Brown, Janie; Corkish, Victoria; Lane, Marguerite; Wilson, Sally

    2016-06-01

    To compare two methods of calculating interrater agreement while determining content validity of the Paediatric Pain Knowledge and Attitudes Questionnaire for use with Australian nurses. Paediatric pain assessment and management documentation was found to be suboptimal revealing a need to assess paediatric nurses' knowledge and attitude to pain. The Paediatric Pain Knowledge and Attitudes Questionnaire was selected as it had been reported as valid and reliable in the United Kingdom with student nurses. The questionnaire required content validity determination prior to use in the Australian context. A two phase process of expert review. Ten paediatric nurses completed a relevancy rating of all 68 questionnaire items. In phase two, five pain experts reviewed the items of the questionnaire that scored an unacceptable item level content validity. Item and scale level content validity indices and intraclass correlation coefficients were calculated. In phase one, 31 items received an item level content validity index <0·78 and the scale level content validity index average was 0·80 which were below levels required for acceptable validity. The intraclass correlation coefficient was 0·47. In phase two, 10 items were amended and four items deleted. The revised questionnaire provided a scale level content validity index average >0·90 and an intraclass correlation coefficient of 0·94 demonstrating excellent agreement between raters therefore acceptable content validity. Equivalent outcomes were achieved using the content validity index and the intraclass correlation coefficient. To assess content validity the content validity index has the advantage of providing an item level score and is a simple calculation. The intraclass correlation coefficient requires statistical knowledge, or support, and has the advantage of accounting for the possibility of chance agreement. © 2016 John Wiley & Sons Ltd.

  8. On the adequacy of modeling the concentration dependences of the activity coefficients for the components of solutions

    NASA Astrophysics Data System (ADS)

    Sergievskii, V. V.; Rudakov, A. M.

    2006-11-01

    An analysis of the accepted methods for calculating the activity coefficients for the components of binary aqueous solutions was performed. It was demonstrated that the use of the osmotic coefficients in auxiliary calculations decreases the accuracy of estimates of the activity coefficients. The possibility of calculating the activity coefficient of the solute from the concentration dependence of the water activity was examined. It was established that, for weak electrolytes, the interpretation of data on heterogeneous equilibria within the framework of the standard assumption that the dissociation is complete encounters serious difficulties.

  9. Microwave photonic filters with negative coefficients based on phase inversion in an electro-optic modulator.

    PubMed

    Capmany, José; Pastor, Daniel; Martinez, Alfonso; Ortega, Beatriz; Sales, Salvador

    2003-08-15

    We report on a novel technical approach to the implementation of photonic rf filters that is based on the pi phase inversion that a rf modulating signal suffers in an electro-optic Mach-Zehnder modulator, which depends on whether the positive or the negative linear slope of the signal's modulation transfer function is employed. Experimental evidence is provided of the implementation of filters with negative coefficients that shows excellent agreement with results predicted by the theory.

  10. BRIEF COMMUNICATIONS: Q switching of a resonator by the metal-semiconductor phase transition

    NASA Astrophysics Data System (ADS)

    Bugaev, A. A.; Zakharchenya, Boris P.; Chudnovskiĭ, F. A.

    1981-12-01

    An experimental study was made of Q switching in a resonator by a mirror with a nonlinear reflection coefficient. This mirror was an interference reflecting structure containing a vanadium oxide film capable of undergoing a metal-semiconductor transition. The nonlinearity of the reflection coefficient was due to initiation of this phase transition by laser radiation. A determination was made of the parameters of a giant radiation pulse obtained using such a passive switch with a vanadium oxide film.

  11. Measurement of the temperature coefficient of ratio transformers

    NASA Technical Reports Server (NTRS)

    Briggs, Matthew E.; Gammon, Robert W.; Shaumeyer, J. N.

    1993-01-01

    We have measured the temperature coefficient of the output of several ratio transformers at ratios near 0.500,000 using an ac bridge and a dual-phase, lock-in amplifier. The two orthogonal output components were each resolved to +/- ppb of the bridge drive signal. The results for three commercial ratio transformers between 20 and 50 C range from 0.5 to 100 ppb/K for the signal component in phase with the bridge drive, and from 4 to 300 ppb/K for the quadrature component.

  12. Separation Method for Oxygen Mass Transport Coefficient in Two Phase Porous Air Electrodes - Transport in Gas and Solid Polymer or Liquid Electrolyte Phases

    DTIC Science & Technology

    2013-08-06

    of the problem studied Proton exchange membrane fuel cells ( PEMFCs ) are the most promising candidate systems for alternative electricity...characteristic. The limiting current can be used as a tool to study mass transport phenomena in PEMFC because it can provide experimental data for the...coefficient for PEMFCs under in situ conditions based on the galvanostatic discharge of a cell with an interrupted reactant supply. The results indicated

  13. Optimal Recursive Digital Filters for Active Bending Stabilization

    NASA Technical Reports Server (NTRS)

    Orr, Jeb S.

    2013-01-01

    In the design of flight control systems for large flexible boosters, it is common practice to utilize active feedback control of the first lateral structural bending mode so as to suppress transients and reduce gust loading. Typically, active stabilization or phase stabilization is achieved by carefully shaping the loop transfer function in the frequency domain via the use of compensating filters combined with the frequency response characteristics of the nozzle/actuator system. In this paper we present a new approach for parameterizing and determining optimal low-order recursive linear digital filters so as to satisfy phase shaping constraints for bending and sloshing dynamics while simultaneously maximizing attenuation in other frequency bands of interest, e.g. near higher frequency parasitic structural modes. By parameterizing the filter directly in the z-plane with certain restrictions, the search space of candidate filter designs that satisfy the constraints is restricted to stable, minimum phase recursive low-pass filters with well-conditioned coefficients. Combined with optimal output feedback blending from multiple rate gyros, the present approach enables rapid and robust parametrization of autopilot bending filters to attain flight control performance objectives. Numerical results are presented that illustrate the application of the present technique to the development of rate gyro filters for an exploration-class multi-engined space launch vehicle.

  14. Development and validation of a fatigue assessment scale for U.S. construction workers.

    PubMed

    Zhang, Mingzong; Sparer, Emily H; Murphy, Lauren A; Dennerlein, Jack T; Fang, Dongping; Katz, Jeffrey N; Caban-Martinez, Alberto J

    2015-02-01

    To develop a fatigue assessment scale and test its reliability and validity for commercial construction workers. Using a two-phased approach, we first identified items (first phase) for the development of a Fatigue Assessment Scale for Construction Workers (FASCW) through review of existing scales in the scientific literature, key informant interviews (n = 11) and focus groups (three groups with six workers each) with construction workers. The second phase included assessment for the reliability, validity, and sensitivity of the new scale using a repeated-measures study design with a convenience sample of construction workers (n = 144). Phase one resulted in a 16-item preliminary scale that after factor analysis yielded a final 10-item scale with two sub-scales ("Lethargy" and "Bodily Ailment"). During phase two, the FASCW and its subscales demonstrated satisfactory internal consistency (alpha coefficients were FASCW [0.91], Lethargy [0.86] and Bodily Ailment [0.84]) and acceptable test-retest reliability (Pearson Correlations Coefficients: 0.59-0.68; Intraclass Correlation Coefficients: 0.74-0.80). Correlation analysis substantiated concurrent and convergent validity. A discriminant analysis demonstrated that the FASCW differentiated between groups with arthritis status and different work hours. The 10-item FASCW with good reliability and validity is an effective tool for assessing the severity of fatigue among construction workers. © 2015 Wiley Periodicals, Inc.

  15. Three-phase flow? Consider helical-coil heat exchangers

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Haraburda, S.S.

    1995-07-01

    In recent years, chemical process plants are increasingly encountering processes that require heat exchange in three-phase fluids. A typical application, for example, is heating liquids containing solid catalyst particles and non-condensable gases. Heat exchangers designed for three-phase flow generally have tubes with large diameters (typically greater than two inches), because solids can build-up inside the tube and lead to plugging. At the same time, in order to keep heat-transfer coefficients high, the velocity of the process fluid within the tube should also be high. As a result, heat exchangers for three-phase flow may require less than five tubes -- eachmore » having a required linear length that could exceed several hundred feet. Given these limitations, it is obvious that a basic shell-and-tube heat exchanger is not the most practical solution for this purpose. An alternative for three-phase flow is a helical-coil heat exchanger. The helical-coil units offer a number of advantages, including perpendicular, counter-current flow and flexible overall dimensions for the exchanger itself. The paper presents equations for: calculating the tube-side heat-transfer coefficient; calculating the shell-side heat-transfer coefficient; calculating the heat-exchanger size; calculating the tube-side pressure drop; and calculating shell-side pressure-drop.« less

  16. Hall-plot of the phase diagram for Ba(Fe1-xCox)2As2

    NASA Astrophysics Data System (ADS)

    Iida, Kazumasa; Grinenko, Vadim; Kurth, Fritz; Ichinose, Ataru; Tsukada, Ichiro; Ahrens, Eike; Pukenas, Aurimas; Chekhonin, Paul; Skrotzki, Werner; Teresiak, Angelika; Hühne, Ruben; Aswartham, Saicharan; Wurmehl, Sabine; Mönch, Ingolf; Erbe, Manuela; Hänisch, Jens; Holzapfel, Bernhard; Drechsler, Stefan-Ludwig; Efremov, Dmitri V.

    2016-06-01

    The Hall effect is a powerful tool for investigating carrier type and density. For single-band materials, the Hall coefficient is traditionally expressed simply by , where e is the charge of the carrier, and n is the concentration. However, it is well known that in the critical region near a quantum phase transition, as it was demonstrated for cuprates and heavy fermions, the Hall coefficient exhibits strong temperature and doping dependencies, which can not be described by such a simple expression, and the interpretation of the Hall coefficient for Fe-based superconductors is also problematic. Here, we investigate thin films of Ba(Fe1-xCox)2As2 with compressive and tensile in-plane strain in a wide range of Co doping. Such in-plane strain changes the band structure of the compounds, resulting in various shifts of the whole phase diagram as a function of Co doping. We show that the resultant phase diagrams for different strain states can be mapped onto a single phase diagram with the Hall number. This universal plot is attributed to the critical fluctuations in multiband systems near the antiferromagnetic transition, which may suggest a direct link between magnetic and superconducting properties in the BaFe2As2 system.

  17. [Design and validation of a satisfaction survey with pharmaceutical care received in hospital pharmacyconsultation].

    PubMed

    Monje-Agudo, Patricia; Borrego-Izquierdo, Yolanda; Robustillo-Cortés, Ma de Las Aguas; Jiménez-Galán, Rocio; Almeida-González, Carmen V; Morillo-Verdugo, Ramón A

    2015-05-01

    To design and to validate a questionnaire to assess satisfaction with pharmaceutical care (PC) received at the hospital pharmacy. Multicentric study in five andalusian hospital in January 2013. A bibliography search was performed in PUBMED; MESH term; pharmaceutical services, patients satisfaction and questionnaire. Next, the questionnaire was produced by Delphi methodology with ten items and with the following variables; demographics, socials, pharrmacologicals and clinics which the patient was asked for the consequences of the PC in his treatment and illness and for the acceptance with the received service. The patient could answer between one= very insufficient and five= excellent. Before the validation phase questionnaire, a pilot phase was carried out. Descriptive analysis, Cronbach's alpha coefficient and intraclass correlation coefficient (ICC) were performed in both phases. Data analysis was conducted using the SPSS statistical software package release 20.0. In the pilot phase were included 21 questionnaires and 154 of them in validation phase (response index of 100%). In the last phase, 62% (N=96) of patients were men. More than 50% of patients answered "excelent" in all items of questionnaire in both phases. The Cronbach's alpha coefficient and ICC were 0.921 and 0.915 (95%IC: 0.847-0.961) and 0.916 and 0,910 (95%IC: 0.886-0.931) in pilot and validation phases, respectively. A high reliability instrument was designed and validated to evaluate the patient satisfaction with PC received at hospital pharmacy. Copyright AULA MEDICA EDICIONES 2014. Published by AULA MEDICA. All rights reserved.

  18. Test results of a pumped two-phase mounting plate with ammonia. [designed for spacecraft thermal control

    NASA Technical Reports Server (NTRS)

    Swanson, T. D.; Mccabe, M. E., Jr.; Grote, M. G.

    1987-01-01

    The design, fabrication, and testing of full-scale prototype units of a two-phase mounting plate (TPMP), which will be used in a two-phase ammonia-based thermal control system for a large spacecraft, are described. The mounting plate uses an evaporator design in which liquid is mechanically pumped through porous feed tubes within the plate. The prototype TPMPs were tested with ammonia at heat loads over 3000 W (3.2 W/sq cm) and local heat fluxes of up to 4 W/sq cm. Calculated total heat transfer coefficients from these tests were between 0.8 and 1.0 W/sq cm per C. This represents a better than twenty-fold improvement over comparable single-phase heat transfer coefficients. Design diagrams are included.

  19. Applicability of empirical data currently used in predicting solid propellant exhaust plumes

    NASA Technical Reports Server (NTRS)

    Tevepaugh, J. A.; Smith, S. D.; Penny, M. M.; Greenwood, T.; Roberts, B. B.

    1977-01-01

    Theoretical and experimental approaches to exhaust plume analysis are compared. A two-phase model is extended to include treatment of reacting gas chemistry, and thermodynamical modeling of the gaseous phase of the flow field is considered. The applicability of empirical data currently available to define particle drag coefficients, heat transfer coefficients, mean particle size, and particle size distributions is investigated. Experimental and analytical comparisons are presented for subscale solid rocket motors operating at three altitudes with attention to pitot total pressure and stagnation point heating rate measurements. The mathematical treatment input requirements are explained. The two-phase flow field solution adequately predicts gasdynamic properties in the inviscid portion of two-phase exhaust plumes. It is found that prediction of exhaust plume gas pressures requires an adequate model of flow field dynamics.

  20. Steam tables for pure water as an ActiveX component in Visual Basic 6.0

    NASA Astrophysics Data System (ADS)

    Verma, Mahendra P.

    2003-11-01

    The IAPWS-95 formulation for the thermodynamic properties of pure water was implemented as an ActiveX component ( SteamTables) in Visual Basic 6.0. For input parameters as temperature ( T=190-2000 K) and pressure ( P=3.23×10 -8-10,000 MPa) the program SteamTables calculates the following properties: volume ( V), density ( D), compressibility factor ( Z0), internal energy ( U), enthalpy ( H), Gibbs free energy ( G), Helmholtz free energy ( A), entropy ( S), heat capacity at constant pressure ( Cp), heat capacity at constant volume ( Cv), coefficient of thermal expansion ( CTE), isothermal compressibility ( Ziso), velocity of sound ( VelS), partial derivative of P with T at constant V (d Pd T), partial derivative of T with V at constant P (d Td V), partial derivative of V with P at constant T (d Vd P), Joule-Thomson coefficient ( JTC), isothermal throttling coefficient ( IJTC), viscosity ( Vis), thermal conductivity ( ThrmCond), surface tension ( SurfTen), Prandtl number ( PrdNum) and dielectric constant ( DielCons) for the liquid and vapor phases of pure water. It also calculates T as a function of P (or P as a function of T) along the sublimation, saturation and critical isochor curves, depending on the values of P (or T). The SteamTables can be incorporated in a program in any computer language, which supports object link embedding (OLE) in the Windows environment. An application of SteamTables is illustrated in a program in Visual Basic 6.0 to tabulate the values of the thermodynamic properties of water and vapor. Similarly, four functions, Temperature(Press), Pressure(Temp), State(Temp, Press) and WtrStmTbls(Temp, Press, Nphs, Nprop), where Temp, Press, Nphs and Nprop are temperature, pressure, phase number and property number, respectively, are written in Visual Basic for Applications (VBA) to use the SteamTables in a workbook in MS-Excel.

  1. Temperature and emissivity measurements at the sapphire single crystal fiber growth process

    NASA Astrophysics Data System (ADS)

    Bufetova, G. A.; Rusanov, S. Ya.; Seregin, V. F.; Pyrkov, Yu. N.; Tsvetkov, V. B.

    2017-12-01

    We present a new method for evaluation the absorption coefficient of the crystal melt around the phase transition zone for the spectral range of semitransparency. The emissivity distribution across the crystallization front of the sapphire crystal fiber was measured at the quasi-stationary laser heated pedestal growth (LHPG) process (Fejer et al., 1984; Feigelson, 1986) and the data for solid state, melt and phase transition zone (melt-solid interface) were obtained. The sapphire melt absorption coefficient was estimated to be 14 ± 2 cm-1 in the spectral range 1-1.4 μm around the melt point. It is consistent with data, obtained by different other methods. This method can be applied to determine the absorption coefficient for other materials.

  2. Phase-resolved reflectance spectroscopy on layered turbid media

    NASA Astrophysics Data System (ADS)

    Hielscher, Andreas H.; Liu, Hanli; Chance, Britton; Tittel, Frank K.; Jacques, Steven L.

    1995-05-01

    In this study, we investigate the influence of layered tissue structures on the phase-resolved reflectance. As a particular example, we consider the affect of the skin, skull, and meninges on noninvasive blood oxygenation determination of the brain. In this case, it's important to know how accurate one can measure the absorption coefficient of the brain through the enclosing layers of different tissues. Experiments were performed on layered gelatin tissue phantoms and the results compared to diffusion theory. It is shown that when a high absorbing medium is placed on top of a low absorbing medium, the absorption coefficient of the lower layer is accessible. In the inverse case, where a low absorbing medium is placed on top of a high absorbing medium, the absorption coefficient of the underlying medium can only be determined if the differences in the absorption coefficient are small, or the top layer is very thin. Investigations on almost absorption and scattering free layers, like the cerebral fluid filled arachnoid, reveal that the determination of the absorption coefficient is barely affected by these kinds of structures.

  3. Intervention criterion and control research for active front steering with consideration of road adhesion

    NASA Astrophysics Data System (ADS)

    Wu, Xiaojian; Zhou, Bing; Wen, Guilin; Long, Lefei; Cui, Qingjia

    2018-04-01

    A multi-objective active front steering (AFS) control system considering the road adhesion constraint on vehicle stability is developed using the sliding mode control (SMC) method. First, an identification function combined with the relationship between the yaw rate and the steering angle is developed to determine whether the tyre state is linear or nonlinear. On this basis, an intervention criterion for the AFS system is proposed to improve vehicle handling and stability in emergent conditions. A sideslip angle stability domain enveloped by the upper, lower, left, and right boundaries, as well as the constraint of road adhesion coefficient, is constructed based on the ? phase-plane method. A dynamic weighting coefficient to coordinate the control of yaw rate and sideslip angle, and a control strategy that considers changing control objectives based on the desired yaw rate, the desired sideslip angle, and their proportional weights, are proposed for the SMC controller. Because road adhesion has a significant effect on vehicle stability and to meet the control algorithm's requirement of real-time access to vehicle states, a unscented Kalman filter-based state observer is proposed to estimate the adhesion coefficient and the required states. Finally, simulations are performed using high and low road adhesion conditions in a Matlab/Simulink environment, and the results show that the proposed AFS control system promptly intervenes according to the intervention criterion, effectively improving vehicle handling and stability.

  4. Measurement of phase function of aerosol at different altitudes by CCD Lidar

    NASA Astrophysics Data System (ADS)

    Sun, Peiyu; Yuan, Ke'e.; Yang, Jie; Hu, Shunxing

    2018-02-01

    The aerosols near the ground are closely related to human health and climate change, the study on which has important significance. As we all know, the aerosol is inhomogeneous at different altitudes, of which the phase function is also different. In order to simplify the retrieval algorithm, it is usually assumed that the aerosol is uniform at different altitudes, which will bring measurement error. In this work, an experimental approach is demonstrated to measure the scattering phase function of atmospheric aerosol particles at different heights by CCD lidar system, which could solve the problem of the traditional CCD lidar system in assumption of phase function. The phase functions obtained by the new experimental approach are used to retrieve the aerosol extinction coefficient profiles. By comparison of the aerosol extinction coefficient retrieved by Mie-scattering aerosol lidar and CCD lidar at night, the reliability of new experimental approach is verified.

  5. Energy Efficient Engine exhaust mixer model technology report addendum; phase 3 test program

    NASA Technical Reports Server (NTRS)

    Larkin, M. J.; Blatt, J. R.

    1984-01-01

    The Phase 3 exhaust mixer test program was conducted to explore the trends established during previous Phases 1 and 2. Combinations of mixer design parameters were tested. Phase 3 testing showed that the best performance achievable within tailpipe length and diameter constraints is 2.55 percent better than an optimized separate flow base line. A reduced penetration design achieved about the same overall performance level at a substantially lower level of excess pressure loss but with a small reduction in mixing. To improve reliability of the data, the hot and cold flow thrust coefficient analysis used in Phases 1 and 2 was augmented by calculating percent mixing from traverse data. Relative change in percent mixing between configurations was determined from thrust and flow coefficient increments. The calculation procedure developed was found to be a useful tool in assessing mixer performance. Detailed flow field data were obtained to facilitate calibration of computer codes.

  6. High-reflectivity phase conjugation using Brillouin preamplification.

    PubMed

    Ridley, K D; Scott, A M

    1990-07-15

    We describe experiments in which a weak laser pulse is phase conjugated by using a high-gain Brillouin amplifier in front of a stimulated Brillouin scattering phase-conjugate mirror. We observe phase conjugation with signal energies as low as 3 x 10(-13) J and with a maximum reflection coefficient of 2 x 10(8).

  7. Passive sampling methods for contaminated sediments: State of the science for organic contaminants

    PubMed Central

    Lydy, Michael J; Landrum, Peter F; Oen, Amy MP; Allinson, Mayumi; Smedes, Foppe; Harwood, Amanda D; Li, Huizhen; Maruya, Keith A; Liu, Jingfu

    2014-01-01

    This manuscript surveys the literature on passive sampler methods (PSMs) used in contaminated sediments to assess the chemical activity of organic contaminants. The chemical activity in turn dictates the reactivity and bioavailability of contaminants in sediment. Approaches to measure specific binding of compounds to sediment components, for example, amorphous carbon or specific types of reduced carbon, and the associated partition coefficients are difficult to determine, particularly for native sediment. Thus, the development of PSMs that represent the chemical activity of complex compound–sediment interactions, expressed as the freely dissolved contaminant concentration in porewater (Cfree), offer a better proxy for endpoints of concern, such as reactivity, bioaccumulation, and toxicity. Passive sampling methods have estimated Cfree using both kinetic and equilibrium operating modes and used various polymers as the sorbing phase, for example, polydimethylsiloxane, polyethylene, and polyoxymethylene in various configurations, such as sheets, coated fibers, or vials containing thin films. These PSMs have been applied in laboratory exposures and field deployments covering a variety of spatial and temporal scales. A wide range of calibration conditions exist in the literature to estimate Cfree, but consensus values have not been established. The most critical criteria are the partition coefficient between water and the polymer phase and the equilibrium status of the sampler. In addition, the PSM must not appreciably deplete Cfree in the porewater. Some of the future challenges include establishing a standard approach for PSM measurements, correcting for nonequilibrium conditions, establishing guidance for selection and implementation of PSMs, and translating and applying data collected by PSMs. Integr Environ Assess Manag 2014;10:167–178. © 2014 The Authors. Integrated Environmental Assessment and Management published by Wiley Periodicals, Inc. on behalf of SETAC. PMID:24307344

  8. ORGANIC-HIGH IONIC STRENGTH AQUEOUS SOLVENT SYSTEMS FOR SPIRAL COUNTER-CURRENT CHROMATOGRAPHY: GRAPHIC OPTIMIZATION OF PARTITION COEFFICIENT

    PubMed Central

    Zeng, Yun; Liu, Gang; Ma, Ying; Chen, Xiaoyuan; Ito, Yoichiro

    2012-01-01

    A new series of organic-high ionic strength aqueous two-phase solvents systems was designed for separation of highly polar compounds by spiral high-speed counter-current chromatography. A total of 21 solvent systems composed of 1-butanol-ethanol-saturated ammonium sulfate-water at various volume ratios are arranged according to an increasing order of polarity. Selection of the two-phase solvent system for a single compound or a multiple sample mixture can be achieved by two steps of partition coefficient measurements using a graphic method. The capability of the method is demonstrated by optimization of partition coefficient for seven highly polar samples including tartrazine (K=0.77), tryptophan (K=1.00), methyl green (K= 0.93), tyrosine (0.81), metanephrine (K=0.89), tyramine (K=0.98), and normetanephrine (K=0.96). Three sulfonic acid components in D&C Green No. 8 were successfully separated by HSCCC using the graphic selection of the two-phase solvent system. PMID:23467197

  9. In situ Studies of Phase Evolution in (Pr 1-x Nd x) 2 NiO 4 Electrodes with Various Interlayer Chemistries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dogdibegovic, Emir; Alabri, Nawf Saif; Wright, Christopher J.

    The interest in Pr2NiO4 (PNO) electrode stems from the necessity to develop active and stable oxygen electrodes (1-6) for solid oxide fuel cells (SOFCs) (7-9). PNO is known for its highly active nature (7,8,10), originating from its superior oxygen ion diffusion, surface exchange coefficient (2,7,9-11) and structural flexibility over a wide temperature region (from 500 to 900oC) (3,12). PNO electrode, however, does undergo structural evolution to form a higher order phase (Pr3Ni2O7) and Pr6O11 (PrOx) (8). The structural change has been a major concern because it possibly links with the performance degradation over long-term operation (7,8) Conventional x-ray diffraction (XRD)more » has been extensively used to investigate the structural evolution in nickelates in the form of powders or planar electrodes (8,10). This method has two major limitations due to its low flux and low resolution: (1) it might overlook the presence of additional phases in the system, which is especially true for praseodymium nickelates where XRD diffraction patterns of higher order phase(s) (e.g. Pr3Ni2O7) may overlap with the parent PNO phase, making quantification challenging (8); and (2) the quantification of phase evolution in electrochemically operated PNO electrode may show major structural change with almost 100% of the parent phase transition from the conventional XRD analysis, while the transmission electron microscopy (TEM) studies clearly show the regions of preserved PNO phase (7).« less

  10. In situ Studies of Phase Evolution in (Pr1-xNdx)2NiO4 Electrodes with Various Interlayer Chemistries

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dogdibegovic, Emir; Alabri, Nawf S.; Wright, Christopher J.

    2017-07-24

    The interest in Pr2NiO4 (PNO) electrode stems from the necessity to develop active and stable oxygen electrodes (1-6) for solid oxide fuel cells (SOFCs) (7-9). PNO is known for its highly active nature (7,8,10), originating from its superior oxygen ion diffusion, surface exchange coefficient (2,7,9-11) and structural flexibility over a wide temperature region (from 500 to 900oC) (3,12). PNO electrode, however, does undergo structural evolution to form a higher order phase (Pr3Ni2O7) and Pr6O11 (PrOx) (8). The structural change has been a major concern because it possibly links with the performance degradation over long-term operation (7,8) Conventional x-ray diffraction (XRD)more » has been extensively used to investigate the structural evolution in nickelates in the form of powders or planar electrodes (8,10). This method has two major limitations due to its low flux and low resolution: (1) it might overlook the presence of additional phases in the system, which is especially true for praseodymium nickelates where XRD diffraction patterns of higher order phase(s) (e.g. Pr3Ni2O7) may overlap with the parent PNO phase, making quantification challenging (8); and (2) the quantification of phase evolution in electrochemically operated PNO electrode may show major structural change with almost 100% of the parent phase transition from the conventional XRD analysis, while the transmission electron microscopy (TEM) studies clearly show the regions of preserved PNO phase (7).« less

  11. Column NO2-total ozone-stratospheric temperature relationships associated with the Arctic and Antarctic ozone holes

    NASA Astrophysics Data System (ADS)

    Aheyeva, Viktoryia; Gruzdev, Aleksandr; Grishaev, Mikhail

    Data of ground-based measurements of NO2 column contents are analyzed to study winter-spring NO2 anomalies associated with negative anomalies in column ozone and stratospheric temperature. Episodes of significant decrease in column NO2 contents in the winter-spring period of 2011 in the northern hemisphere (NH) were detected at European and Siberian stations of Zvenigorod (55.7°N, Moscow Region) and Tomsk (56.5°N, West Siberia) in the middle latitudes, Harestua (60.2°N), Sodankyla (67.4°N, both in North Europe), and Zhigansk (66.8°N, East Siberia) in the high latitudes, and at the Arctic station of Scoresbysund (70.5°N, Greenland). All the stations, except Tomsk, are a part of the Network of the Detection of Atmospheric Composition Change (NDACC), and the data are accesses at http://ndacc.org. The decrease in NO2 is generally accompanied by total ozone and stratospheric temperature decrease and is shown to be caused by the transport of stratospheric air from the region of the ozone hole observed that season in the Arctic. Overpass total ozone data from Giovanni service and radiosonde data were used for the analysis. Although negative NO2 anomalies due to the transport from the Arctic were also observed in some other years, the anomalies in 2011 reached record magnitudes. A significant positive correlation has been found between variations in NO2 and ozone columns as well as NO2 column and stratospheric temperature during the winter-spring period of 2011, whereas the correlation is much weaker in years without Arctic ozone depletion. The correlation becomes even stronger if only episodes with significant NO2 decrease are considered. For example the correlation coefficients between NO2 and ozone columns deviations are about 0.9 for Zvenigorod and Scoresbysund. Correlation coefficients between variations in column NO2 and total ozone and stratospheric temperature as well as coefficients of regression of NO2 on ozone and temperature in the winter-spring period of 2011 for the Siberian stations are less than those for European stations. For comparison analysis, data of column NO2, total ozone and stratospheric temperature at the southern hemisphere (SH) stations of Dumont D’Urville (66.7°S, the Antarctic), Macquarie Island (54.5°S) and Kerguelen Island (49.3°S) (all stations are NDACC stations) were used. Correlation and regression coefficients between variations in column NO2 and total ozone as well as in column NO2 and stratospheric temperature for the winter-spring periods at the SH stations depend on the phase of the quasi-biennial oscillation (QBO) in the 30 hPa equatorial wind velocity. The correlation coefficients and the coefficients of regression of NO2 on ozone and temperature for the west QBO phase are large compared to those for the east phase. The 2011 Arctic ozone hole was observed during the west phase of the 30 hPa QBO. The calculated correlation coefficients at the NH stations for the winter-spring period of 2011 associated with the Arctic ozone hole are close to similar coefficients at the SH stations in winter-spring periods for the west QBO phase. The regression coefficients at the NH stations are less than those at the SH stations for the west QBO phase but greater than similar coefficients for the east phase. We can conclude that physico-chemical processes specific for ozone hole conditions cause spatial correlation between distribution of stratospheric NO2 and distributions of total ozone and temperature in polar and adjacent regions, which is generally stronger for stronger ozone deficit in a polar region. This results in significant time correlation between NO2, ozone and temperature at observation sites due to transport processes.

  12. [Phase transfer catalyzed bioconversion of penicillin G to 6-APA by immobilized penicillin acylase in recyclable aqueous two-phase systems with light/pH sensitive copolymers].

    PubMed

    Jin, Ke-ming; Cao, Xue-jun; Su, Jin; Ma, Li; Zhuang, Ying-ping; Chu, Ju; Zhang, Si-liang

    2008-03-01

    Immobilized penicillin acylase was used for bioconversion of penicillin PG into 6-APA in aqueous two-phase systems consisting of a light-sensitive polymer PNBC and a pH-sensitive polymer PADB. Partition coefficients of 6-APA was found to be about 5.78 in the presence of 1% NaCl. Enzyme kinetics showed that the reaction reached equilibrium at roughly 7 h. The 6-APA mole yields were 85.3% (pH 7.8, 20 degrees C), with about 20% increment as compared with the reaction of single aqueous phase buffer. The partition coefficient of PG (Na) varied scarcely, while that of the product, 6-APA and phenylacetic acid (PA) significantly varied due to Donnan effect of the phase systems and hydrophobicity of the products. The variation of the partition coefficients of the products also affected the bioconversion yield of the products. In the aqueous two-phase systems, the substrate, PG, the products of 6-APA and PA were biased in the top phase, while immobilized penicillin acylase at completely partitioned at the bottom. The substrate and PG entered the bottom phase, where it was catalyzed into 6-APA and PA and entered the top phase. Inhibition of the substrate and products was removed to result in improvement of the product yield, and the immobilized enzyme showed higher efficiency than the immobilized cells and occupied smaller volume. Compared with the free enzyme, immobilized enzyme had greater stability, longer life-time, and was completely partitioned in the bottom phase and recycle. Bioconversion in two-phase systems using immobilized penicillin acylase showed outstanding advantage. The light-sensitive copolymer forming aqueous two-phase systems could be recovered by laser radiation at 488 nm or filtered 450 nm light, while pH-sensitive polymer PADB could be recovered at the isoelectric point (pH 4.1). The recovery of the two copolymers was between 95% and 99%.

  13. A parametric analysis of waves propagating in a porous solid saturated by a three-phase fluid.

    PubMed

    Santos, Juan E; Savioli, Gabriela B

    2015-11-01

    This paper presents an analysis of a model for the propagation of waves in a poroelastic solid saturated by a three-phase viscous, compressible fluid. The constitutive relations and the equations of motion are stated first. Then a plane wave analysis determines the phase velocities and attenuation coefficients of the four compressional waves and one shear wave that propagate in this type of medium. A procedure to compute the elastic constants in the constitutive relations is defined next. Assuming the knowledge of the shear modulus of the dry matrix, the other elastic constants in the stress-strain relations are determined by employing ideal gedanken experiments generalizing those of Biot's theory for single-phase fluids. These experiments yield expressions for the elastic constants in terms of the properties of the individual solid and fluids phases. Finally the phase velocities and attenuation coefficients of all waves are computed for a sample of Berea sandstone saturated by oil, gas, and water.

  14. Investigation of transport properties of FeTe compound

    NASA Astrophysics Data System (ADS)

    Lodhi, Pavitra Devi; Solanki, Neha; Choudhary, K. K.; Kaurav, Netram

    2018-05-01

    Transport properties of FeTe parent compound has been investigated by measurements of electrical resistivity, magnetic susceptibility and Seebeck coefficient. The sample was synthesized through a standard solid state reaction route via vacuum encapsulation and characterized by x-ray diffraction, which indicated a tetragonal phase with space group P4/nmm. The parent FeTe compound does not exhibit superconductivity but shows an anomaly in the resistivity measurement at around 67 K, which corresponds to a structural phase transition along with in the vicinity of a magnetic phase transition. In the low temperature regime, Seebeck coefficient, S(T), exhibited an anomalous dip feature and negative throughout the temperature range, indicating electron-like charge carrier conduction mechanism.

  15. A theory of the inverse magnetoelectric effect in layered magnetostrictive-piezoelectric structures

    NASA Astrophysics Data System (ADS)

    Filippov, D. A.; Radchenko, G. S.; Firsova, T. O.; Galkina, T. A.

    2017-05-01

    A theory of the inverse magnetoelectric effect in layered structures has been presented. The theory is based on solving the equations of elastodynamics and electrostatics separately for the magnetostrictive and piezoelectric phases, taking into account the conditions at the interface between the phases. Expressions for the coefficient of inverse magnetoelectric conversion through the parameters characterizing the magnetostrictive and piezoelectric phases have been obtained. Theoretical dependences of the inverse magnetoelectric conversion coefficient on the frequency of the alternating-current electric field for the three-layer PZT-Ni-PZT structure and the two-layer terfenol- D-PZT structure have been calculated. The results of the calculations are in good agreement with the experimental data.

  16. Fluid transport in partially filled porous sol-gel silica glass

    NASA Astrophysics Data System (ADS)

    D'orazio, Franco; Bhattacharja, Sankar; Halperin, William P.; Gerhardt, Rosario

    1990-10-01

    Measurements of low-frequency ac electrical conductivity of a porous glass filled with different amounts of a saline solution are compared with the self-diffusion coefficient of water measured in the same sample, reported previously [F. D'Orazio et al., Phys. Rev. Lett. 63, 43 (1989)]. The two transport parameters are consistently related through the Einstein relation under saturation conditions. A more complex picture is revealed for the unsaturated sample, since the presence of a vapor phase enhances the self-diffusion coefficient. Conductivity experiments allow an independent assessment of the contribution to self-diffusion from the liquid phase. However, a comparison between the two experiments indicates that the role of the vapor phase is not well understood.

  17. Spiraling elliptic Laguerre-Gaussian soliton in isotropic nonlocal competing cubic-quintic nonlinear media

    NASA Astrophysics Data System (ADS)

    Wang, Qing; Li, JingZhen; Xie, WeiXin

    2018-06-01

    This paper introduce a kind of spiraling elliptic Laguerre-Gaussian (SELG) soliton which has complicated structures in its profile and phase, and find that it can be formed in nonlocal cubic, quantic and competing cubic-quintic nonlinear media, respectively. The different-order SELG solitons with the same ellipticity have the same rotation period, cross-term phase coefficient, critical power and different critical orbital angular momentums (OAM). However, with the increase of ellipticity, the rotation period, cross-term phase coefficient, critical power and OAM are all increased. In particular, there are bistable SELG solitons stemmed by the competing effect between self-focusing cubic and self-defocusing quintic nonlinearities.

  18. A combination strategy for extraction and isolation of multi-component natural products by systematic two-phase solvent extraction-(13)C nuclear magnetic resonance pattern recognition and following conical counter-current chromatography separation: Podophyllotoxins and flavonoids from Dysosma versipellis (Hance) as examples.

    PubMed

    Yang, Zhi; Wu, Youqian; Wu, Shihua

    2016-01-29

    Despite of substantial developments of extraction and separation techniques, isolation of natural products from natural resources is still a challenging task. In this work, an efficient strategy for extraction and isolation of multi-component natural products has been successfully developed by combination of systematic two-phase liquid-liquid extraction-(13)C NMR pattern recognition and following conical counter-current chromatography separation. A small-scale crude sample was first distributed into 9 systematic hexane-ethyl acetate-methanol-water (HEMWat) two-phase solvent systems for determination of the optimum extraction solvents and partition coefficients of the prominent components. Then, the optimized solvent systems were used in succession to enrich the hydrophilic and lipophilic components from the large-scale crude sample. At last, the enriched components samples were further purified by a new conical counter-current chromatography (CCC). Due to the use of (13)C NMR pattern recognition, the kinds and structures of major components in the solvent extracts could be predicted. Therefore, the method could collect simultaneously the partition coefficients and the structural information of components in the selected two-phase solvents. As an example, a cytotoxic extract of podophyllotoxins and flavonoids from Dysosma versipellis (Hance) was selected. After the systematic HEMWat system solvent extraction and (13)C NMR pattern recognition analyses, the crude extract of D. versipellis was first degreased by the upper phase of HEMWat system (9:1:9:1, v/v), and then distributed in the two phases of the system of HEMWat (2:8:2:8, v/v) to obtain the hydrophilic lower phase extract and lipophilic upper phase extract, respectively. These extracts were further separated by conical CCC with the HEMWat systems (1:9:1:9 and 4:6:4:6, v/v). As results, total 17 cytotoxic compounds were isolated and identified. In general, whole results suggested that the strategy was very efficient for the systematic extraction and isolation of biological active components from the complex biomaterials. Copyright © 2016 Elsevier B.V. All rights reserved.

  19. Interference effects in phased beam tracing using exact half-space solutions.

    PubMed

    Boucher, Matthew A; Pluymers, Bert; Desmet, Wim

    2016-12-01

    Geometrical acoustics provides a correct solution to the wave equation for rectangular rooms with rigid boundaries and is an accurate approximation at high frequencies with nearly hard walls. When interference effects are important, phased geometrical acoustics is employed in order to account for phase shifts due to propagation and reflection. Error increases, however, with more absorption, complex impedance values, grazing incidence, smaller volumes and lower frequencies. Replacing the plane wave reflection coefficient with a spherical one reduces the error but results in slower convergence. Frequency-dependent stopping criteria are then applied to avoid calculating higher order reflections for frequencies that have already converged. Exact half-space solutions are used to derive two additional spherical wave reflection coefficients: (i) the Sommerfeld integral, consisting of a plane wave decomposition of a point source and (ii) a line of image sources located at complex coordinates. Phased beam tracing using exact half-space solutions agrees well with the finite element method for rectangular rooms with absorbing boundaries, at low frequencies and for rooms with different aspect ratios. Results are accurate even for long source-to-receiver distances. Finally, the crossover frequency between the plane and spherical wave reflection coefficients is discussed.

  20. Bovine serum albumin partitioning in an aqueous two-phase system: effect of pH and sodium chloride concentration.

    PubMed

    Gündüz, U; Korkmaz, K

    2000-06-23

    The partitioning of bovine serum albumin (BSA) in a polyethylene glycol 3350 (8% w/w)-dextran 37 500 (6% w/w)-0.05 M phosphate aqueous two-phase was investigated at different pHs, at varying concentrations of sodium chloride at 20 degrees C. The effect of NaCl concentration on the partition coefficient of BSA was studied for the PEG-dx systems with initial pH values of 4.2, 5.0, 7.0, 9.0, and 9.8. The NaCl concentrations in the phase systems with constant pH value were 0.06, 0.1, 0.2, 0.3, and 0.34 M. It was observed that the BSA partition coefficient decreased at concentrations smaller than 0.2 M NaCl and increased at concentrations greater than 0.2 M NaCl for all systems with initial pHs of 4.2, 5.0, 7.0, 9.0, and 9.8. It was also seen that the partition coefficient of BSA decreased as the pH of the aqueous two-phase systems increased at any NaCl salt concentration studied.

  1. Microstructural Development and Ternary Interdiffusion in Ni-Mn-Ga Alloys

    NASA Astrophysics Data System (ADS)

    Zhou, Le; Kammerer, Catherine; Giri, Anit; Cho, Kyu; Sohn, Yongho

    2015-12-01

    NiMnGa alloys functioning as either ferromagnetic shape memory alloys or magnetocaloric materials have both practical applications and fundamental research value. In this study, solid-to-solid diffusion couple experiments were carried out to investigate the phase equilibria, microstructural development, and interdiffusion behavior in Ni-Mn-Ga ternary alloys. Selected diffusion couples between pure Ni, Ni25Mn75 and four ternary off-stoichiometric NiMnGa alloys ( i.e., Ni52Mn18Ga30, Ni46Mn30Ga24, Ni52Mn30Ga18, Ni58Mn18Ga24) were assembled and annealed at 1073 K, 1123 K, and 1173 K (800 °C, 850 °C, and 900 °C) for 480, 240, and 120 hours, respectively. At these high temperatures, the β NiMnGa phase has a B2 crystal structure. The microstructure of the interdiffusion zone was examined by scanning electron microscopy and transmission electron microscopy. Concentration profiles across the interdiffusion zone were determined by electron probe micro analysis. Solubility values obtained for various phases were mostly consistent with the existing isothermal phase diagrams, but the phase boundary of the γ(Mn) + β two-phase region was slightly modified. In addition, equilibrium compositions for the γ(Ni) and α' phases at 1173 K (900 °C) were also determined for the respective two-phase region. Both austenitic and martensitic phases were found at room temperature in each diffusion couple with a clear boundary. The compositions at the interfaces corresponded close to valence electron concentration (e/a) of 7.6, but trended to lower values when Mn increased to more than 35 at. pct. Average effective interdiffusion coefficients for the β phase over different compositional ranges were determined and reported in the light of temperature-dependence. Ternary interdiffusion coefficients were also determined and examined to assess the ternary diffusional interactions among Ni, Mn, and Ga. Ni was observed to interdiffuse the fastest, followed by Mn then Ga. Interdiffusion flux of Ni also has strong influences on the interdiffusion of Mn and Ga with large and negative cross interdiffusion coefficients, tilde{D}_{MnNi}^{Ga} and tilde{D}_{GaNi}^{Mn} . The tilde{D}_{NiNi}^{Ga} and tilde{D}_{MnMn}^{Ga} ternary interdiffusion coefficients exhibited minimum values near 52 at. pct Ni concentration.

  2. High-resolution correlation

    NASA Astrophysics Data System (ADS)

    Nelson, D. J.

    2007-09-01

    In the basic correlation process a sequence of time-lag-indexed correlation coefficients are computed as the inner or dot product of segments of two signals. The time-lag(s) for which the magnitude of the correlation coefficient sequence is maximized is the estimated relative time delay of the two signals. For discrete sampled signals, the delay estimated in this manner is quantized with the same relative accuracy as the clock used in sampling the signals. In addition, the correlation coefficients are real if the input signals are real. There have been many methods proposed to estimate signal delay to more accuracy than the sample interval of the digitizer clock, with some success. These methods include interpolation of the correlation coefficients, estimation of the signal delay from the group delay function, and beam forming techniques, such as the MUSIC algorithm. For spectral estimation, techniques based on phase differentiation have been popular, but these techniques have apparently not been applied to the correlation problem . We propose a phase based delay estimation method (PBDEM) based on the phase of the correlation function that provides a significant improvement of the accuracy of time delay estimation. In the process, the standard correlation function is first calculated. A time lag error function is then calculated from the correlation phase and is used to interpolate the correlation function. The signal delay is shown to be accurately estimated as the zero crossing of the correlation phase near the index of the peak correlation magnitude. This process is nearly as fast as the conventional correlation function on which it is based. For real valued signals, a simple modification is provided, which results in the same correlation accuracy as is obtained for complex valued signals.

  3. Insertion and self-diffusion of a monotopic protein, the Aquifex aeolicus sulfide quinone reductase, in supported lipid bilayers.

    PubMed

    Harb, Frédéric; Prunetti, Laurence; Giudici-Orticoni, Marie-Thérèse; Guiral, Marianne; Tinland, Bernard

    2015-10-01

    Monotopic proteins constitute a class of membrane proteins that bind tightly to cell membranes, but do not span them. We present a FRAPP (Fluorescence Recovery After Patterned Photobleaching) study of the dynamics of a bacterial monotopic protein, SQR (sulfide quinone oxidoreductase) from the thermophilic bacteria Aquifex aeolicus, inserted into two different types of lipid bilayers (EggPC: L-α-phosphatidylcholine (Egg, Chicken) and DMPC: 1,2-dimyristoyl-sn-glycero-3-phosphocholine) supported on two different types of support (mica or glass). It sheds light on the behavior of a monotopic protein inside the bilayer. The insertion of SQR is more efficient when the bilayer is in the fluid phase than in the gel phase. We observed diffusion of the protein, with no immobile fraction, and deduced from the diffusion coefficient measurements that the resulting inserted object is the same whatever the incubation conditions, i.e. homogeneous in terms of oligomerization state. As expected, the diffusion coefficient of the SQR is smaller in the gel phase than in the fluid phase. In the supported lipid bilayer, the diffusion coefficient of the SQR is smaller than the diffusion coefficient of phospholipids in both gel and fluid phase. SQR shows a diffusion behavior different from the transmembrane protein α-hemolysin, and consistent with its monotopic character. Preliminary experiments in the presence of the substrate of SQR, DecylUbiquinone, an analogue of quinone, component of transmembrane electrons transport systems of eukaryotic and prokaryotic organisms, have been carried out. Finally, we studied the behavior of SQR, in terms of insertion and diffusion, in bilayers formed with lipids from Aquifex aeolicus. All the conclusions that we have found in the biomimetic systems applied to the biological system.

  4. n-Alcohol/Water Partition Coefficients for Decachlorobiphenyl (PCB 209)

    EPA Science Inventory

    Measurements of n-octanol/water partition coefficients (Kow) for highly hydrophobic chemicals are extremely difficult and are rarely made, in part due to the large volumes of water typically needed to quantify these compounds in the aqueous phase. An extrapolation approach using ...

  5. METHOD FOR MEASURING AIR-IMMISCIBLE LIQUID PARTITION COEFFICIENTS

    EPA Science Inventory

    The principal objective of this work was to measure nonaqueous phase liquid-air partition coefficients for various gas tracer compounds. Known amounts of trichloroethene (TCE) and tracer, as neat compounds, were introduced into glass vials and allowed to equilibrate. The TCE and ...

  6. Partial differential equation-based localization of a monopole source from a circular array.

    PubMed

    Ando, Shigeru; Nara, Takaaki; Levy, Tsukassa

    2013-10-01

    Wave source localization from a sensor array has long been the most active research topics in both theory and application. In this paper, an explicit and time-domain inversion method for the direction and distance of a monopole source from a circular array is proposed. The approach is based on a mathematical technique, the weighted integral method, for signal/source parameter estimation. It begins with an exact form of the source-constraint partial differential equation that describes the unilateral propagation of wide-band waves from a single source, and leads to exact algebraic equations that include circular Fourier coefficients (phase mode measurements) as their coefficients. From them, nearly closed-form, single-shot and multishot algorithms are obtained that is suitable for use with band-pass/differential filter banks. Numerical evaluation and several experimental results obtained using a 16-element circular microphone array are presented to verify the validity of the proposed method.

  7. Magnetoelectric Interactions in Lead-Based and Lead-Free Composites.

    PubMed

    Bichurin, Mirza; Petrov, Vladimir; Zakharov, Anatoly; Kovalenko, Denis; Yang, Su Chul; Maurya, Deepam; Bedekar, Vishwas; Priya, Shashank

    2011-04-06

    Magnetoelectric (ME) composites that simultaneously exhibit ferroelectricity and ferromagnetism have recently gained significant attention as evident by the increasing number of publications. These research activities are direct results of the fact that multiferroic magnetoelectrics offer significant technological promise for multiple devices. Appropriate choice of phases with co-firing capability, magnetostriction and piezoelectric coefficient, such as Ni-PZT and NZFO-PZT, has resulted in fabrication of prototype components that promise transition. In this manuscript, we report the properties of Ni-PZT and NZFO-PZT composites in terms of ME voltage coefficients as a function of frequency and magnetic DC bias. In order to overcome the problem of toxicity of lead, we have conducted experiments with Pb-free piezoelectric compositions. Results are presented on the magnetoelectric performance of Ni-NKN, Ni-NBTBT and NZFO-NKN, NZFO-NBTBT systems illustrating their importance as an environmentally friendly alternative.

  8. Magnetoelectric Interactions in Lead-Based and Lead-Free Composites

    PubMed Central

    Bichurin, Mirza; Petrov, Vladimir; Zakharov, Anatoly; Kovalenko, Denis; Yang, Su Chul; Maurya, Deepam; Bedekar, Vishwas; Priya, Shashank

    2011-01-01

    Magnetoelectric (ME) composites that simultaneously exhibit ferroelectricity and ferromagnetism have recently gained significant attention as evident by the increasing number of publications. These research activities are direct results of the fact that multiferroic magnetoelectrics offer significant technological promise for multiple devices. Appropriate choice of phases with co-firing capability, magnetostriction and piezoelectric coefficient, such as Ni-PZT and NZFO-PZT, has resulted in fabrication of prototype components that promise transition. In this manuscript, we report the properties of Ni-PZT and NZFO-PZT composites in terms of ME voltage coefficients as a function of frequency and magnetic DC bias. In order to overcome the problem of toxicity of lead, we have conducted experiments with Pb-free piezoelectric compositions. Results are presented on the magnetoelectric performance of Ni-NKN, Ni-NBTBT and NZFO-NKN, NZFO-NBTBT systems illustrating their importance as an environmentally friendly alternative. PMID:28879946

  9. Sorption-induced effects of humic substances on mass transfer of organic pollutants through aqueous diffusion boundary layers: the example of water/air exchange.

    PubMed

    Ramus, Ksenia; Kopinke, Frank-Dieter; Georgi, Anett

    2012-02-21

    This study examines the effect of dissolved humic substances (DHS) on the rate of water-gas exchange of organic compounds under conditions where diffusion through the aqueous boundary layer is rate-determining. A synthetic surfactant was applied for comparison. Mass-transfer coefficients were determined from the rate of depletion of the model compounds by means of an apparatus containing a stirred aqueous solution with continuous purging of the headspace above the solution. In addition, experiments with continuous passive dosing of analytes into the water phase were conducted to simulate a system where thermodynamic activity of the chemical in the aqueous phase is identical in the presence and absence of DHS. The experimental results show that DHS and surfactants can affect water-gas exchange rates by the superposition of two mechanisms: (1) hydrodynamic effects due to surface film formation ("surface smoothing"), and (2) sorption-induced effects. Whether sorption accelerates or retards mass transfer depends on its effect on the thermodynamic activity of the pollutant in the aqueous phase. Mass transfer will be retarded if the activity (or freely dissolved concentration) of the pollutant is decreased due to sorption. If it remains unchanged (e.g., due to fast equilibration with a sediment acting as a large source phase), then DHS and surfactant micelles can act as an additional shuttle for the pollutants, enhancing the flux through the boundary layer.

  10. Corrosion resistant ceramic materials

    DOEpatents

    Kaun, Thomas D.

    1995-01-01

    Ceramic materials which exhibit stability in severely-corrosive environments having high alkali-metal activity, high sulfur/sulfide activity and/or molten halides at temperatures of 200.degree.-550.degree. C. or organic salt (including SO.sub.2 and SO.sub.2 Cl.sub.2) at temperatures of 25.degree.-200.degree. C. These sulfide ceramics form stoichiometric (single-phase) compounds with sulfides of Ca, Li, Na, K, Al, Mg, Si, Y, La, Ce, Ga, Ba, Zr and Sr and show melting-points that are sufficiently low and have excellent wettability with many metals (Fe, Ni, Mo) to easily form metal/ceramic seals. Ceramic compositions are also formulated to adequately match thermal expansion coefficient of adjacent metal components.

  11. Corrosion resistant ceramic materials

    DOEpatents

    Kaun, Thomas D.

    1996-01-01

    Ceramic materials which exhibit stability in severely-corrosive environments having high alkali-metal activity, high sulfur/sulfide activity and/or molten halides at temperatures of 200.degree.-550.degree. C. or organic salt (including SO.sub.2 and SO.sub.2 Cl.sub.2) at temperatures of 25.degree.-200.degree. C. These sulfide ceramics form stoichiometric (single-phase) compounds with sulfides of Ca, Li, Na, K, Al, Mg, Si, Y, La, Ce, Ga, Ba, Zr and Sr and show melting-points that are sufficiently low and have excellent wettability with many metals (Fe, Ni, Mo) to easily form metal/ceramic seals. Ceramic compositions are also formulated to adequately match thermal expansion coefficient of adjacent metal components.

  12. Corrosion resistant ceramic materials

    DOEpatents

    Kaun, T.D.

    1996-07-23

    Ceramic materials are disclosed which exhibit stability in severely-corrosive environments having high alkali-metal activity, high sulfur/sulfide activity and/or molten halides at temperatures of 200--550 C or organic salt (including SO{sub 2} and SO{sub 2}Cl{sub 2}) at temperatures of 25--200 C. These sulfide ceramics form stoichiometric (single-phase) compounds with sulfides of Ca, Li, Na, K, Al, Mg, Si, Y, La, Ce, Ga, Ba, Zr and Sr and show melting-points that are sufficiently low and have excellent wettability with many metals (Fe, Ni, Mo) to easily form metal/ceramic seals. Ceramic compositions are also formulated to adequately match thermal expansion coefficient of adjacent metal components. 1 fig.

  13. Measurement of aerosol optical properties by cw cavity enhanced spectroscopy

    NASA Astrophysics Data System (ADS)

    Jie, Guo; Ye, Shan-Shan; Yang, Xiao; Han, Ye-Xing; Tang, Huai-Wu; Yu, Zhi-Wei

    2016-10-01

    The CAPS (Cavity Attenuated Phase shift Spectroscopy) system, which detects the extinction coefficients within a 10 nm bandpass centered at 532 nm, comprises a green LED with center wavelength in 532nm, a resonant optical cavity (36 cm length), a Photo Multiplier Tube detector, and a lock in amplifier. The square wave modulated light from the LED passes through the optical cavity and is detected as a distorted waveform which is characterized by a phase shift with respect to the initial modulation. Extinction coefficients are determined from changes in the phase shift of the distorted waveform of the square wave modulated LED light that is transmitted through the optical cavity. The performance of the CAPS system was evaluated by using measurements of the stability and response of the system. The minima ( 0.1 Mm-1) in the Allan plots show the optimum average time ( 100s) for optimum detection performance of the CAPS system. In the paper, it illustrates that extinction coefficient was correlated with PM2.5 mass (0.91). These figures indicate that this method has the potential to become one of the most sensitive on-line analytical techniques for extinction coefficient detection. This work aims to provide an initial validation of the CAPS extinction monitor in laboratory and field environments. Our initial results presented in this paper show that the CAPS extinction monitor is capable of providing state-of-the-art performance while dramatically reducing the complexity of optical instrumentation for directly measuring the extinction coefficients.

  14. Microscopic medical image classification framework via deep learning and shearlet transform.

    PubMed

    Rezaeilouyeh, Hadi; Mollahosseini, Ali; Mahoor, Mohammad H

    2016-10-01

    Cancer is the second leading cause of death in US after cardiovascular disease. Image-based computer-aided diagnosis can assist physicians to efficiently diagnose cancers in early stages. Existing computer-aided algorithms use hand-crafted features such as wavelet coefficients, co-occurrence matrix features, and recently, histogram of shearlet coefficients for classification of cancerous tissues and cells in images. These hand-crafted features often lack generalizability since every cancerous tissue and cell has a specific texture, structure, and shape. An alternative approach is to use convolutional neural networks (CNNs) to learn the most appropriate feature abstractions directly from the data and handle the limitations of hand-crafted features. A framework for breast cancer detection and prostate Gleason grading using CNN trained on images along with the magnitude and phase of shearlet coefficients is presented. Particularly, we apply shearlet transform on images and extract the magnitude and phase of shearlet coefficients. Then we feed shearlet features along with the original images to our CNN consisting of multiple layers of convolution, max pooling, and fully connected layers. Our experiments show that using the magnitude and phase of shearlet coefficients as extra information to the network can improve the accuracy of detection and generalize better compared to the state-of-the-art methods that rely on hand-crafted features. This study expands the application of deep neural networks into the field of medical image analysis, which is a difficult domain considering the limited medical data available for such analysis.

  15. Numerical study of the influence of geometrical characteristics of a vertical helical coil on a bubbly flow

    NASA Astrophysics Data System (ADS)

    Saffari, H.; Moosavi, R.

    2014-11-01

    In this article, turbulent single-phase and two-phase (air-water) bubbly fluid flows in a vertical helical coil are analyzed by using computational fluid dynamics (CFD). The effects of the pipe diameter, coil diameter, coil pitch, Reynolds number, and void fraction on the pressure loss, friction coefficient, and flow characteristics are investigated. The Eulerian-Eulerian model is used in this work to simulate the two-phase fluid flow. Three-dimensional governing equations of continuity, momentum, and energy are solved by using the finite volume method. The k- ɛ turbulence model is used to calculate turbulence fluctuations. The SIMPLE algorithm is employed to solve the velocity and pressure fields. Due to the effect of a secondary force in helical pipes, the friction coefficient is found to be higher in helical pipes than in straight pipes. The friction coefficient increases with an increase in the curvature, pipe diameter, and coil pitch and decreases with an increase in the coil diameter and void fraction. The close correlation between the numerical results obtained in this study and the numerical and empirical results of other researchers confirm the accuracy of the applied method. For void fractions up to 0.1, the numerical results indicate that the friction coefficient increases with increasing the pipe diameter and keeping the coil pitch and diameter constant and decreases with increasing the coil diameter. Finally, with an increase in the Reynolds number, the friction coefficient decreases, while the void fraction increases.

  16. Optimization of Serine Protease Purification from Mango (Mangifera indica cv. Chokanan) Peel in Polyethylene Glycol/Dextran Aqueous Two Phase System

    PubMed Central

    Mehrnoush, Amid; Mustafa, Shuhaimi; Sarker, Md. Zaidul Islam; Yazid, Abdul Manap Mohd

    2012-01-01

    Mango peel is a good source of protease but remains an industrial waste. This study focuses on the optimization of polyethylene glycol (PEG)/dextran-based aqueous two-phase system (ATPS) to purify serine protease from mango peel. The activity of serine protease in different phase systems was studied and then the possible relationship between the purification variables, namely polyethylene glycol molecular weight (PEG, 4000–12,000 g·mol−1), tie line length (−3.42–35.27%), NaCl (−2.5–11.5%) and pH (4.5–10.5) on the enzymatic properties of purified enzyme was investigated. The most significant effect of PEG was on the efficiency of serine protease purification. Also, there was a significant increase in the partition coefficient with the addition of 4.5% of NaCl to the system. This could be due to the high hydrophobicity of serine protease compared to protein contaminates. The optimum conditions to achieve high partition coefficient (84.2) purification factor (14.37) and yield (97.3%) of serine protease were obtained in the presence of 8000 g·mol−1 of PEG, 17.2% of tie line length and 4.5% of NaCl at pH 7.5. The enzymatic properties of purified serine protease using PEG/dextran ATPS showed that the enzyme could be purified at a high purification factor and yield with easy scale-up and fast processing. PMID:22489172

  17. Optimization of serine protease purification from mango (Mangifera indica cv. Chokanan) peel in polyethylene glycol/dextran aqueous two phase system.

    PubMed

    Mehrnoush, Amid; Mustafa, Shuhaimi; Sarker, Md Zaidul Islam; Yazid, Abdul Manap Mohd

    2012-01-01

    Mango peel is a good source of protease but remains an industrial waste. This study focuses on the optimization of polyethylene glycol (PEG)/dextran-based aqueous two-phase system (ATPS) to purify serine protease from mango peel. The activity of serine protease in different phase systems was studied and then the possible relationship between the purification variables, namely polyethylene glycol molecular weight (PEG, 4000-12,000 g·mol(-1)), tie line length (-3.42-35.27%), NaCl (-2.5-11.5%) and pH (4.5-10.5) on the enzymatic properties of purified enzyme was investigated. The most significant effect of PEG was on the efficiency of serine protease purification. Also, there was a significant increase in the partition coefficient with the addition of 4.5% of NaCl to the system. This could be due to the high hydrophobicity of serine protease compared to protein contaminates. The optimum conditions to achieve high partition coefficient (84.2) purification factor (14.37) and yield (97.3%) of serine protease were obtained in the presence of 8000 g·mol(-1) of PEG, 17.2% of tie line length and 4.5% of NaCl at pH 7.5. The enzymatic properties of purified serine protease using PEG/dextran ATPS showed that the enzyme could be purified at a high purification factor and yield with easy scale-up and fast processing.

  18. Small Systems and Limitations on the Use of Chemical Thermodynamics

    NASA Astrophysics Data System (ADS)

    Tovbin, Yu. K.

    2018-01-01

    Limitations on using chemical thermodynamics to describe small systems are formulated. These limitations follow from statistical mechanics for equilibrium and nonequilibrium processes and reflect (1) differences between characteristic relaxation times in momentum, energy, and mass transfer in different aggregate states of investigated systems; (2) achievements of statistical mechanics that allow us to determine criteria for the size of smallest region in which thermodynamics can be applied and the scale of the emergence of a new phase, along with criteria for the conditions of violating a local equilibrium. Based on this analysis, the main thermodynamic results are clarified: the phase rule for distorted interfaces, the sense and area of applicability of Gibbs's concept of passive forces, and the artificiality of Kelvin's equation as a result of limitations on the thermodynamic approach to considering small bodies. The wrongness of introducing molecular parameters into thermodynamic derivations, and the activity coefficient for an activated complex into the expression for a reaction rate constant, is demonstrated.

  19. Active two-phase cooling of an IR window for a hypersonic interceptor

    NASA Astrophysics Data System (ADS)

    Burzlaff, B. H.; Chivian, Jay S.; Cotten, W. D.; Hemphill, R. B.; Huhlein, Michael A.

    1993-06-01

    A novel actively cooled window for an IR sensor on a hypersonic interceptor is envisioned which achieves an IR window with high transmittance, low emittance, and low image distortion under high aerodynamic heat flux. The cooling concept employs two-phase convective boiling of liquid ammonia. Coolant is confined to narrow, parallel channels within the window to minimize obscuration of the aperture. The high latent heat of vaporization of ammonia minimizes coolant mass-flow requirements. Low boiling temperatures at projected operating pressures promote high thermal conductivity and low emissivity in the window. The concept was tested with thermal measurements on sub-mm width coolant channels in Si. High values for heat transfer coefficient and critical heat flux were obtained. Thermal gradients within the window can be controlled by the coolant channel configuration. Design options are investigated by predicting the effect of aerodynamic heat flux on the image produced by an IR sensor with a cooled window. Ammonia-cooled IR windows will function in the anticipated aerothermal environment.

  20. [Isolation and purification of alpha-glycerophosphate oxidase in a polyethylene glycol/(NH4 )2SO4 aqueous two-phase system].

    PubMed

    Meng, Yao; Jin, Jiagui; Liu, Shuangfeng; Yang, Min; Zhang, Qinglian; Wan, Li; Tang, Kun

    2014-02-01

    Alpha-glycerophosphate oxidase (alpha-GPO) from Enterococcus casseli flavus was successfully isolated and purified by using polyethylene glycol (PEG)/(NH4)2SO4 aqueous two-phase system (ATPS). The results showed that the chosen PEG/(NH4)2SO4 ATPS could be affected by PEG molecular weight, pH, concentration of PEG and (NH4)2SO4, and inorganic salt as well as additional amount of crude enzyme. After evaluating these influencing factors, the final optimum purification strategy was formed by 16.5% (m/m) PEG2000, 13.2% (m/m) (NH4)2SO4, pH 7.5 and 30% (m/m) additive crude enzyme, respectively. The NaCl was a negative influencing factor which would lead to lower purification fold and activity recovery. These conditions eventually resulted in the activity recovery of 89% (m/m), distribution coefficient of 1.2 and purification fold of 7.0.

  1. Thermal expansion characteristics of Fe-9Cr-0.12C-0.56Mn-0.24V-1.38W-0.06Ta (wt.%) reduced activation ferritic-martensitic steel

    NASA Astrophysics Data System (ADS)

    Subramanian, Raju; Tripathy, Haraprasanna; Rai, Arun Kumar; Hajra, Raj Narayan; Saibaba, Saroja; Jayakumar, Tammana; Rajendra Kumar, Ellappan

    2015-04-01

    The lattice and bulk thermal expansion behavior of an Indian version of reduced activation ferritic-martensitic (INRAFM) steel has been quantified using high temperature X-ray diffraction and dilatometry. The lattice parameter of tempered α-ferrite phase exhibited a smooth quadratic increase with temperature, while that of γ-austenite remained fairly linear up to 1273 K. The results suggest that α-ferrite + Carbides → γ-austenite transformation occurs upon continuous heating in the temperature range, 1146 ⩽ T ⩽ 1173 K. Further, this transformation is found to be accompanied by a reduction in average atomic volume. The mean linear thermal expansion coefficients of tempered α-ferrite and γ-austenite phases are estimated to be about 1.48 × 10-5 and 2.4 × 10-5 K-1 respectively. The magnetic contribution to relative thermal dilatation (Δl/l298)mag is found to be small and negative, as compared to phonon contribution.

  2. Uptake of aromatic hydrocarbon vapors (benzene and phenanthrene) at the air-water interface of micron-size water droplets.

    PubMed

    Raja, Suresh; Valsaraj, Kalliat T

    2004-12-01

    Uptake of aromatic hydrocarbon vapors (benzene and phenanthrene) by typical micrometer-sized fog-water droplets was studied using a falling droplet reactor at temperatures between 296 and 316 K. Uptake of phenanthrene vapor greater than that predicted by bulk (air-water)-phase equilibrium was observed for diameters less than 200 microm, and this was attributed to surface adsorption. The experimental values of the droplet-vapor partition constant were used to obtain the overall mass transfer coefficient and the mass accommodation coefficient for both benzene and phenanthrene. Mass transfer of phenanthrene was dependent only on gas-phase diffusion and mass accommodation at the interface. However, for benzene, the mass transfer was limited by liquid-phase diffusion and mass accommodation. A large value of the mass accommodation coefficient, alpha = (1.4 +/- 0.4) x 10(-2) was observed for the highly surface-active (hydrophobic) phenanthrene, whereas a small alpha = (9.7 +/- 1.8) x 10(-5) was observed for the less hydrophobic benzene. Critical cluster numbers ranging from 2 for benzene to 5.7 for phenanthrene were deduced using the critical cluster nucleation theory for mass accommodation. The enthalpy of mass accommodation was more negative for phenanthrene than it was for benzene. Consequently, the temperature effect was more pronounced for phenanthrene. A linear correlation was observed for the enthalpy of accommodation with the excess enthalpy of solution. A natural organic carbon surrogate (Suwannee Fulvic acid) in the water droplet increased the uptake for phenanthrene and benzene, the effect being more marked for phenanthrene. A characteristic time constant analysis showed that uptake and droplet scavenging would compete for the fog deposition of phenanthrene, whereas deposition would be unimpeded by the uptake rate for benzene vapor. For both compounds, the characteristic atmospheric reaction times were much larger and would not impact fog deposition.

  3. Optimized face recognition algorithm using radial basis function neural networks and its practical applications.

    PubMed

    Yoo, Sung-Hoon; Oh, Sung-Kwun; Pedrycz, Witold

    2015-09-01

    In this study, we propose a hybrid method of face recognition by using face region information extracted from the detected face region. In the preprocessing part, we develop a hybrid approach based on the Active Shape Model (ASM) and the Principal Component Analysis (PCA) algorithm. At this step, we use a CCD (Charge Coupled Device) camera to acquire a facial image by using AdaBoost and then Histogram Equalization (HE) is employed to improve the quality of the image. ASM extracts the face contour and image shape to produce a personal profile. Then we use a PCA method to reduce dimensionality of face images. In the recognition part, we consider the improved Radial Basis Function Neural Networks (RBF NNs) to identify a unique pattern associated with each person. The proposed RBF NN architecture consists of three functional modules realizing the condition phase, the conclusion phase, and the inference phase completed with the help of fuzzy rules coming in the standard 'if-then' format. In the formation of the condition part of the fuzzy rules, the input space is partitioned with the use of Fuzzy C-Means (FCM) clustering. In the conclusion part of the fuzzy rules, the connections (weights) of the RBF NNs are represented by four kinds of polynomials such as constant, linear, quadratic, and reduced quadratic. The values of the coefficients are determined by running a gradient descent method. The output of the RBF NNs model is obtained by running a fuzzy inference method. The essential design parameters of the network (including learning rate, momentum coefficient and fuzzification coefficient used by the FCM) are optimized by means of Differential Evolution (DE). The proposed P-RBF NNs (Polynomial based RBF NNs) are applied to facial recognition and its performance is quantified from the viewpoint of the output performance and recognition rate. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. A New Experiment for Investigating Evaporation and Condensation of Cryogenic Propellants.

    PubMed

    Bellur, K; Médici, E F; Kulshreshtha, M; Konduru, V; Tyrewala, D; Tamilarasan, A; McQuillen, J; Leao, J; Hussey, D S; Jacobson, D L; Scherschligt, J; Hermanson, J C; Choi, C K; Allen, J S

    2016-03-01

    Passive and active technologies have been used to control propellant boil-off, but the current state of understanding of cryogenic evaporation and condensation in microgravity is insufficient for designing large cryogenic depots critical to the long-term space exploration missions. One of the key factors limiting the ability to design such systems is the uncertainty in the accommodation coefficients (evaporation and condensation), which are inputs for kinetic modeling of phase change. A novel, combined experimental and computational approach is being used to determine the accommodation coefficients for liquid hydrogen and liquid methane. The experimental effort utilizes the Neutron Imaging Facility located at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland to image evaporation and condensation of hydrogenated propellants inside of metallic containers. The computational effort includes numerical solution of a model for phase change in the contact line and thin film regions as well as an CFD effort for determining the appropriate thermal boundary conditions for the numerical solution of the evaporating and condensing liquid. Using all three methods, there is the possibility of extracting the accommodation coefficients from the experimental observations. The experiments are the first known observation of a liquid hydrogen menisci condensing and evaporating inside aluminum and stainless steel cylinders. The experimental technique, complimentary computational thermal model and meniscus shape determination are reported. The computational thermal model has been shown to accurately track the transient thermal response of the test cells. The meniscus shape determination suggests the presence of a finite contact angle, albeit very small, between liquid hydrogen and aluminum oxide.

  5. A New Experiment for Investigating Evaporation and Condensation of Cryogenic Propellants

    PubMed Central

    Bellur, K.; Médici, E. F.; Kulshreshtha, M.; Konduru, V.; Tyrewala, D.; Tamilarasan, A.; McQuillen, J.; Leao, J.; Hussey, D. S.; Jacobson, D. L.; Scherschligt, J.; Hermanson, J. C.; Choi, C. K.; Allen, J. S.

    2016-01-01

    Passive and active technologies have been used to control propellant boil-off, but the current state of understanding of cryogenic evaporation and condensation in microgravity is insufficient for designing large cryogenic depots critical to the long-term space exploration missions. One of the key factors limiting the ability to design such systems is the uncertainty in the accommodation coefficients (evaporation and condensation), which are inputs for kinetic modeling of phase change. A novel, combined experimental and computational approach is being used to determine the accommodation coefficients for liquid hydrogen and liquid methane. The experimental effort utilizes the Neutron Imaging Facility located at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland to image evaporation and condensation of hydrogenated propellants inside of metallic containers. The computational effort includes numerical solution of a model for phase change in the contact line and thin film regions as well as an CFD effort for determining the appropriate thermal boundary conditions for the numerical solution of the evaporating and condensing liquid. Using all three methods, there is the possibility of extracting the accommodation coefficients from the experimental observations. The experiments are the first known observation of a liquid hydrogen menisci condensing and evaporating inside aluminum and stainless steel cylinders. The experimental technique, complimentary computational thermal model and meniscus shape determination are reported. The computational thermal model has been shown to accurately track the transient thermal response of the test cells. The meniscus shape determination suggests the presence of a finite contact angle, albeit very small, between liquid hydrogen and aluminum oxide. PMID:28154426

  6. Heat transfer in freeboard region of fluidized beds

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Biyikli, S.; Tuzla, K.; Chen, J.C.

    1983-10-01

    This research involved the study of heat transfer and fluid mechanic characteristics around a horizontal tube in the freeboard region of fluidized beds. Heat transfer coefficients were experimetnally measured for different bed temperatures, particle sizes, gas flow rates, and tube elevations in the freeboard region of air fluidized beds at atmospheric pressure. Local heat transfer coefficients were found to vary significantly with angular position around the tube. Average heat transfer coefficients were found to decrease with increasing freeboard tube elevation and approach the values for gas convection plus radiation for any given gas velocity. For a fixed tube elevation, heatmore » transfer coefficients generally increased with increasing gas velocity and with high particle entrainment they can approach the magnitudes found for immersed tubes. Heat transfer coefficients were also found to increase with increasing bed temperature. It was concluded that this increase is partly due to increase of radiative heat transfer and partly due to change of thermal properties of the fluidizing gas and particles. To investigate the fluid mechanic behavior of gas and particles around a freeboard tube, transient particle tube contacts were measured with a special capacitance probe in room temperature experiments. The results indicated that the tube surface experiences alternating dense and lean phase contacts. Quantitative information for local characteristics was obtained from the capacitance signals and used to develop a phenomenological model for prediction of the heat transfer coefficients around freeboard tubes. The packet renewal theory was modified to account for the dense phase heat transfer and a new model was suggested for the lean phase heat transfer. Finally, an empirical freeboard heat transfer correlation was developed from functional analysis of the freeboard heat transfer data using nondimensional groups representing gas velocity and tube elevation.« less

  7. The polyphenolics in the aqueous extract of Psidium guajava kinetically reveal an inhibition model on LDL glycation.

    PubMed

    Chen, Kuan-Chou; Chuang, Chao-Ming; Lin, Li-Yun; Chiu, Wen-Ta; Wang, Hui-Er; Hsieh, Chiu-Lan; Tsai, Tsuimin; Peng, Robert Y

    2010-01-01

    Guava [Psidium guajava L. (Myrtaceae)] budding leaf extract (PE) has shown tremendous bioactivities. Previously, we found seven major compounds in PE, i.e., gallic acid, catechin, epicatechin, rutin, quercetin, naringenin, and kaempferol. PE showed a potentially active antiglycative effect in an LDL (low density lipoprotein) mimic biomodel, which can be attributed to its large content of polyphenolics. The glycation and antiglycative reactions showed characteristic distinct four-phase kinetic patterns. In the presence of PE, the kinetic coefficients were 0.000438, 0.000060, 0.000, and -0.0001354 ABS-mL/mg-min, respectively, for phases 1 to 4. Computer simulation evidenced the dose-dependent inhibition model. Conclusively, PE contains a large amount of polyphenolics, whose antiglycative bioactivity fits the inhibition model.

  8. Red marrow and blood dosimetry in 131I treatment of metastatic thyroid carcinoma: pre-treatment versus in-therapy results

    NASA Astrophysics Data System (ADS)

    Giostra, A.; Richetta, E.; Pasquino, M.; Miranti, A.; Cutaia, C.; Brusasco, G.; Pellerito, R. E.; Stasi, M.

    2016-06-01

    Treatment with radioiodine is a standard procedure for patients with well-differentiated thyroid cancer, but the main approach to the therapy is still empiric, consisting of the administration of fixed activities. A predictive individualized dosimetric study may represent an important tool for physicians to determine the best activity to prescribe. The aim of this work is to compare red marrow and blood absorbed dose values obtained in the pre-treatment (PT) dosimetry phase with those obtained in the in-treatment (IT) dosimetry phase in order to estimate the predictive power of PT trial doses and to determine if they can be used as a decision-making tool to safely administer higher 131I activity to potentially increase the efficacy of treatment. The PT and IT dosimetry for 50 patients has been evaluated using three different dosimetric approaches. In all three approaches blood and red marrow doses, are calculated as the sum of two components, the dose from 131I activity in the blood and the dose from 131I activity located in the remainder of the body (i.e. the blood and whole-body contributions to the total dose). PT and IT dose values to blood and red marrow appear to be well correlated irrespective of the dosimetric approach used. Linear regression analyses of PT and IT total doses, for blood and red marrow, and the whole-body contribution to these doses, showed consistent best fit slope and correlation coefficient values of approximately 0.9 and 0.6, respectively: analyses of the blood dose contribution to the total doses also yielded similar values for the best fit slope but with correlation coefficient values of approximately 0.4 reflecting the greater variance in these dose estimates. These findings suggest that pre-treatment red marrow dose assessments may represent an important tool to personalize metastatic thyroid cancer treatment, removing the constraints of a fixed activity approach and permitting potentially more effective higher 131I activities to be safely used in-treatment.

  9. Parameterization of the Extinction Coefficient in Ice and Mixed-Phase Arctic Clouds during the ISDAC Field Campaign

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Korolev, A; Shashkov, A; Barker, H

    This report documents the history of attempts to directly measure cloud extinction, the current measurement device known as the Cloud Extinction Probe (CEP), specific problems with direct measurement of extinction coefficient, and the attempts made here to address these problems. Extinction coefficient is one of the fundamental microphysical parameters characterizing bulk properties of clouds. Knowledge of extinction coefficient is of crucial importance for radiative transfer calculations in weather prediction and climate models given that Earth's radiation budget (ERB) is modulated much by clouds. In order for a large-scale model to properly account for ERB and perturbations to it, it mustmore » ultimately be able to simulate cloud extinction coefficient well. In turn this requires adequate and simultaneous simulation of profiles of cloud water content and particle habit and size. Similarly, remote inference of cloud properties requires assumptions to be made about cloud phase and associated single-scattering properties, of which extinction coefficient is crucial. Hence, extinction coefficient plays an important role in both application and validation of methods for remote inference of cloud properties from data obtained from both satellite and surface sensors (e.g., Barker et al. 2008). While estimation of extinction coefficient within large-scale models is relatively straightforward for pure water droplets, thanks to Mie theory, mixed-phase and ice clouds still present problems. This is because of the myriad forms and sizes that crystals can achieve, each having their own unique extinction properties. For the foreseeable future, large-scale models will have to be content with diagnostic parametrization of crystal size and type. However, before they are able to provide satisfactory values needed for calculation of radiative transfer, they require the intermediate step of assigning single-scattering properties to particles. The most basic of these is extinction coefficient, yet it is rarely measured directly, and therefore verification of parametrizations is difficult. The obvious solution is to be able to measure microphysical properties and extinction at the same time and for the same volume. This is best done by in situ sampling by instruments mounted on either balloon or aircraft. The latter is the usual route and the one employed here. Yet the problem of actually measuring extinction coefficient directly for arbitrarily complicated particles still remains unsolved.« less

  10. Halogenated methyl-phenyl ethers (anisoles) in the environment: determination of vapor pressures, aqueous solubilities, Henry's law constants, and gas/water- (Kgw), n-octanol/water- (Kow) and gas/n-octanol (Kgo) partition coefficients.

    PubMed

    Pfeifer, O; Lohmann, U; Ballschmiter, K

    2001-11-01

    Halogenated methyl-phenyl ethers (methoxybenzenes, anisoles) are ubiquitous organics in the environment although they are not produced in industrial quantities. Modelling the fate of organic pollutants such as halogenated anisoles requires a knowledge of the fundamental physico-chemical properties of these compounds. The isomer-specific separation and detection of 60 of the 134 possible congeners allowing an environmental fingerprinting are reported in this study. The vapor pressure p0(L) of more than 60 and further physico-chemical properties of 26 available congeners are given. Vapor pressures p0(L), water solubilities S(L)W, and n-octanol/water partition coefficients Kow were determined by capillary HR-GC (High Resolution Gas Chromatography) on a non-polar phase and by RP-HPLC (Reversed Phase High Performance Liquid Chromatography) on a C18 phase with chlorobenzenes as reference standards. From these experimental data the Henry's law constants H, and the gas/water Kgw and gas/n-octanol Kgo partition coefficients were calculated. We found that vapor pressures, water solubilities, and n-octanol/water partition coefficients of the halogenated anisoles are close to those of the chlorobenzenes. A similar environmental fate of both groups can, therefore, be predicted.

  11. The relationship between bond ionicity, lattice energy, coefficient of thermal expansion and microwave dielectric properties of Nd(Nb(1-x)Sb(x))O4 ceramics.

    PubMed

    Zhang, Ping; Zhao, Yonggui; Wang, Xiuyu

    2015-06-28

    The crystalline structure refinement, chemical bond ionicity, lattice energy and coefficient of thermal expansion were carried out for Nd(Nb(1-x)Sb(x))O4 ceramics with a monoclinic fergusonite structure to investigate the correlations between the crystalline structure, phase stability, bond ionicity, lattice energy, coefficient of thermal expansion, and microwave dielectric properties. The bond ionicity, lattice energy, and coefficient of thermal expansion of Nd(Nb(1-x)Sb(x))O4 ceramics were calculated using a semiempirical method based on the complex bond theory. The phase structure stability varied with the lattice energy which was resulted by the substitution constant of Sb(5+). With the increasing of the Sb(5+) contents, the decrease of Nb/Sb-O bond ionicity was observed, which could be contributed to the electric polarization. The ε(r) had a close relationship with the Nb/Sb-O bond ionicity. The increase of the Q×f and |τ(f)| values could be attributed to the lattice energy and the coefficient of thermal expansion. The microwave dielectric properties of Nd(Nb(1-x)Sb(x))O4 ceramics with the monoclinic fergusonite structure were strongly dependent on the chemical bond ionicity, lattice energy and coefficient of thermal expansion.

  12. Study of thermal stability of Cu{sub 2}Se thermoelectric material

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bohra, Anil, E-mail: anilbohra786@gmail.com; Bhatt, Ranu; Bhattacharya, Shovit

    2016-05-23

    Sustainability of thermoelectric parameter in operating temperature range is a key consideration factor for fabricating thermoelectric generator or cooler. In present work, we have studied the stability of thermoelectric parameter of Cu{sub 2}Se within the temperature range of 50-800°C. Temperature dependent Seebeck coefficients and electrical resistivity measurement are performed under three continuous thermal cycles. X-ray diffraction pattern shows the presence of mixed cubic-monoclinic Cu{sub 2}Se phase in bare pellet which transforms to pure α-Cu{sub 2}Se phase with repeating thermal cycle. Significant enhancement in Seebeck coefficient and electrical resistivity is observed which may be attributed to (i) Se loss observed inmore » EDS and (ii) the phase transformation from mixed cubic-monoclinic structure to pure monoclinic α-Cu{sub 2}Se phase.« less

  13. Mathematical Model of Two Phase Flow in Natural Draft Wet-Cooling Tower Including Flue Gas Injection

    NASA Astrophysics Data System (ADS)

    Hyhlík, Tomáš

    2016-03-01

    The previously developed model of natural draft wet-cooling tower flow, heat and mass transfer is extended to be able to take into account the flow of supersaturated moist air. The two phase flow model is based on void fraction of gas phase which is included in the governing equations. Homogeneous equilibrium model, where the two phases are well mixed and have the same velocity, is used. The effect of flue gas injection is included into the developed mathematical model by using source terms in governing equations and by using momentum flux coefficient and kinetic energy flux coefficient. Heat and mass transfer in the fill zone is described by the system of ordinary differential equations, where the mass transfer is represented by measured fill Merkel number and heat transfer is calculated using prescribed Lewis factor.

  14. Effect of 50MeV Li{sup 3+} ion irradiation on structural, optical and electrical properties of amorphous Se{sub 95}Zn{sub 5} thin films

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ahmad, Shabir, E-mail: shaphyjmi@gmail.com; Sethi, Riti; Nasir, Mohd

    2015-08-28

    Present work focuses on the effect of swift heavy ion (SHI) irradiation of 50MeV Li{sup 3+} ions by varying the fluencies in the range of 1×10{sup 12} to 5×10{sup 13} ions/cm{sup 2} on the morphological, structural, optical and electrical properties of amorphous Se{sub 95}Zn{sub 5} thin films. Thin films of ~250nm thickness were deposited on cleaned glass substrates by thermal evaporation technique. X-ray diffraction (XRD) analysis shows the pristine thin film of Se{sub 95}Zn{sub 5} growsin hexagonal phase structure. Also it was found that the small peak observed in XRD spectra vanishes after SHI irradiation indicates the defects of themore » material increases. The optical parameters: absorption coefficient (α), extinction coefficient (K), refractive index (n) optical band gap (E{sub g}) and Urbach’s energy (E{sub U}) are determined from optical absorption spectra data measured from spectrophotometry in the wavelength range 200-1000nm. It was found that the values of absorption coefficient, refractive index and extinction coefficient increases while the value optical band gap decreases with the increase of ion fluence. This post irradiation change in the optical parameters was interpreted in terms of bond distribution model. Electrical properties such as dc conductivity and temperature dependent photoconductivity of investigated thin films were carried out in the temperature range 309-370 K. Analysis of data shows activation energy of dark current is greater as compared to activation energy photocurrent. The value of activation energy decreases with the increase of ion fluence indicates that the defect density of states increases.Also it was found that the value of dc conductivity and photoconductivity increases with the increase of ion fluence.« less

  15. SU-E-J-26: A Novel Technique for Markerless Self-Sorted 4D-CBCT Using Patient Motion Modeling: A Feasibility Study

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, L; Zhang, Y; Harris, W

    2015-06-15

    Purpose: To develop an automatic markerless 4D-CBCT projection sorting technique by using a patient respiratory motion model extracted from the planning 4D-CT images. Methods: Each phase of onboard 4D-CBCT is considered as a deformation of one phase of the prior planning 4D-CT. The deformation field map (DFM) is represented as a linear combination of three major deformation patterns extracted from the planning 4D-CT using principle component analysis (PCA). The coefficients of the PCA deformation patterns are solved by matching the digitally reconstructed radiograph (DRR) of the deformed volume to the onboard projection acquired. The PCA coefficients are solved for eachmore » single projection, and are used for phase sorting. Projections at the peaks of the Z direction coefficient are sorted as phase 1 and other projections are assigned into 10 phase bins by dividing phases equally between peaks. The 4D digital extended-cardiac-torso (XCAT) phantom was used to evaluate the proposed technique. Three scenarios were simulated, with different tumor motion amplitude (3cm to 2cm), tumor spatial shift (8mm SI), and tumor body motion phase shift (2 phases) from prior to on-board images. Projections were simulated over 180 degree scan-angle for the 4D-XCAT. The percentage of accurately binned projections across entire dataset was calculated to represent the phase sorting accuracy. Results: With a changed tumor motion amplitude from 3cm to 2cm, markerless phase sorting accuracy was 100%. With a tumor phase shift of 2 phases w.r.t. body motion, the phase sorting accuracy was 100%. With a tumor spatial shift of 8mm in SI direction, phase sorting accuracy was 86.1%. Conclusion: The XCAT phantom simulation results demonstrated that it is feasible to use prior knowledge and motion modeling technique to achieve markerless 4D-CBCT phase sorting. National Institutes of Health Grant No. R01-CA184173 Varian Medical System.« less

  16. Periodic Heat Transfer at Small Pressure Fluctuations

    NASA Technical Reports Server (NTRS)

    Pfriem, H.

    1943-01-01

    The effect of cyclic gas pressure variations on the periodic heat transfer at a flat wall is theoretically analyzed and the differential equation describing the process and its solution for relatively. Small pressure fluctuations developed, thus explaining the periodic heat cycle between gas and wall surface. The processes for pure harmonic pressure and temperature oscillations, respectively, in the gas space are described by means of a constant heat transfer coefficient and the equally constant phase angle between the appearance of the maximum values of the pressure and heat flow most conveniently expressed mathematically in the form of a complex heat transfer coefficient. Any cyclic pressure oscillations, can be reduced by Fourier analysis to harmonic oscillations, which result in specific, mutual relationships of heat-transfer coefficients and phase angles for the different harmonics.

  17. The impact of aerosol composition on the particle to gas partitioning of reactive mercury.

    PubMed

    Rutter, Andrew P; Schauer, James J

    2007-06-01

    A laboratory system was developed to study the gas-particle partitioning of reactive mercury (RM) as a function of aerosol composition in synthetic atmospheric particulate matter. The collection of RM was achieved by filter- and sorbent-based methods. Analyses of the RM collected on the filters and sorbents were performed using thermal extraction combined with cold vapor atomic fluorescence spectroscopy (CVAFS), allowing direct measurement of the RM load on the substrates. Laboratory measurements of the gas-particle partitioning coefficients of RM to atmospheric aerosol particles revealed a strong dependence on aerosol composition, with partitioning coefficients that varied by orders of magnitude depending on the composition of the particles. Particles of sodium nitrate and the chlorides of potassium and sodium had high partitioning coefficients, shifting the RM partitioning toward the particle phase, while ammonium sulfate, levoglucosan, and adipic acid caused the RM to partition toward the gas phase and, therefore, had partitioning coefficients that were lower by orders of magnitude.

  18. The influence of statistical properties of Fourier coefficients on random Gaussian surfaces.

    PubMed

    de Castro, C P; Luković, M; Andrade, R F S; Herrmann, H J

    2017-05-16

    Many examples of natural systems can be described by random Gaussian surfaces. Much can be learned by analyzing the Fourier expansion of the surfaces, from which it is possible to determine the corresponding Hurst exponent and consequently establish the presence of scale invariance. We show that this symmetry is not affected by the distribution of the modulus of the Fourier coefficients. Furthermore, we investigate the role of the Fourier phases of random surfaces. In particular, we show how the surface is affected by a non-uniform distribution of phases.

  19. Exercise during Short-Term and Long-Term Continuous Exposure to Hypoxia Exacerbates Sleep-Related Periodic Breathing.

    PubMed

    Tellez, Helio Fernandez; Morrison, Shawnda A; Neyt, Xavier; Mairesse, Olivier; Piacentini, Maria Francesca; Macdonald-Nethercott, Eoin; Pangerc, Andrej; Dolenc-Groselj, Leja; Eiken, Ola; Pattyn, Nathalie; Mekjavic, Igor B; Meeusen, Romain

    2016-04-01

    Exposure to hypoxia elevates chemosensitivity, which can lead to periodic breathing. Exercise impacts gas exchange, altering chemosensitivity; however, interactions between sleep, exercise and chronic hypoxic exposure have not been examined. This study investigated whether exercise exacerbates sleep-related periodic breathing in hypoxia. Two experimental phases. Short-Term Phase: a laboratory controlled, group-design study in which 16 active, healthy men (age: 25 ± 3 y, height: 1.79 ± 0.06 m, mass: 74 ± 8 kg) were confined to a normobaric hypoxic environment (FIO2 = 0.139 ± 0.003, 4,000 m) for 10 days, after random assignment to a sedentary (control, CON) or cycle-exercise group (EX). Long-Term Phase: conducted at the Concordia Antarctic Research Station (3,800 m equivalent at the Equator) where 14 men (age: 36 ± 9 y, height: 1.77 ± 0.09 m, mass: 75 ± 10 kg) lived for 12-14 months, continuously confined. Participants were stratified post hoc based on self-reported physical activity levels. We quantified apnea-hypopnea index (AHI) and physical activity variables. Short-Term Phase: mean AHI scores were significantly elevated in the EX group compared to CON (Night1 = CON: 39 ± 51, EX: 91 ± 59; Night10 = CON: 32 ± 32, EX: 92 ± 48; P = 0.046). Long-Term Phase: AHI was correlated to mean exercise time (R(2) = 0.4857; P = 0.008) and the coefficient of variation in night oxyhemoglobin saturation (SpO2; R(2) = 0.3062; P = 0.049). Data indicate that exercise (physical activity) per se affects night SpO2 concentrations and AHI after a minimum of two bouts of moderate-intensity hypoxic exercise, while habitual physical activity in hypobaric hypoxic confinement affects breathing during sleep, up to 13+ months' duration. © 2016 Associated Professional Sleep Societies, LLC.

  20. A novel approach to detect respiratory phases from pulmonary acoustic signals using normalised power spectral density and fuzzy inference system.

    PubMed

    Palaniappan, Rajkumar; Sundaraj, Kenneth; Sundaraj, Sebastian; Huliraj, N; Revadi, S S

    2016-07-01

    Monitoring respiration is important in several medical applications. One such application is respiratory rate monitoring in patients with sleep apnoea. The respiratory rate in patients with sleep apnoea disorder is irregular compared with the controls. Respiratory phase detection is required for a proper monitoring of respiration in patients with sleep apnoea. To develop a model to detect the respiratory phases present in the pulmonary acoustic signals and to evaluate the performance of the model in detecting the respiratory phases. Normalised averaged power spectral density for each frame and change in normalised averaged power spectral density between the adjacent frames were fuzzified and fuzzy rules were formulated. The fuzzy inference system (FIS) was developed with both Mamdani and Sugeno methods. To evaluate the performance of both Mamdani and Sugeno methods, correlation coefficient and root mean square error (RMSE) were calculated. In the correlation coefficient analysis in evaluating the fuzzy model using Mamdani and Sugeno method, the strength of the correlation was found to be r = 0.9892 and r = 0.9964, respectively. The RMSE for Mamdani and Sugeno methods are RMSE = 0.0853 and RMSE = 0.0817, respectively. The correlation coefficient and the RMSE of the proposed fuzzy models in detecting the respiratory phases reveals that Sugeno method performs better compared with the Mamdani method. © 2014 John Wiley & Sons Ltd.

  1. Activity coefficients from molecular simulations using the OPAS method

    NASA Astrophysics Data System (ADS)

    Kohns, Maximilian; Horsch, Martin; Hasse, Hans

    2017-10-01

    A method for determining activity coefficients by molecular dynamics simulations is presented. It is an extension of the OPAS (osmotic pressure for the activity of the solvent) method in previous work for studying the solvent activity in electrolyte solutions. That method is extended here to study activities of all components in mixtures of molecular species. As an example, activity coefficients in liquid mixtures of water and methanol are calculated for 298.15 K and 323.15 K at 1 bar using molecular models from the literature. These dense and strongly interacting mixtures pose a significant challenge to existing methods for determining activity coefficients by molecular simulation. It is shown that the new method yields accurate results for the activity coefficients which are in agreement with results obtained with a thermodynamic integration technique. As the partial molar volumes are needed in the proposed method, the molar excess volume of the system water + methanol is also investigated.

  2. Determining the K coefficient to leaf area index estimations in a tropical dry forest

    NASA Astrophysics Data System (ADS)

    Magalhães, Sarah Freitas; Calvo-Rodriguez, Sofia; do Espírito Santo, Mário Marcos; Sánchez Azofeifa, Gerardo Arturo

    2018-03-01

    Vegetation indices are useful tools to remotely estimate several important parameters related to ecosystem functioning. However, improving and validating estimations for a wide range of vegetation types are necessary. In this study, we provide a methodology for the estimation of the leaf area index (LAI) in a tropical dry forest (TDF) using the light diffusion through the canopy as a function of the successional stage. For this purpose, we estimated the K coefficient, a parameter that relates the normalized difference vegetation index (NDVI) to LAI, based on photosynthetically active radiation (PAR) and solar radiation. The study was conducted in the Mata Seca State Park, in southeastern Brazil, from 2012 to 2013. We defined four successional stages (very early, early, intermediate, and late) and established one optical phenology tower at one plot of 20 × 20 m per stage. Towers measured the incoming and reflected solar radiation and PAR for NDVI calculation. For each plot, we established 24 points for LAI sampling through hemispherical photographs. Because leaf cover is highly seasonal in TDFs, we determined ΔK (leaf growth phase) and K max (leaf maturity phase). We detected a strong correlation between NDVI and LAI, which is necessary for a reliable determination of the K coefficient. Both NDVI and LAI varied significantly between successional stages, indicating sensitivity to structural changes in forest regeneration. Furthermore, the K values differed between successional stages and correlated significantly with other environmental variables such as air temperature and humidity, fraction of absorbed PAR, and soil moisture. Thus, we established a model based on spectral properties of the vegetation coupled with biophysical characteristics in a TDF that makes possible to estimate LAI from NDVI values. The application of the K coefficient can improve remote estimations of forest primary productivity and gases and energy exchanges between vegetation and atmosphere. This model can be applied to distinguish different successional stages of TDFs, supporting environmental monitoring and conservation policies towards this biome.

  3. Structure-Activity and Lipophilicity Relationships of Selected Antibacterial Natural Flavones and Flavanones of Chilean Flora.

    PubMed

    Echeverría, Javier; Opazo, Julia; Mendoza, Leonora; Urzúa, Alejandro; Wilkens, Marcela

    2017-04-10

    In this study, we tested eight naturally-occurring flavonoids-three flavanones and five flavones-for their possible antibacterial properties against four Gram-positive and four Gram-negative bacteria. Flavonoids are known for their antimicrobial properties, and due their structural diversity; these plant-derived compounds are a good model to study potential novel antibacterial mechanisms. The lipophilicity and the interaction of antibacterial compounds with the cell membrane define the success or failure to access its target. Therefore, through the determination of partition coefficients in a non-polar/aqueous phase, lipophilicity estimation and the quantification of the antibacterial activity of different flavonoids, flavanones, and flavones, a relationship between these parameters was assessed. Active flavonoids presented diffusion coefficients between 9.4 × 10 -10 and 12.3 × 10 -10 m²/s and lipophilicity range between 2.0 to 3.3. Active flavonoids against Gram-negative bacteria showed a narrower range of lipophilicity values, compared to active flavonoids against Gram-positive bacteria, which showed a wide range of lipophilicity and cell lysis. Galangin was the most active flavonoid, whose structural features are the presence of two hydroxyl groups located strategically on ring A and the absence of polar groups on ring B. Methylation of one hydroxyl group decreases the activity in 3- O -methylgalangin, and methylation of both hydroxyl groups caused inactivation, as shown for 3,7- O -dimethylgalangin. In conclusion, the amphipathic features of flavonoids play a crucial role in the antibacterial activity. In these compounds, hydrophilic and hydrophobic moieties must be present and could be predicted by lipophilicity analysis.

  4. Carbon diffusion in solid iron as function of pressure and temperature

    NASA Astrophysics Data System (ADS)

    Stagno, V.; Crispin, K. L.; Fei, Y.

    2012-12-01

    The knowledge of carbon diffusion in metallic iron is of importance for both industrial and geological applications. In industry the diffusion properties of carbon apply to the massive production of steel through carburizing and galvanization processes at high temperature with the aim to improve the hardness and rust resistance of such materials. In geoscience the diffusion of carbon in metallic phases at high pressure and temperature is important for determining the rate of reactions and crystal growth of carbide phases likely coexisting with mantle silicates. Due to a small atomic radius, carbon is expected to dissolve by interstitial diffusion in solid metals. However, to date there are no experimental data available to understand the role that pressure plays on the mobilization of carbon through solid iron. Further, for light elements such as carbon or sulfur the activation energy is assumed to be lower than in case of lattice diffusion. However, with increasing pressure the activation volume must be taken into account to better understand diffusion processes at the atomic scale. We performed experiments using multianvil and piston cylinder devices at pressures between 1.5 and 6 GPa and temperature of 700-1200°C. Experiments were carried out using cylindrical glassy carbon sandwiched between layers of pure iron rods of known thickness enclosed in MgO capsule. Analytical techniques included FE-SEM for textural observation and accurate analyses of the interface between layers, while concentration profiles were measured using the electron microprobe with an optimized standardization procedure. Concentration profiles of carbon in iron were computed to determine the diffusion coefficients based on Fick's second law formulation assuming isotropic one dimension diffusion. Preliminary results confirm the positive temperature dependence of the diffusion coefficient for carbon widely discussed in literature. However, our results also show that a significant increase in pressure is required to affect the mobility of carbon through metallic iron by almost the same order of magnitude as cooling. The variation of the diffusion coefficient as function of temperature and pressure will be used to determine the activation energy and volume. It is known that the stability of carbide phases in the Earth's interior is mainly governed by the local Fe/C ratios. In the case of enriched mantle model, for instance, carbon in form of diamond will coexist with Fe7C3 for small amounts of metallic iron. In contrast, this would imply that at low carbon contents (<50 ppm) typical of a depleted mantle source, and at oxygen fugacity conditions lower than EMOD buffer, the transport of carbon will likely occur by diffusion through the coexisting metal phase. Results from this study will improve our understanding on the transport of carbon by diffusion at conditions of the Earth's interior and will provide new thermodynamic data to explain the fractionation of carbon by diffusion in other planetary bodies.

  5. Evaluation of alternative approaches for measuring n-octanol/water partition coefficients for methodologically challenging chemicals (MCCs)

    EPA Science Inventory

    Measurements of n-octanol/water partition coefficients (KOW) for highly hydrophobic chemicals, i.e., greater than 108, are extremely difficult and are rarely made, in part because the vanishingly small concentrations in the water phase require extraordinary analytical sensitivity...

  6. Establishment of quantitative retention-activity model by optimized microemulsion liquid chromatography.

    PubMed

    Xu, Liyuan; Gao, Haoshi; Li, Liangxing; Li, Yinnong; Wang, Liuyun; Gao, Chongkai; Li, Ning

    2016-12-23

    The effective permeability coefficient is of theoretical and practical importance in evaluation of the bioavailability of drug candidates. However, most methods currently used to measure this coefficient are expensive and time-consuming. In this paper, we addressed these problems by proposing a new measurement method which is based on the microemulsion liquid chromatography. First, the parallel artificial membrane permeability assays model was used to determine the effective permeability of drug so that quantitative retention-activity relationships could be established, which were used to optimize the microemulsion liquid chromatography. The most effective microemulsion system used a mobile phase of 6.0% (w/w) Brij35, 6.6% (w/w) butanol, 0.8% (w/w) octanol, and 86.6% (w/w) phosphate buffer (pH 7.4). Next, support vector machine and back-propagation neural networks are employed to develop a quantitative retention-activity relationships model associated with the optimal microemulsion system, and used to improve the prediction ability. Finally, an adequate correlation between experimental value and predicted value is computed to verify the performance of the optimal model. The results indicate that the microemulsion liquid chromatography can serve as a possible alternative to the PAMPA method for determination of high-throughput permeability and simulation of biological processes. Copyright © 2016. Published by Elsevier B.V.

  7. Temporal variation in fault friction and its effects on the slip evolution of a thrust fault over several earthquake cycles

    NASA Astrophysics Data System (ADS)

    Hampel, Andrea; Hetzel, Ralf

    2013-04-01

    The friction coefficient is a key parameter for the slip evolution of faults, but how temporal changes in friction affect fault slip is still poorly known. By using three-dimensional numerical models with a thrust fault that is alternately locked and released, we show that variations in the friction coefficient affect both coseismic and long-term fault slip (Hampel and Hetzel, 2012). Decreasing the friction coefficient by 5% while keeping the duration of the interseismic phase constant leads to a four-fold increase in coseismic slip, whereas a 5% increase nearly suppresses slip. A gradual decrease or increase of friction over several earthquake cycles (1-5% per earthquake) considerably alters the cumulative fault slip. In nature, the slip deficit (surplus) resulting from variations in the friction coefficient would presumably be compensated by a longer (shorter) interseismic phase, but the magnitude of the changes required for compensation render variations of the friction coefficient of >5% unlikely. Reference Hampel, A., R. Hetzel (2012) Temporal variation in fault friction and its effects on the slip evolution of a thrust fault over several earthquake cycles. Terra Nova, 24, 357-362, doi: 10.1111/j.1365-3121.2012.01073.x.

  8. Reaction-Mediated Desorption of Macromolecules: Novel Phenomenon Enabling Simultaneous Reaction and Separation.

    PubMed

    Isakari, Yu; Kishi, Yuhi; Yoshimoto, Noriko; Yamamoto, Shuichi; Podgornik, Aleš

    2018-02-02

    Combining chemical reaction with separation offers several advantages. In this work possibility to induce spontaneous desorption of adsorbed macromolecules, once being PEGylated, through adjustment of the reagent composition is investigated. Bovine serum albumin (BSA) and activated oligonucleotide, 9T, are used as the test molecules and 20 kDa linear activated PEG is used for their PEGylation. BSA solid-phase PEGylation is performed on Q Sepharose HP. Distribution coefficient of BSA and PEG-BSA as a function of NaCl is determined using linear gradient elution (LGE) experiments and Yamamoto model. According to the distribution coefficient the selectivity between BSA and PEG - BSA of around 15 is adjusted by using NaCl. Spontaneous desorption of PEG - BSA is detected with no presence of BSA. However, due to a rather low selectivity, also desorption of BSA occurred at high elution volume. A similar procedure is applied for activated 9T oligonucleotide, this time using monolithic CIM QA disk monolithic column for adsorption. Selectivity of over 2000 is obtained by proper adjustment of PEG reagent composition. High selectivity enables spontaneous desorption of PEG-9T without any desorption of activated 9T. Both experiments demonstrates that reaction-mediated desorption of macromolecules is possible when the reaction conditions are properly tuned. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Validity and reliability of a Malay version of the Lawton instrumental activities of daily living scale among the Malay speaking elderly in Malaysia.

    PubMed

    Kadar, Masne; Ibrahim, Suhaili; Razaob, Nor Afifi; Chai, Siaw Chui; Harun, Dzalani

    2018-02-01

    The Lawton Instrumental Activities of Daily Living Scale is a tool often used to assess independence among elderly at home. Its suitability to be used with the elderly population in Malaysia has not been validated. This current study aimed to assess the validity and reliability of the Lawton Instrumental Activities of Daily Living Scale - Malay Version to Malay speaking elderly in Malaysia. This study was divided into three phases: (1) translation and linguistic validity involving both forward and backward translations; (2) establishment of face validity and content validity; and (3) establishment of reliability involving inter-rater, test-retest and internal consistency analyses. Data used for these analyses were obtained by interviewing 65 elderly respondents. Percentages of Content Validity Index for 4 criteria were from 88.89 to 100.0. The Cronbach α coefficient for internal consistency was 0.838. Intra-class Correlation Coefficient of inter-rater reliability and test-retest reliability was 0.957 and 0.950 respectively. The result shows that the Lawton Instrumental Activities of Daily Living Scale - Malay Version has excellent reliability and validity for use with the Malay speaking elderly people in Malaysia. This scale could be used by professionals to assess functional ability of elderly who live independently in community. © 2018 Occupational Therapy Australia.

  10. Multi-tap complex-coefficient incoherent microwave photonic filters based on optical single-sideband modulation and narrow band optical filtering.

    PubMed

    Sagues, Mikel; García Olcina, Raimundo; Loayssa, Alayn; Sales, Salvador; Capmany, José

    2008-01-07

    We propose a novel scheme to implement tunable multi-tap complex coefficient filters based on optical single sideband modulation and narrow band optical filtering. A four tap filter is experimentally demonstrated to highlight the enhanced tuning performance provided by complex coefficients. Optical processing is performed by the use of a cascade of four phase-shifted fiber Bragg gratings specifically fabricated for this purpose.

  11. Investigation to realize a computationally efficient implementation of the high-order instantaneous-moments-based fringe analysis method

    NASA Astrophysics Data System (ADS)

    Gorthi, Sai Siva; Rajshekhar, Gannavarpu; Rastogi, Pramod

    2010-06-01

    Recently, a high-order instantaneous moments (HIM)-operator-based method was proposed for accurate phase estimation in digital holographic interferometry. The method relies on piece-wise polynomial approximation of phase and subsequent evaluation of the polynomial coefficients from the HIM operator using single-tone frequency estimation. The work presents a comparative analysis of the performance of different single-tone frequency estimation techniques, like Fourier transform followed by optimization, estimation of signal parameters by rotational invariance technique (ESPRIT), multiple signal classification (MUSIC), and iterative frequency estimation by interpolation on Fourier coefficients (IFEIF) in HIM-operator-based methods for phase estimation. Simulation and experimental results demonstrate the potential of the IFEIF technique with respect to computational efficiency and estimation accuracy.

  12. Three phase heat and mass transfer model for unsaturated soil freezing process: Part 2 - model validation

    NASA Astrophysics Data System (ADS)

    Zhang, Yaning; Xu, Fei; Li, Bingxi; Kim, Yong-Song; Zhao, Wenke; Xie, Gongnan; Fu, Zhongbin

    2018-04-01

    This study aims to validate the three-phase heat and mass transfer model developed in the first part (Three phase heat and mass transfer model for unsaturated soil freezing process: Part 1 - model development). Experimental results from studies and experiments were used for the validation. The results showed that the correlation coefficients for the simulated and experimental water contents at different soil depths were between 0.83 and 0.92. The correlation coefficients for the simulated and experimental liquid water contents at different soil temperatures were between 0.95 and 0.99. With these high accuracies, the developed model can be well used to predict the water contents at different soil depths and temperatures.

  13. Electrochemical ion transfer across liquid/liquid interfaces confined within solid-state micropore arrays--simulations and experiments.

    PubMed

    Strutwolf, Jörg; Scanlon, Micheál D; Arrigan, Damien W M

    2009-01-01

    Miniaturised liquid/liquid interfaces provide benefits for bioanalytical detection with electrochemical methods. In this work, microporous silicon membranes which can be used for interface miniaturisation were characterized by simulations and experiments. The microporous membranes possessed hexagonal arrays of pores with radii between 10 and 25 microm, a pore depth of 100 microm and pore centre-to-centre separations between 99 and 986 microm. Cyclic voltammetry was used to monitor ion transfer across arrays of micro-interfaces between two immiscible electrolyte solutions (microITIES) formed at these membranes, with the organic phase present as an organogel. The results were compared to computational simulations taking into account mass transport by diffusion and encompassing diffusion to recessed interfaces and overlapped diffusion zones. The simulation and experimental data were both consistent with the situation where the location of the liquid/liquid (l/l) interface was on the aqueous side of the silicon membrane and the pores were filled with the organic phase. While the current for the forward potential scan (transfer of the ion from the aqueous phase to the organic phase) was strongly dependent on the location of the l/l interface, the current peak during the reverse scan (transfer of the ion from the organic phase to the aqueous phase) was influenced by the ratio of the transferring ion's diffusion coefficients in both phases. The diffusion coefficient of the transferring ion in the gelified organic phase was ca. nine times smaller than in the aqueous phase. Asymmetric cyclic voltammogram shapes were caused by the combined effect of non-symmetrical diffusion (spherical and linear) and by the inequality of the diffusion coefficient in both phases. Overlapping diffusion zones were responsible for the observation of current peaks instead of steady-state currents during the forward scan. The characterisation of the diffusion behaviour is an important requirement for application of these silicon membranes in electroanalytical chemistry.

  14. Brownian motion with adaptive drift for remaining useful life prediction: Revisited

    NASA Astrophysics Data System (ADS)

    Wang, Dong; Tsui, Kwok-Leung

    2018-01-01

    Linear Brownian motion with constant drift is widely used in remaining useful life predictions because its first hitting time follows the inverse Gaussian distribution. State space modelling of linear Brownian motion was proposed to make the drift coefficient adaptive and incorporate on-line measurements into the first hitting time distribution. Here, the drift coefficient followed the Gaussian distribution, and it was iteratively estimated by using Kalman filtering once a new measurement was available. Then, to model nonlinear degradation, linear Brownian motion with adaptive drift was extended to nonlinear Brownian motion with adaptive drift. However, in previous studies, an underlying assumption used in the state space modelling was that in the update phase of Kalman filtering, the predicted drift coefficient at the current time exactly equalled the posterior drift coefficient estimated at the previous time, which caused a contradiction with the predicted drift coefficient evolution driven by an additive Gaussian process noise. In this paper, to alleviate such an underlying assumption, a new state space model is constructed. As a result, in the update phase of Kalman filtering, the predicted drift coefficient at the current time evolves from the posterior drift coefficient at the previous time. Moreover, the optimal Kalman filtering gain for iteratively estimating the posterior drift coefficient at any time is mathematically derived. A discussion that theoretically explains the main reasons why the constructed state space model can result in high remaining useful life prediction accuracies is provided. Finally, the proposed state space model and its associated Kalman filtering gain are applied to battery prognostics.

  15. Comparison of different phase retrieval algorithms

    NASA Astrophysics Data System (ADS)

    Kaufmann, Rolf; Plamondon, Mathieu; Hofmann, Jürgen; Neels, Antonia

    2017-09-01

    X-ray phase contrast imaging is attracting more and more interest. Since the phase cannot be measured directly an indirect method using e.g. a grating interferometer has to be applied. This contribution compares three different approaches to calculate the phase from Talbot-Lau interferometer measurements using a phase-stepping approach. Besides the usually applied Fourier coefficient method also a linear fitting technique and Taylor series expansion method are applied and compared.

  16. Transient Numerical Modeling of Catalytic Channels

    NASA Technical Reports Server (NTRS)

    Struk, Peter M.; Dietrich, Daniel L.; Miller, Fletcher J.; T'ien, James S.

    2007-01-01

    This paper presents a transient model of catalytic combustion suitable for isolated channels and monolith reactors. The model is a lumped two-phase (gas and solid) model where the gas phase is quasi-steady relative to the transient solid. Axial diffusion is neglected in the gas phase; lateral diffusion, however, is accounted for using transfer coefficients. The solid phase includes axial heat conduction and external heat loss due to convection and radiation. The combustion process utilizes detailed gas and surface reaction models. The gas-phase model becomes a system of stiff ordinary differential equations while the solid phase reduces, after discretization, into a system of stiff ordinary differential-algebraic equations. The time evolution of the system came from alternating integrations of the quasi-steady gas and transient solid. This work outlines the numerical model and presents some sensitivity studies on important parameters including internal transfer coefficients, catalytic surface site density, and external heat-loss (if applicable). The model is compared to two experiments using CO fuel: (1) steady-state conversion through an isothermal platinum (Pt) tube and (2) transient propagation of a catalytic reaction inside a small Pt tube. The model requires internal mass-transfer resistance to match the experiments at lower residence times. Under mass-transport limited conditions, the model reasonably predicted exit conversion using global mass-transfer coefficients. Near light-off, the model results did not match the experiment precisely even after adjustment of mass-transfer coefficients. Agreement improved for the first case after adjusting the surface kinetics such that the net rate of CO adsorption increased compared to O2. The CO / O2 surface mechanism came from a sub-set of reactions in a popular CH4 / O2 mechanism. For the second case, predictions improved for lean conditions with increased external heat loss or adjustment of the kinetics as in the first case. Finally, the results show that different initial surface-species distribution leads to different steady-states under certain conditions. These results demonstrate the utility of a lumped two-phase model of a transient catalytic combustor with detailed chemistry.

  17. Determination of reversed-phase high performance liquid chromatography based octanol-water partition coefficients for neutral and ionizable compounds: Methodology evaluation.

    PubMed

    Liang, Chao; Qiao, Jun-Qin; Lian, Hong-Zhen

    2017-12-15

    Reversed-phase liquid chromatography (RPLC) based octanol-water partition coefficient (logP) or distribution coefficient (logD) determination methods were revisited and assessed comprehensively. Classic isocratic and some gradient RPLC methods were conducted and evaluated for neutral, weak acid and basic compounds. Different lipophilicity indexes in logP or logD determination were discussed in detail, including the retention factor logk w corresponding to neat water as mobile phase extrapolated via linear solvent strength (LSS) model from isocratic runs and calculated with software from gradient runs, the chromatographic hydrophobicity index (CHI), apparent gradient capacity factor (k g ') and gradient retention time (t g ). Among the lipophilicity indexes discussed, logk w from whether isocratic or gradient elution methods best correlated with logP or logD. Therefore logk w is recommended as the preferred lipophilicity index for logP or logD determination. logk w easily calculated from methanol gradient runs might be the main candidate to replace logk w calculated from classic isocratic run as the ideal lipophilicity index. These revisited RPLC methods were not applicable for strongly ionized compounds that are hardly ion-suppressed. A previously reported imperfect ion-pair RPLC method was attempted and further explored for studying distribution coefficients (logD) of sulfonic acids that totally ionized in the mobile phase. Notably, experimental logD values of sulfonic acids were given for the first time. The IP-RPLC method provided a distinct way to explore logD values of ionized compounds. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Lanthanide-Assisted Deposition of Strongly Electro-optic PZT Thin Films on Silicon: Toward Integrated Active Nanophotonic Devices.

    PubMed

    George, J P; Smet, P F; Botterman, J; Bliznuk, V; Woestenborghs, W; Van Thourhout, D; Neyts, K; Beeckman, J

    2015-06-24

    The electro-optical properties of lead zirconate titanate (PZT) thin films depend strongly on the quality and crystallographic orientation of the thin films. We demonstrate a novel method to grow highly textured PZT thin films on silicon using the chemical solution deposition (CSD) process. We report the use of ultrathin (5-15 nm) lanthanide (La, Pr, Nd, Sm) based intermediate layers for obtaining preferentially (100) oriented PZT thin films. X-ray diffraction measurements indicate preferentially oriented intermediate Ln2O2CO3 layers providing an excellent lattice match with the PZT thin films grown on top. The XRD and scanning electron microscopy measurements reveal that the annealed layers are dense, uniform, crack-free and highly oriented (>99.8%) without apparent defects or secondary phases. The EDX and HRTEM characterization confirm that the template layers act as an efficient diffusion barrier and form a sharp interface between the substrate and the PZT. The electrical measurements indicate a dielectric constant of ∼650, low dielectric loss of ∼0.02, coercive field of 70 kV/cm, remnant polarization of 25 μC/cm(2), and large breakdown electric field of 1000 kV/cm. Finally, the effective electro-optic coefficients of the films are estimated with a spectroscopic ellipsometer measurement, considering the electric field induced variations in the phase reflectance ratio. The electro-optic measurements reveal excellent linear effective pockels coefficients of 110 to 240 pm/V, which makes the CSD deposited PZT thin film an ideal candidate for Si-based active integrated nanophotonic devices.

  19. Calculation of NaCl, KCl and LiCl Salts Activity Coefficients in Polyethylene Glycol (PEG4000)-Water System Using Modified PHSC Equation of State, Extended Debye-Hückel Model and Pitzer Model

    NASA Astrophysics Data System (ADS)

    Marjani, Azam

    2016-07-01

    For biomolecules and cell particles purification and separation in biological engineering, besides the chromatography as mostly applied process, aqueous two-phase systems (ATPS) are of the most favorable separation processes that are worth to be investigated in thermodynamic theoretically. In recent years, thermodynamic calculation of ATPS properties has attracted much attention due to their great applications in chemical industries such as separation processes. These phase calculations of ATPS have inherent complexity due to the presence of ions and polymers in aqueous solution. In this work, for target ternary systems of polyethylene glycol (PEG4000)-salt-water, thermodynamic investigation for constituent systems with three salts (NaCl, KCl and LiCl) has been carried out as PEG is the most favorable polymer in ATPS. The modified perturbed hard sphere chain (PHSC) equation of state (EOS), extended Debye-Hückel and Pitzer models were employed for calculation of activity coefficients for the considered systems. Four additional statistical parameters were considered to ensure the consistency of correlations and introduced as objective functions in the particle swarm optimization algorithm. The results showed desirable agreement to the available experimental data, and the order of recommendation of studied models is PHSC EOS > extended Debye-Hückel > Pitzer. The concluding remark is that the all the employed models are reliable in such calculations and can be used for thermodynamic correlation/predictions; however, by using an ion-based parameter calculation method, the PHSC EOS reveals both reliability and universality of applications.

  20. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xiang, N. B.; Kong, D. F., E-mail: nanbin@ynao.ac.cn

    The Physikalisch Meteorologisches Observatorium Davos total solar irradiance (TSI), Active Cavity Radiometer Irradiance Monitoring TSI, and Royal Meteorological Institute of Belgium TSI are three typical TSI composites. Magnetic Plage Strength Index (MPSI) and Mount Wilson Sunspot Index (MWSI) should indicate the weak and strong magnetic field activity on the solar full disk, respectively. Cross-correlation (CC) analysis of MWSI with three TSI composites shows that TSI should be weakly correlated with MWSI, and not be in phase with MWSI at timescales of solar cycles. The wavelet coherence (WTC) and partial wavelet coherence (PWC) of TSI with MWSI indicate that the inter-solar-cyclemore » variation of TSI is also not related to solar strong magnetic field activity, which is represented by MWSI. However, CC analysis of MPSI with three TSI composites indicates that TSI should be moderately correlated and accurately in phase with MPSI at timescales of solar cycles, and that the statistical significance test indicates that the correlation coefficient of three TSI composites with MPSI is statistically significantly higher than that of three TSI composites with MWSI. Furthermore, the cross wavelet transform (XWT) and WTC of TSI with MPSI show that the TSI is highly related and actually in phase with MPSI at a timescale of a solar cycle as well. Consequently, the CC analysis, XWT, and WTC indicate that the solar weak magnetic activity on the full disk, which is represented by MPSI, dominates the inter-solar-cycle variation of TSI.« less

  1. Pain intensity and abdominal muscle activation during walking in patients with low back pain: The STROBE study.

    PubMed

    Kim, Si-Hyun; Park, Kyue-Nam; Kwon, Oh-Yun

    2017-10-01

    Nonspecific low back pain (LBP) is a common musculoskeletal problem that is intensified during physical activity. Patients with LBP have been reported to change their abdominal muscle activity during walking; however, the effects of pain intensity, disability level, and fear-avoidance belief on this relationship have not been evaluated. Thus, we compared abdominal muscle activity in patients with LBP and asymptomatic controls, and assessed the impact of pain intensity, disability level, and fear-avoidance belief.Thirty patients with LBP divided into groups reporting low (LLBP) and high-pain intensity low back pain (HLBP), and 15 participants without LBP were recruited. LBP patients' self-reported pain intensity, disability, and fear-avoidance belief were recorded. To examine abdominal muscle activity (rectus abdominis [RA], internal [IO], and external oblique [EO] muscles) during walking, all subjects walked at a self-selected speed. Abdominal muscle activity (RA, IO, and EO) was compared among groups (LLBP, HLBP, and controls) in different phases of walking (double support vs swing). Relationships between abdominal muscle activity and clinical measures (pain intensity, disability, fear-avoidance belief) were analyzed using partial correlation analysis.Right IO muscle activity during walking was significantly decreased in LLBP and HLBP compared with controls in certain walking phase. Partial correlation coefficients showed significant correlations between fear-avoidance belief and right EO activity (r = .377, P < .05) and between disability index and left IO activity (r = .377, P < .05) in patients with LBP. No significant difference was found in abdominal muscle activity in walking between patients with LLBP and HLBP (P > .05).This study demonstrated decreased IO muscle activity during certain walking phases in LLBP and HLBP compared with asymptomatic participants. Although altered IO muscle activity during walking was observed in patients with LBP, no changes were found with other abdominal muscles (EO, RA). Thus, these results provide useful information about abdominal muscle activity during walking in patients with LBP.

  2. In-situ X-ray diffraction studies of the phase transformations and structural states of B2, R and B19′ phases in Ti{sub 49.5}Ni{sub 50.5} alloy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ostapenko, Marina G., E-mail: artifakt@ispms.tsc.ru; National Research Tomsk Polytechnic University, Tomsk, 634050; Meisner, Ludmila L., E-mail: llm@ispms.tsc.ru

    2015-10-27

    The martensitic transformation, Debye–Waller factor, mean-square atomic displacements and the coefficient of thermal expansion on cooling of the Ti{sub 49.5}Ni{sub 50.5} shape memory alloy were examined using in-situ X-ray diffraction. It was revealed B2→R (T{sub R} ≡ T = 273 ± 10 K) along with B2→B19’ (M{sub s} ≡ T = 273 ± 10 K) transitions occur. It was found that Debye–Waller factor and mean-square displacement of B2 phase undergo significant increase as functions of temperature when phase transition B2→R and B2→B19’ take place. The analysis of the thermal expansion coefficient of the B2 phase indicates that the value of a increasesmore » almost linearly while cooling.« less

  3. Thermophysical Properties of Fluid Latent Heat Storage Material using Urea-Water Mixture

    NASA Astrophysics Data System (ADS)

    Hokamura, Taku; Ohkubo, Hidetoshi; Ashizawa, Kiyonori

    This study is concerned with the measurement of thermophysical properties of a urea-water mixture with the aim of adopting the mixture as a latent heat storage material for air-conditioning systems. The urea-water mixture is made of natural substances and has a good fluidity. The urea concentration in the mixture was controlled by measuring the refractive index of the mixture. Being a multi-component substance, a urea-water solution has a liquid-solid co-existent phase on a phase-diagram. Therefore, the liquidus temperature was measured to establish a relationship between the fraction of the solid-phase and temperature. Furthermore, apparent values of specific heat and coefficient of viscosity were measured in the two-phase region where the solid phase is ice. The apparent specific heat and coefficient of viscosity were measure by using an adiabatic calorimeter and a stirring torque meter respectively. The results revealed that the urea-water mixture can probably be used as a latent heat storage material of good fluidity.

  4. Feasibility study of a low-energy gamma ray system for measuring quantity and flow rate of slush hydrogen

    NASA Technical Reports Server (NTRS)

    Singh, Jag J.; Shen, Chih-Ping; Sprinkle, Danny R.

    1992-01-01

    As part of a study to demonstrate the suitability of an X-ray or gamma ray probe for monitoring the quality and flow rate of slush hydrogen, mass attenuation coefficients for Cd-109 X- and gamma radiation in five chemical compounds were measured. The Ag-109 K rays were used for water and acetic acid, whereas E3 transition from the first excited state at 87.7 keV in Ag-109 provided the probe radiation for bromobenzene, alpha (exp 2) chloroisodurene, and cetyl bromide. Measurements were made for a single phase (gas, liquid, solid) as well as mixed phases (liquid plus solid) in all cases. It was shown that the mass attenuation coefficient for the selected radiations is independent of the phase of the test fluids or phase ratios in the case of mixed phase fluids. Described here are the procedure and the results for the five fluid systems investigated.

  5. Multiphase mean curvature flows with high mobility contrasts: A phase-field approach, with applications to nanowires

    NASA Astrophysics Data System (ADS)

    Bretin, Elie; Danescu, Alexandre; Penuelas, José; Masnou, Simon

    2018-07-01

    The structure of many multiphase systems is governed by an energy that penalizes the area of interfaces between phases weighted by surface tension coefficients. However, interface evolution laws depend also on interface mobility coefficients. Having in mind some applications where highly contrasted or even degenerate mobilities are involved, for which classical phase field models are inapplicable, we propose a new effective phase field approach to approximate multiphase mean curvature flows with mobilities. The key aspect of our model is to incorporate the mobilities not in the phase field energy (which is conventionally the case) but in the metric which determines the gradient flow. We show the consistency of such an approach by a formal analysis of the sharp interface limit. We also propose an efficient numerical scheme which allows us to illustrate the advantages of the model on various examples, as the wetting of droplets on solid surfaces or the simulation of nanowires growth generated by the so-called vapor-liquid-solid method.

  6. Hermite-Gaussian beams with self-forming spiral phase distribution

    NASA Astrophysics Data System (ADS)

    Zinchik, Alexander A.; Muzychenko, Yana B.

    2014-05-01

    Spiral laser beams is a family of laser beams that preserve the structural stability up to scale and rotate with the propagation. Properties of spiral beams are of practical interest for laser technology, medicine and biotechnology. Researchers use a spiral beams for movement and manipulation of microparticles. Spiral beams have a complicated phase distribution in cross section. This paper describes the results of analytical and computer simulation of Hermite-Gaussian beams with self-forming spiral phase distribution. In the simulation used a laser beam consisting of the sum of the two modes HG TEMnm and TEMn1m1. The coefficients n1, n, m1, m were varied. Additional phase depending from the coefficients n, m, m1, n1 imposed on the resulting beam. As a result, formed the Hermite Gaussian beam phase distribution which takes the form of a spiral in the process of distribution. For modeling was used VirtualLab 5.0 (manufacturer LightTrans GmbH).

  7. Aerodynamic database development of the ESA intermediate experimental vehicle

    NASA Astrophysics Data System (ADS)

    Pezzella, Giuseppe; Marino, Giuliano; Rufolo, Giuseppe C.

    2014-01-01

    This work deals with the aerodynamic database development of the Intermediate Experiment Vehicle. The aerodynamic analysis, carried out for the whole flight scenario, relies on computational fluid dynamics, wind tunnel test, and engineering-based design data generated during the project phases, from rarefied flow conditions, to hypersonic continuum flow up to reach subsonic speeds regime. Therefore, the vehicle aerodynamic database covers the range of Mach number, angle of attack, sideslip and control surface deflections foreseen for the vehicle nominal re-entry. In particular, the databasing activities are developed in the light of build-up approach. This means that all aerodynamic force and moment coefficients are provided by means of a linear summation over certain number of incremental contributions such as, for example, effect of sideslip angle, aerodynamic control surface effectiveness, etc. Each force and moment coefficient is treated separately and appropriate equation is provided, in which all the pertinent contributions for obtaining the total coefficient for any selected flight conditions appear. To this aim, all the available numerical and experimental aerodynamic data are gathered in order to explicit the functional dependencies from each aerodynamic model addend through polynomial expressions obtained with the least squares method. These polynomials are function of the primary variable that drives the phenomenon whereas secondary dependencies are introduced directly into its unknown coefficients which are determined by means of best-fitting algorithms.

  8. New Linear Partitioning Models Based on Experimental Water: Supercritical CO2 Partitioning Data of Selected Organic Compounds.

    PubMed

    Burant, Aniela; Thompson, Christopher; Lowry, Gregory V; Karamalidis, Athanasios K

    2016-05-17

    Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch-reactor system with dual spectroscopic detectors: a near-infrared spectrometer for measuring the organic analyte in the CO2 phase and a UV detector for quantifying the analyte in the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly parameter linear free-energy relationship and to develop five new linear free-energy relationships for predicting water-sc-CO2 partitioning coefficients. A total of four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than does the model built for the entire data set.

  9. New Linear Partitioning Models Based on Experimental Water: Supercritical CO 2 Partitioning Data of Selected Organic Compounds

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Burant, Aniela; Thompson, Christopher; Lowry, Gregory V.

    2016-05-17

    Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch reactor system with dual spectroscopic detectors: a near infrared spectrometer for measuring the organic analyte in the CO2 phase, and a UV detector for quantifying the analyte inmore » the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly-parameter linear free energy relationship and to develop five new linear free energy relationships for predicting water-sc-CO2 partitioning coefficients. Four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than the model built for the entire dataset.« less

  10. Evaporation Kinetics of Polyol Droplets: Determination of Evaporation Coefficients and Diffusion Constants

    NASA Astrophysics Data System (ADS)

    Su, Yong-Yang; Marsh, Aleksandra; Haddrell, Allen E.; Li, Zhi-Ming; Reid, Jonathan P.

    2017-11-01

    In order to quantify the kinetics of mass transfer between the gas and condensed phases in aerosol, physicochemical properties of the gas and condensed phases and kinetic parameters (mass/thermal accommodation coefficients) are crucial for estimating mass fluxes over a wide size range from the free molecule to continuum regimes. In this study, we report measurements of the evaporation kinetics of droplets of 1-butanol, ethylene glycol (EG), diethylene glycol (DEG), and glycerol under well-controlled conditions (gas flow rates and temperature) using the previously developed cylindrical electrode electrodynamic balance technique. Measurements are compared with a model that captures the heat and mass transfer occurring at the evaporating droplet surface. The aim of these measurements is to clarify the discrepancy in the reported values of mass accommodation coefficient (αM, equals to evaporation coefficient based on microscopic reversibility) for 1-butanol, EG, and DEG and improve the accuracy of the value of the diffusion coefficient for glycerol in gaseous nitrogen. The uncertainties in the thermophysical and experimental parameters are carefully assessed, the literature values of the vapor pressures of these components are evaluated, and the plausible ranges of the evaporation coefficients for 1-butanol, EG, and DEG as well as uncertainty in diffusion coefficient for glycerol are reported. Results show that αM should be greater than 0.4, 0.2, and 0.4 for EG, DEG, and 1-butanol, respectively. The refined values are helpful for accurate prediction of the evaporation/condensation rates.

  11. The electrum-tarnish method for the determination of the fugacity of sulfur in laboratory sulfide systems

    USGS Publications Warehouse

    Barton, P.B.; Toulmin, P.

    1964-01-01

    A new method for the determination of the fugacity of sulfur in laboratory systems consists of visual observation of the development and decomposition of a sulfide tarnish phase on silver-gold alloy (electrum) of precisely known composition. The alloy system is calibrated against pure sulfur. The method has the following advantages: simple apparatus; ability to cover a large range of fugacity of S2; ability to cover a large temperature range by permitting runs of long duration; ability to tolerate other components in the gas phase; and ease of recovery of the quenched charges for determinations of phases and compositions. Results obtained by the electrum-tarnish method are in satisfactory agreement with those obtained by other workers for the fs2 vs. T curves for the assemblage Ni(1-x)S + NiS2. The electrum-tarnish method shows promise for investigating many other reactions. Univariant reactions studied by this method can be represented as lines forming a genetic grid in terms of the environmental parameters fs2 and T, The slopes of such lines can yield valuable thermodynamic data for the phases involved, but activity coefficients must be known for phases of variable composition. ?? 1964.

  12. The spectral irradiance of the moon

    USGS Publications Warehouse

    Kieffer, H.H.; Stone, T.C.

    2005-01-01

    Images of the Moon at 32 wavelengths from 350 to 2450 nm have been obtained from a dedicated observatory during the bright half of each month over a period of several years. The ultimate goal is to develop a spectral radiance model of the Moon with an angular resolution and radiometric accuracy appropriate for calibration of Earth-orbiting spacecraft. An empirical model of irradiance has been developed that treats phase and libration explicitly, with absolute scale founded on the spectra of the star Vega and returned Apollo samples. A selected set of 190 standard stars are observed regularly to provide nightly extinction correction and long-term calibration of the observations. The extinction model is wavelength-coupled and based on the absorption coefficients of a number of gases and aerosols. The empirical irradiance model has the same form at each wavelength, with 18 coefficients, eight of which are constant across wavelength, for a total of 328 coefficients. Over 1000 lunar observations are fitted at each wavelength; the average residual is less than 1%. The irradiance model is actively being used in lunar calibration of several spacecraft instruments and can track sensor response changes at the 0.1% level. ?? 2005. The American Astronomical Society. All rights reserved.

  13. Competing Contact Processes on Homogeneous Networks with Tunable Clusterization

    NASA Astrophysics Data System (ADS)

    Rybak, Marcin; Kułakowski, Krzysztof

    2013-03-01

    We investigate two homogeneous networks: the Watts-Strogatz network with mean degree ⟨k⟩ = 4 and the Erdös-Rényi network with ⟨k⟩ = 10. In both kinds of networks, the clustering coefficient C is a tunable control parameter. The network is an area of two competing contact processes, where nodes can be in two states, S or D. A node S becomes D with probability 1 if at least two its mutually linked neighbors are D. A node D becomes S with a given probability p if at least one of its neighbors is S. The competition between the processes is described by a phase diagram, where the critical probability pc depends on the clustering coefficient C. For p > pc the rate of state S increases in time, seemingly to dominate in the whole system. Below pc, the majority of nodes is in the D-state. The numerical results indicate that for the Watts-Strogatz network the D-process is activated at the finite value of the clustering coefficient C, close to 0.3. On the contrary, for the Erdös-Rényi network the transition is observed at the whole investigated range of C.

  14. Large electro-optic coefficient in single-crystal film of a novel organic salt, DASMS

    NASA Astrophysics Data System (ADS)

    Tan, Shida; Ahyi, Ayayi; Mishra, Alpana; Thakur, Mrinal

    2001-03-01

    We have synthesized a novel electro-optic material 4'-dimethylamino-4-methylstilbazolium methanesulfonate (DASMS). Large-area ( 60 mm^2), single-crystal films of DASMS with excellent optical quality have been grown for the first time by a modified shear method^1. These films have the noncentrosymmetric hydrated phase, which is electro-optically active^2. Polarized optical microscopy, X-ray diffraction and polarized UV-visible spectroscopic studies have been used to characterize the films. The single-crystal films were observed to be highly dichroic. Using field-induced birefringence measurement, the electro-optic coefficient of DASMS at 632.8 nm has been estimated to be r_11 160 pm/V, which is five times larger than the eletro-optic coefficient of LiNbO_3. For a 1.8 μm thick film, 28% intensity modulation was observed for an electric field of 4 V/μm. 1. M. Thakur and S. Meyler, Macromolecules 18, 2341 (1985); M. Thakur, Y. Shani, G. C. Chi, and K. O'Brien, Synth. Met. 28, D595 (1989). 2. E. P. Boden, P. D. Phelps, C. P. Yakymyshyn, and K. R. Stewart, US patent 5,194,584.

  15. Two-dimensional wavelet transform for reliability-guided phase unwrapping in optical fringe pattern analysis.

    PubMed

    Li, Sikun; Wang, Xiangzhao; Su, Xianyu; Tang, Feng

    2012-04-20

    This paper theoretically discusses modulus of two-dimensional (2D) wavelet transform (WT) coefficients, calculated by using two frequently used 2D daughter wavelet definitions, in an optical fringe pattern analysis. The discussion shows that neither is good enough to represent the reliability of the phase data. The differences between the two frequently used 2D daughter wavelet definitions in the performance of 2D WT also are discussed. We propose a new 2D daughter wavelet definition for reliability-guided phase unwrapping of optical fringe pattern. The modulus of the advanced 2D WT coefficients, obtained by using a daughter wavelet under this new daughter wavelet definition, includes not only modulation information but also local frequency information of the deformed fringe pattern. Therefore, it can be treated as a good parameter that represents the reliability of the retrieved phase data. Computer simulation and experimentation show the validity of the proposed method.

  16. The impact of absorption coefficient on polarimetric determination of Berry phase based depth resolved characterization of biomedical scattering samples: a polarized Monte Carlo investigation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Baba, Justin S; Koju, Vijay; John, Dwayne O

    2016-01-01

    The modulation of the state of polarization of photons due to scatter generates associated geometric phase that is being investigated as a means for decreasing the degree of uncertainty in back-projecting the paths traversed by photons detected in backscattered geometry. In our previous work, we established that polarimetrically detected Berry phase correlates with the mean photon penetration depth of the backscattered photons collected for image formation. In this work, we report on the impact of state-of-linear-polarization (SOLP) filtering on both the magnitude and population distributions of image forming detected photons as a function of the absorption coefficient of the scatteringmore » sample. The results, based on Berry phase tracking implemented Polarized Monte Carlo Code, indicate that sample absorption plays a significant role in the mean depth attained by the image forming backscattered detected photons.« less

  17. Metasurface with interfering Fano resonance: manipulating transmission wave with high efficiency.

    PubMed

    Su, Zhaoxian; Song, Kun; Yin, Jianbo; Zhao, Xiaopeng

    2017-06-15

    We proposed a novel strategy to design a deep subwavelength metasurface with full 2π transmission phase modulation and high transmission efficiency by applying resonators with interfering Fano resonance. Theoretical investigation demonstrates that the transmission efficiency of the resonators depends on the direct transmission coefficient, direct reflection coefficient, and Q factor. When an impedance layer is added in the resonators, the direct transmission and direct reflection coefficients can be facilely manipulated so that the span of the transmission phase around the resonance frequency can be extended to 2π. As a result, we can continuously adjust the transmission phase from 0 to 2π through changing the geometric parameters of the resonators and construct a deep subwavelength metasurface with the resonators to manipulate the transmission wave with high efficiency. We also find that a layer of grating can be used as the impedance layer to change direct transmission and direct reflection in the actual design of the metasurface. The proposed strategy may provide effective guidance to design a deep subwavelength metasurface for controlling a transmitted wave with high efficiency.

  18. Development of Cell Analysis Software for Cultivated Corneal Endothelial Cells.

    PubMed

    Okumura, Naoki; Ishida, Naoya; Kakutani, Kazuya; Hongo, Akane; Hiwa, Satoru; Hiroyasu, Tomoyuki; Koizumi, Noriko

    2017-11-01

    To develop analysis software for cultured human corneal endothelial cells (HCECs). Software was designed to recognize cell borders and to provide parameters such as cell density, coefficient of variation, and polygonality of cultured HCECs based on phase contrast images. Cultured HCECs with high or low cell density were incubated with Ca-free and Mg-free phosphate-buffered saline for 10 minutes to reveal the cell borders and were then analyzed with software (n = 50). Phase contrast images showed that cell borders were not distinctly outlined, but these borders became more distinctly outlined after phosphate-buffered saline treatment and were recognized by cell analysis software. The cell density value provided by software was similar to that obtained using manual cell counting by an experienced researcher. Morphometric parameters, such as the coefficient of variation and polygonality, were also produced by software, and these values were significantly correlated with cell density (Pearson correlation coefficients -0.62 and 0.63, respectively). The software described here provides morphometric information from phase contrast images, and it enables subjective and noninvasive quality assessment for tissue engineering therapy of the corneal endothelium.

  19. A mechanism of midlatitude noontime foE long-term variations inferred from European observations

    NASA Astrophysics Data System (ADS)

    Mikhailov, A. V.; Perrone, L.; Nusinov, A. A.

    2017-04-01

    Manually scaled June noontime monthly median foE values at three European stations Rome, Juliusruh, and Slough/Chilton were used to understand the mechanism of foE long-term variations. The 11 year running mean smoothed foE manifests long-term (for some solar cycles) variations with the rising phase at the end of 1960-1985 and the falling phase after 1985. A close relationship (even in details) between (foEave)11y and (R12)11y variations with the correlation coefficient of 0.996 (absolutely significant according to Fisher F criterion) suggests that the Sun is the source of these (foEave)11y long-term variations. After removing solar activity long-term variations the residual (foEave)11y trend is very small ( 0.029% per decade) being absolutely insignificant. This means that all (foEave)11y variations are removed with one solar activity index, (R12)11y, i.e., this means that long-term variations are fully controlled by solar activity. Theory of midlatitude daytime E region tells us that long-term variations of solar EUV in two lines λ = 977 Å (CIII) and λ = 1025.7 Å (HLyβ) and X-ray radiation with λ < 100 Å (both manifesting the same long-term variations with the rising phase at the end of 1960-1985 and the falling phase after 1985) are responsible for the observed (foEave)11y variations. Therefore, the observed daytime midlatitude foE long-term variations have a natural (not anthropogenic) origin related to long-term variations of solar activity. No peculiarities in relation with the last deep solar minimum in 2008-2009 have been revealed.

  20. Bounds for OPE coefficients on the Regge trajectory

    NASA Astrophysics Data System (ADS)

    Costa, Miguel S.; Hansen, Tobias; Penedones, João

    2017-10-01

    We consider the Regge limit of the CFT correlation functions < JJOO> and < TTOO>, where J is a vector current, T is the stress tensor and O is some scalar operator. These correlation functions are related by a type of Fourier transform to the AdS phase shift of the dual 2-to-2 scattering process. AdS unitarity was conjectured some time ago to be positivity of the imaginary part of this bulk phase shift. This condition was recently proved using purely CFT arguments. For large N CFTs we further expand on these ideas, by considering the phase shift in the Regge limit, which is dominated by the leading Regge pole with spin j( ν), where ν is a spectral parameter. We compute the phase shift as a function of the bulk impact parameter, and then use AdS unitarity to impose bounds on the analytically continued OPE coefficients {C}_JJ}j(ν )} and C TTj(ν) that describe the coupling to the leading Regge trajectory of the current J and stress tensor T. AdS unitarity implies that the OPE coefficients associated to non-minimal couplings of the bulk theory vanish at the intercept value ν = 0, for any CFT. Focusing on the case of large gap theories, this result can be used to show that the physical OPE coefficients {C}_{JJT and C TTT , associated to non-minimal bulk couplings, scale with the gap Δ g as Δ g - 2 or Δ g - 4 . Also, looking directly at the unitarity condition imposed at the OPE coefficients {C_JJT and C TTT results precisely in the known conformal collider bounds, giving a new CFT derivation of these bounds. We finish with remarks on finite N theories and show directly in the CFT that the spin function j( ν) is convex, extending this property to the continuation to complex spin.

  1. Detection and Classification of Whale Acoustic Signals

    NASA Astrophysics Data System (ADS)

    Xian, Yin

    This dissertation focuses on two vital challenges in relation to whale acoustic signals: detection and classification. In detection, we evaluated the influence of the uncertain ocean environment on the spectrogram-based detector, and derived the likelihood ratio of the proposed Short Time Fourier Transform detector. Experimental results showed that the proposed detector outperforms detectors based on the spectrogram. The proposed detector is more sensitive to environmental changes because it includes phase information. In classification, our focus is on finding a robust and sparse representation of whale vocalizations. Because whale vocalizations can be modeled as polynomial phase signals, we can represent the whale calls by their polynomial phase coefficients. In this dissertation, we used the Weyl transform to capture chirp rate information, and used a two dimensional feature set to represent whale vocalizations globally. Experimental results showed that our Weyl feature set outperforms chirplet coefficients and MFCC (Mel Frequency Cepstral Coefficients) when applied to our collected data. Since whale vocalizations can be represented by polynomial phase coefficients, it is plausible that the signals lie on a manifold parameterized by these coefficients. We also studied the intrinsic structure of high dimensional whale data by exploiting its geometry. Experimental results showed that nonlinear mappings such as Laplacian Eigenmap and ISOMAP outperform linear mappings such as PCA and MDS, suggesting that the whale acoustic data is nonlinear. We also explored deep learning algorithms on whale acoustic data. We built each layer as convolutions with either a PCA filter bank (PCANet) or a DCT filter bank (DCTNet). With the DCT filter bank, each layer has different a time-frequency scale representation, and from this, one can extract different physical information. Experimental results showed that our PCANet and DCTNet achieve high classification rate on the whale vocalization data set. The word error rate of the DCTNet feature is similar to the MFSC in speech recognition tasks, suggesting that the convolutional network is able to reveal acoustic content of speech signals.

  2. Model of heterogeneous material dissolution in simulated biological fluid

    NASA Astrophysics Data System (ADS)

    Knyazeva, A. G.; Gutmanas, E. Y.

    2015-11-01

    In orthopedic research, increasing attention is being paid to bioresorbable/biodegradable implants as an alternative to permanent metallic bone healing devices. Biodegradable metal based implants possessing high strength and ductility potentially can be used in load bearing sites. Biodegradable Mg and Fe are ductile and Fe possess high strength, but Mg degrades too fast and Fe degrades too slow, Ag is a noble metal and should cause galvanic corrosion of the more active metallic iron - thus, corrosion of Fe can be increased. Nanostructuring should results in higher strength and can result in higher rate of dissolution/degradation from grain boundaries. In this work, a simple dissolution model of heterogeneous three phase nanocomposite material is considered - two phases being metal Fe and Ag and the third - nanopores. Analytical solution for the model is presented. Calculations demonstrate that the changes in the relative amount of each phase depend on mass exchange and diffusion coefficients. Theoretical results agree with preliminary experimental results.

  3. Unexpectedly high piezoelectricity of Sm-doped lead zirconate titanate in the Curie point region.

    PubMed

    Seshadri, Shruti B; Nolan, Michelle M; Tutuncu, Goknur; Forrester, Jennifer S; Sapper, Eva; Esteves, Giovanni; Granzow, Torsten; Thomas, Pam A; Nino, Juan C; Rojac, Tadej; Jones, Jacob L

    2018-03-07

    Large piezoelectric coefficients in polycrystalline lead zirconate titanate (PZT) are traditionally achieved through compositional design using a combination of chemical substitution with a donor dopant and adjustment of the zirconium to titanium compositional ratio to meet the morphotropic phase boundary (MPB). In this work, a different route to large piezoelectricity is demonstrated. Results reveal unexpectedly high piezoelectric coefficients at elevated temperatures and compositions far from the MPB. At temperatures near the Curie point, doping with 2 at% Sm results in exceptionally large piezoelectric coefficients of up to 915 pm/V. This value is approximately twice those of other donor dopants (e.g., 477 pm/V for Nb and 435 pm/V for La). Structural changes during the phase transitions of Sm-doped PZT show a pseudo-cubic phase forming ≈50 °C below the Curie temperature. Possible origins of these effects are discussed and the high piezoelectricity is posited to be due to extrinsic effects. The enhancement of the mechanism at elevated temperatures is attributed to the coexistence of tetragonal and pseudo-cubic phases, which enables strain accommodation during electromechanical deformation and interphase boundary motion. This work provides insight into possible routes for designing high performance piezoelectrics which are alternatives to traditional methods relying on MPB compositions.

  4. Relations between temperature coefficients of permittivity and elastic compliances in PZT ceramics near the morphotropic phase boundary.

    PubMed

    Boudys, M

    1991-01-01

    Variations of temperature coefficients of permittivity epsilon(33)(T), elastic compliances at constant electric fields s(11)(E), and constant polarization s(11)(P) with a Zr/Ti ratio of Pb(Zr(x)Ti(1-x))O(3) and Pb[(Sb(1/3)Mn(2/3))(0.05)Zr(x)Ti (0.95-x)]O(3) solid solutions, were investigated. Relations between temperature coefficients of epsilon(33)(T ), S(11)(E), and S(11) (P) were theoretically derived; a discrepancy was found between theoretical relations and experimental results. On the basis of the observed discrepancy, it is proposed that some extrinsic effects arising from the motion of interphase boundaries between the tetragonal and the rhombohedral phases which exist in grains contribute to values of both elastic compliances.

  5. Post-Dryout Heat Transfer to a Refrigerant Flowing in Horizontal Evaporator Tubes

    NASA Astrophysics Data System (ADS)

    Mori, Hideo; Yoshida, Suguru; Kakimoto, Yasushi; Ohishi, Katsumi; Fukuda, Kenichi

    Studies of the post-dryout heat transfer were made based on the experimental data for HFC-134a flowing in horizontal smooth and spiral1y grooved (micro-fin) tubes and the characteristics of the post-dryout heat transfer were c1arified. The heat transfer coefficient at medium and high mass flow rates in the smooth tube was lower than the single-phase heat transfer coefficient of the superheated vapor flow, of which mass flow rate was given on the assumption that the flow was in a thermodynamic equilibrium. A prediction method of post-dryout heat transfer coefficient was developed to reproduce the measurement satisfactorily for the smooth tube. The post dryout heat transfer in the micro-fin tube can be regarded approximately as a superheated vapor single-phase heat transfer.

  6. SURVEY OF RECENT DEVELOPMENTS IN SOLVENT EXTRACTION WITH TRIBUTYL PHOSPHATE

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Blanco, R.E.; Blake, C.A. Jr.; Davis, W. Jr.

    Tributyl phosphate can be used for extraction in processing all current power reactor fuels. Nitric acid is the only salting agent required. Typical flowsheets are presented. In aluminum nitrate systems which are more than 0.1 M acid deficient, the uranium distribution coefficient is a function of pH and independent of aluminum concentration; the coefficient remains constant at one in fluoride systems when the nitrate to fluoride ratio is approximates 3.5. Many objectionable properties of degraded diluents are ascribed to nitroparaffins. Aliphatic diluents with the least branching are the most stable to nitration. The nitration stability of aromatic diluents varies withmore » structure, e.g., stabilities of diethylbenzenes decrease as meta >> ortho > para. Solvent purification by flash distillation appears superior to other methods. The stability of Amsco 125-82 was permanently improved by treatment with sulfuric acid. The radiation stability of TBP was approximates 2 times higher in an aromatic diluent than in Amsco 125-82. The G decomposition value for 1 M TBP in Amsco alone was approximates 0.9; whereas in 1 to 3 M HNO/sub 3/ it was 1 to 5 and G (--HNO/sub 3/ org phase) was 3 to 20. Variation of uranium--thorium separation factors with structure of some neutral organophosphorus reagents is presented. Basic studies include measurement of activities in multicomponent solutions and description of aqueous activity coefficients by an extended Debye- Huckel equation. (auth)« less

  7. Interstitial diffusion in lithium-ion battery electrodes and structural phase transitions in crystalline solids from first principles

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Jishnu

    We perform first-principles investigations of thermally activated phase transitions and diffusion in solids. The atomic scale energy landscapes are evaluated with first-principles total energy calculations for different structural and configurational microstates. Effective Hamiltonians constructed from the total energies are subjected to Monte Carlo simulations to study thermodynamic and kinetic properties of the solids at finite temperatures. Cubic to tetragonal martensitic phase transitions are investigated beyond the harmonic approximation. As an example, stoichiometric TiH2 is studied where a cubic phase becomes stable at high temperature while ab-initio energy calculations predict the cubic phase to be mechanically unstable with respect to tetragonal distortions at zero Kelvin. An anharmonic Hamiltonian is used to explain the stability of the cubic phase at higher temperature. The importance of anharmonic terms is emphasized and the true nature of the high temperature phase is elucidated beyond the traditional Landau-like explanation. In Li-ion battery electrodes, phase transitions due to atomic redistribution with changes in Li concentration occur with insertion (removal) of Li-ions during discharge (charge). A comprehensive study of the thermodynamics and the non-dilute Li-diffusion mechanisms in spinel-Li1+xTi2 O4 is performed. Two distinct phases are predicted at different lithium compositions. The predicted voltage curve qualitatively matches with experimental observation. The predicted fast diffusion arises from crystallographic features unique to the spinel crystal structure elucidating the crucial role of crystal structure on Li diffusion in intercalation compounds. Effects of anion and guest species on diffusion are elucidated with Li- and Cu-diffusion in spinel-LixTiS2. We predict strong composition dependence of the diffusion coefficients. A unique feature about spinel-LixTiS2 is that the intermediate site of a Li-hop is coordinated by four Li-sites. This results in di- and triple-vacancy mechanisms at non-dilute concentrations with very different migration barriers. The strong dependence of hop mechanisms on local Li-arrangement is at the origin of large concentration dependence of the diffusion coefficients. This contrasts with spinel-Li xTiO2 where the transition states are coordinated only by the end states of the hop, thereby restricting hops to a single vacancy mechanism. Cu ions are predicted to have much slower diffusion rate in TiS 2 host compared to Li ions.

  8. Chromatographic determination of the diffusion coefficients of light hydrocarbons in polymers

    NASA Astrophysics Data System (ADS)

    Yakubenko, E. E.; Korolev, A. A.; Chapala, P. P.; Bermeshev, M. V.; Kanat'eva, A. Yu.; Kurganov, A. A.

    2017-01-01

    Gas-chromatographic determination of the diffusion coefficients that allows for the compressibility of the mobile phase has been suggested. The diffusion coefficients were determined for light hydrocarbons C1-C4 in four polymers with a high free volume, which are candidates for use as gas-separating membranes. The diffusion coefficients calculated from chromatographic data were shown to be one or two orders of magnitude smaller than the values obtained by the membrane method. This may be due to the presence of an additional flow through the membrane caused by the pressure gradient across the membrane in membrane methods.

  9. Piezoelectric coefficients of bulk 3R transition metal dichalcogenides

    NASA Astrophysics Data System (ADS)

    Konabe, Satoru; Yamamoto, Takahiro

    2017-09-01

    The piezoelectric properties of bulk transition metal dichalcogenides (TMDCs) with a 3R structure were investigated using first-principles calculations based on density functional theory combined with the Berry phase treatment. Values for the elastic constant Cijkl , the piezoelectric coefficient eijk , and the piezoelectric coefficient dijk are given for bulk 3R-TMDCs (MoS2, MoSe2, WS2, and WSe2). The piezoelectric coefficients of bulk 3R-TMDCs are shown to be sufficiently large or comparable to those of conventional bulk piezoelectric materials such as α-quartz, wurtzite GaN, and wurtzite AlN.

  10. Crime and punishment: the economic burden of impunity

    NASA Astrophysics Data System (ADS)

    Gordon, M. B.; Iglesias, J. R.; Semeshenko, V.; Nadal, J. P.

    2009-03-01

    Crime is an economically relevant activity. It may represent a mechanism of wealth distribution but also a social and economic burden because of the interference with regular legal activities and the cost of the law enforcement system. Sometimes it may be less costly for the society to allow for some level of criminality. However, a drawback of such a policy is that it may lead to a high increase of criminal activity, that may become hard to reduce later on. Here we investigate the level of law enforcement required to keep crime within acceptable limits. A sharp phase transition is observed as a function of the probability of punishment. We also analyze other consequences of criminality as the growth of the economy, the inequality in the wealth distribution (the Gini coefficient) and other relevant quantities under different scenarios of criminal activity and probabilities of apprehension.

  11. Effect of surface condition on the formation of solid lubricating films at high temperatures

    NASA Technical Reports Server (NTRS)

    Hanyaloglu, Bengi; Graham, E. E.

    1992-01-01

    Solid films were produced on active metal or ceramic surfaces using lubricants (such as tricresyl phosphate) delivered as a vapor at high temperatures, and the lubricity of these deposits under different dynamic wear conditions was investigated. A method is described for chemically activating ceramic surfaces resulting in a surface that could promote the formation of lubricating polymeric derivative of TCP. Experiments were carried out to evaluate the wear characteristics of unlubricated cast iron and of Sialon ceramic at 25 and 280 C, and lubricated with a vapor of TCP at 280 C. It is shown that continuous vapor phase lubrication of chemically treated Sialon reduced its coefficient of friction from 0.7 to less than 0.1.

  12. Method of preparing corrosion resistant composite materials

    DOEpatents

    Kaun, Thomas D.

    1993-01-01

    Method of manufacture of ceramic materials which require stability in severely-corrosive environment having high alkali-metal activity, high sulfur/sulfide activity and/or molten halides at temperatures of 200.degree.-550.degree. C. or organic salt (including SO.sub.2 and SO.sub.2 Cl.sub.2) at temperatures of 25.degree.-200.degree. C. These surfide ceramics form stoichiometric (single-phase) compounds with sulfides of Ca, Li, Na, K, Al, Mg, Si, Y, La, Ce, Ga, Ba, Zr and Sr and show melting-points that are sufficiently low and have excellent wettability with many metals (Fe, Ni, Mo) to easily form metal/ceramic seals. Ceramic compositions are also formulated to adequately match thermal expansion coefficient of adjacent metal components.

  13. Partitioning of lysolipids, fatty acids and their mixtures in aqueous lipid bilayers: solute concentration/composition effects.

    PubMed

    Singh, Jasmeet; Lai, Amy Jo; Alaee, Yasmin; Ranganathan, Radha

    2014-01-01

    Distributions of lysopalmitoylphosphatidylcholine (LPPC), palmitic acid (PA) and their 1:1 mixtures between water and dipalmitoylphosphatidylcholine (DPPC) bilayer were determined using a fluorescence probe that selectively detects only the solutes in water. Water solute concentrations were obtained at each of several lipid concentrations. Dynamic Light Scattering experiments confirmed that the lipid/solute aggregates were vesicles in the concentration range investigated. Lipid concentration dependence of the solute component in water was fit to a thermodynamic model of solute distribution between two coexisting solvents. Water/bilayer partition coefficient and the free energy of transfer, for each of these solutes were determined from the fit. Main findings are: (1) Water/bilayer partition coefficient of solute is greater for 2 to 10% solute mole fraction than for 0 to 2%, signaling solute induced bilayer perturbation that increases bilayer solubility, beginning at 2% solute mole fraction. (2) Partition coefficients are in the order LPPC

  14. Partitioning of Lysolipids, Fatty Acids and Their Mixtures in Aqueous Lipid Bilayers: Solute Concentration / Composition Effects

    PubMed Central

    Singh, Jasmeet; Lai, Amy Jo; Alaee, Yasmin; Ranganathan, Radha

    2013-01-01

    Distribution of lysopalmitoylphosphatidylcholine (LPPC), Palmitic acid (PA) and their 1:1 mixtures between water and dipalmitoylphosphatidylcholine (DPPC) bilayer were determined using a fluorescence probe that selectively detects only the solutes in water. Water solute concentrations were obtained at each of several lipid concentrations. Dynamic Light Scattering experiments confirmed that the lipid/solute aggregates were vesicles in the concentration range investigated. Lipid concentration dependence of the solute component in water was fit to a thermodynamic model of solute distribution between two coexisting solvents. Water/bilayer partition coefficient and the free energy of transfer, for each of these solutes were determined from the fit. Main findings are: (1) Water/bilayer partition coefficient of solute is greater for 2 to 10 % solute mole fraction than for 0 to 2 %, signaling solute induced bilayer perturbation that increases bilayer solubility, beginning at 2 % solute mole fraction. (2) Partition coefficients are in the order LPPC

  15. Effect of interfacial turbulence and accommodation coefficient on CFD predictions of pressurization and pressure control in cryogenic storage tank

    NASA Astrophysics Data System (ADS)

    Kassemi, Mohammad; Kartuzova, Olga

    2016-03-01

    Pressurization and pressure control in cryogenic storage tanks are to a large extent affected by heat and mass transport across the liquid-vapor interface. These mechanisms are, in turn, controlled by the kinetics of the phase change process and the dynamics of the turbulent recirculating flows in the liquid and vapor phases. In this paper, the effects of accommodation coefficient and interfacial turbulence on tank pressurization and pressure control simulations are examined. Comparison between numerical predictions and ground-based measurements in two large liquid hydrogen tank experiments, performed in the K-site facility at NASA Glenn Research Center (GRC) and the Multi-purpose Hydrogen Test Bed (MHTB) facility at NASA Marshall Space Flight Center (MSFC), are used to show the impact of accommodation coefficient and interfacial and vapor phase turbulence on evolution of pressure and temperatures in the cryogenic storage tanks. In particular, the self-pressurization comparisons indicate that: (1) numerical predictions are essentially independent of the magnitude of the accommodation coefficient; and (2) surprisingly, laminar models sometimes provide results that are in better agreement with experimental self-pressurization rates, even in parametric ranges where the bulk flow is deemed fully turbulent. In this light, shortcomings of the present CFD models, especially, numerical treatments of interfacial mass transfer and turbulence, as coupled to the Volume-of-Fluid (VOF) interface capturing scheme, are underscored and discussed.

  16. An Assessment of the General Applicability of the Relationship Between Nucleation of CO Bubbles and Mass Transfer of Phosphorus in Liquid Iron Alloys

    NASA Astrophysics Data System (ADS)

    Gu, Kezhuan; Dogan, Neslihan; Coley, Kenneth S.

    2018-06-01

    The current paper seeks to demonstrate the general applicability of the authors' recently developed treatment of surface renewal during decarburization of Fe-C-S alloys and its effect on the mass transport of phosphorus in the metal phase. The proposed model employs a quantitative model of CO bubble nucleation in the metal to predict the rate of surface renewal, which can then in turn be used to predict the mass-transfer coefficient for phosphorus. A model of mixed transport control in the slag and metal phases was employed to investigate the dephosphorization kinetics between a liquid iron alloy and oxidizing slag. Based on previous studies of the mass-transfer coefficient of FeO in the slag, it was possible to separate the mass transfer coefficient of phosphorus in metal phase, km , from the overall mass-transfer coefficient k_{{o}} . Using this approach, km was investigated under a wide range of conditions and shown to be represented reasonably by the mechanism proposed. The mass-transfer model was tested against results from the literature over a wide range of conditions. The analysis showed that the FeO content in the slag, silicon in the metal and the experimental temperature have strong impact on, km , almost entirely because of their effect on decarburization behavior.

  17. An Assessment of the General Applicability of the Relationship Between Nucleation of CO Bubbles and Mass Transfer of Phosphorus in Liquid Iron Alloys

    NASA Astrophysics Data System (ADS)

    Gu, Kezhuan; Dogan, Neslihan; Coley, Kenneth S.

    2018-02-01

    The current paper seeks to demonstrate the general applicability of the authors' recently developed treatment of surface renewal during decarburization of Fe-C-S alloys and its effect on the mass transport of phosphorus in the metal phase. The proposed model employs a quantitative model of CO bubble nucleation in the metal to predict the rate of surface renewal, which can then in turn be used to predict the mass-transfer coefficient for phosphorus. A model of mixed transport control in the slag and metal phases was employed to investigate the dephosphorization kinetics between a liquid iron alloy and oxidizing slag. Based on previous studies of the mass-transfer coefficient of FeO in the slag, it was possible to separate the mass transfer coefficient of phosphorus in metal phase, km , from the overall mass-transfer coefficient k_{{o}} . Using this approach, km was investigated under a wide range of conditions and shown to be represented reasonably by the mechanism proposed. The mass-transfer model was tested against results from the literature over a wide range of conditions. The analysis showed that the FeO content in the slag, silicon in the metal and the experimental temperature have strong impact on, km , almost entirely because of their effect on decarburization behavior.

  18. Irradiance attenuation coefficient in a stratified ocean - A local property of the medium

    NASA Technical Reports Server (NTRS)

    Gordon, H. R.

    1980-01-01

    The influence of optically important constituents of water on the absorption (a) and scattering (b) coefficients and the backscattering probability is considered, with emphasis placed on measuring the volume scattering function (B/theta/). Two stratification models are examined; one in which the phase function (B(theta)/b) is depth independent and only b/c is allowed to vary with optical depth, and the other in which both b/c and the phase function depend on depth. The results demonstrate that Gordon's (1977) technique of estimating a and b is applicable without change to a stratified ocean.

  19. A detailed investigation of proposed gas-phase syntheses of ammonia in dense interstellar clouds

    NASA Technical Reports Server (NTRS)

    Herbst, Eric; Defrees, D. J.; Mclean, A. D.

    1987-01-01

    The initial reactions of the Herbst and Klemperer (1973) and the Dalgarno (1974) schemes (I and II, respectively) for the gas-phase synthesis of ammonia in dense interstellar clouds were investigated. The rate of the slightly endothermic reaction between N(+) and H2 to yield NH(+) and H (scheme I) under interstellar conditions was reinvestigated under thermal and nonthermal conditions based on laboratory data. It was found that the relative importance of this reaction in synthesizing ammonia is determined by how the laboratory data at low temperature are interpreted. On the other hand, the exothermic reaction between N and H3(+) to form NH2(+) + H (scheme II) was calculated to possess significant activation energy and, therefore, to have a negligible rate coefficient under interstellar conditions. Consequently, this reaction cannot take place appreciably in interstellar clouds.

  20. Discharge, Relaxation, and Charge Model for the Lithium Trivanadate Electrode: Reactions, Phase Change, and Transport

    DOE PAGES

    Brady, Nicholas W.; Zhang, Qing; Knehr, K. W.; ...

    2016-10-26

    The electrochemical behavior of lithium trivanadate (LiV 3O 8) during lithiation, delithiation, and voltage recovery experiments is simulated using a crystal-scale model that accounts for solid-state diffusion, charge-transfer kinetics, and phase transformations. The kinetic expression for phase change was modeled using an approach inspired by the Avrami formulation for nucleation and growth. Numerical results indicate that the solid-state diffusion coefficient of lithium in LiV 3O 8 is ~ 10 -13 cm 2 s -1 and the equilibrium compositions in the two phase region (~2.5 V) are Li 2.5V 3O 8:Li 4V 3O 8. Agreement between the simulated and experimental resultsmore » is excellent. Relative to the lithiation curves, the experimental delithiation curves show significantly less overpotential and at low levels of lithiation (end of charge). Simulations are only able to capture this result by assuming that the solid-state mass-transfer resistance is less during delithiation. The proposed rationale for this difference is that the (100) face is inactive during lithiation, but active during delithiation. Finally, by assuming non-instantaneous phase-change kinetics, estimates are made for the overpotential due to imperfect phase change (supersaturation).« less

  1. Is the Reaction Equilibrium Composition in Non-ideal Mixtures Uniquely Determined by the Initial Composition?

    NASA Astrophysics Data System (ADS)

    Sefcik, Jan

    1998-05-01

    Reaction equilibrium can be mathematically described by the equilibrium equation and the reaction equilibrium composition can be calculated by solving this equation. It can be proved by non-elementary thermodynamic arguments that for a generic system with given initial composition, temperature and pressure there is a unique stable equilibrium state corresponding to the global minimum of the Gibbs free energy function. However, when the concept of equilibrium is introduced in undergraduate chemistry and chemical engineering courses, such arguments are generally not accessible. When there is a single reaction equilibrium among mixture components and the components form an ideal mixture, it has been demonstrated by a simple, elegant mathematical argument that there is a unique composition satisfying the equilibrium equation. It has been also suggested that this particular argument extends to non-ideal mixtures by simply incorporating activity coefficients. We show that the argument extension to non-ideal systems is not generally valid. Increasing non-ideality can result in non-monotonicity of the function crucial for the simple uniqueness argument, and only later it leads to non-uniqueness and hence phase separation. The main feature responsible for this is a composition dependence of activity coefficients in non-ideal mixtures.

  2. Viscous friction between crystalline and amorphous phase of dragline silk.

    PubMed

    Patil, Sandeep P; Xiao, Senbo; Gkagkas, Konstantinos; Markert, Bernd; Gräter, Frauke

    2014-01-01

    The hierarchical structure of spider dragline silk is composed of two major constituents, the amorphous phase and crystalline units, and its mechanical response has been attributed to these prime constituents. Silk mechanics, however, might also be influenced by the resistance against sliding of these two phases relative to each other under load. We here used atomistic molecular dynamics (MD) simulations to obtain friction forces for the relative sliding of the amorphous phase and crystalline units of Araneus diadematus spider silk. We computed the coefficient of viscosity of this interface to be in the order of 10(2) Ns/m(2) by extrapolating our simulation data to the viscous limit. Interestingly, this value is two orders of magnitude smaller than the coefficient of viscosity within the amorphous phase. This suggests that sliding along a planar and homogeneous surface of straight polyalanine chains is much less hindered than within entangled disordered chains. Finally, in a simple finite element model, which is based on parameters determined from MD simulations including the newly deduced coefficient of viscosity, we assessed the frictional behavior between these two components for the experimental range of relative pulling velocities. We found that a perfectly relative horizontal motion has no significant resistance against sliding, however, slightly inclined loading causes measurable resistance. Our analysis paves the way towards a finite element model of silk fibers in which crystalline units can slide, move and rearrange themselves in the fiber during loading.

  3. Viscous Friction between Crystalline and Amorphous Phase of Dragline Silk

    PubMed Central

    Patil, Sandeep P.; Xiao, Senbo; Gkagkas, Konstantinos; Markert, Bernd; Gräter, Frauke

    2014-01-01

    The hierarchical structure of spider dragline silk is composed of two major constituents, the amorphous phase and crystalline units, and its mechanical response has been attributed to these prime constituents. Silk mechanics, however, might also be influenced by the resistance against sliding of these two phases relative to each other under load. We here used atomistic molecular dynamics (MD) simulations to obtain friction forces for the relative sliding of the amorphous phase and crystalline units of Araneus diadematus spider silk. We computed the coefficient of viscosity of this interface to be in the order of 102 Ns/m2 by extrapolating our simulation data to the viscous limit. Interestingly, this value is two orders of magnitude smaller than the coefficient of viscosity within the amorphous phase. This suggests that sliding along a planar and homogeneous surface of straight polyalanine chains is much less hindered than within entangled disordered chains. Finally, in a simple finite element model, which is based on parameters determined from MD simulations including the newly deduced coefficient of viscosity, we assessed the frictional behavior between these two components for the experimental range of relative pulling velocities. We found that a perfectly relative horizontal motion has no significant resistance against sliding, however, slightly inclined loading causes measurable resistance. Our analysis paves the way towards a finite element model of silk fibers in which crystalline units can slide, move and rearrange themselves in the fiber during loading. PMID:25119288

  4. Tribological and microstructural characteristics of ion-nitrided steels

    NASA Technical Reports Server (NTRS)

    Spalvins, T.

    1983-01-01

    Three steels AISI 4140, AISI 4340 and AISI 304 stainless steel were ion nitrided in a plasma consisting of a 75:25 mixture of H2:N2, sometimes with a trace of CH4. Their surface topography was characterized by SEM and two distinct compound phases were identified: the gamma and the epsilon. The core-case hardness profiles were also established. The low Cr alloy steels have an extended diffusion zone in contrast to the 304 stainless steels which have a sharp interface. The depth of ion-nitriding is increased as the Cr content is decreased. Friction tests reveal that the gamma surface phase has a lower coefficient of friction than the epsilon phase. The lowest coefficient of friction is achieved when both the rider and the specimen surface are ion nitrided.

  5. Multicomponent phase-field model for extremely large partition coefficients

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Welland, Michael J.; Wolf, Dieter; Guyer, Jonathan E.

    2014-01-01

    We develop a multicomponent phase-field model specially formulated to robustly simulate concentration variations from molar to atomic magnitudes across an interlace, i.e., partition coefficients in excess of 10±23 such as may be the case with species which are predominant in one phase and insoluble in the other. Substitutional interdiffusion on a normal lattice and concurrent interstitial diffusion are included. The composition in the interlace follows the approach of Kim. Kim, and Suzuki [Phys. Rev. E 60, 7186 (1999)] and is compared to that of Wheeler, Boettinger, and McFadden [Phys. Rev. A 45, 7424 (1992)] in the context of large partitioning.more » The model successfully reproduces analytical solutions for binary diffusion couples and solute trapping for the demonstrated cases of extremely large partitioning.« less

  6. Influence of indoor environmental factors on mass transfer parameters and concentrations of semi-volatile organic compounds.

    PubMed

    Wei, Wenjuan; Mandin, Corinne; Ramalho, Olivier

    2018-03-01

    Semi-volatile organic compounds (SVOCs) in indoor environments can partition among the gas phase, airborne particles, settled dust, and available surfaces. The mass transfer parameters of SVOCs, such as the mass transfer coefficient and the partition coefficient, are influenced by indoor environmental factors. Subsequently, indoor SVOC concentrations and thus occupant exposure can vary depending on environmental factors. In this review, the influence of six environmental factors, i.e., indoor temperature, humidity, ventilation, airborne particle concentration, source loading factor, and reactive chemistry, on the mass transfer parameters and indoor concentrations of SVOCs was analyzed and tentatively quantified. The results show that all mass transfer parameters vary depending on environmental factors. These variations are mostly characterized by empirical equations, particularly for humidity. Theoretical calculations of these parameters based on mass transfer mechanisms are available only for the emission of SVOCs from source surfaces when airborne particles are not present. All mass transfer parameters depend on the temperature. Humidity influences the partition of SVOCs among different phases and is associated with phthalate hydrolysis. Ventilation has a combined effect with the airborne particle concentration on SVOC emission and their mass transfer among different phases. Indoor chemical reactions can produce or eliminate SVOCs slowly. To better model the dynamic SVOC concentration indoors, the present review suggests studying the combined effect of environmental factors in real indoor environments. Moreover, interactions between indoor environmental factors and human activities and their influence on SVOC mass transfer processes should be considered. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Detection of Cardiac Abnormalities from Multilead ECG using Multiscale Phase Alternation Features.

    PubMed

    Tripathy, R K; Dandapat, S

    2016-06-01

    The cardiac activities such as the depolarization and the relaxation of atria and ventricles are observed in electrocardiogram (ECG). The changes in the morphological features of ECG are the symptoms of particular heart pathology. It is a cumbersome task for medical experts to visually identify any subtle changes in the morphological features during 24 hours of ECG recording. Therefore, the automated analysis of ECG signal is a need for accurate detection of cardiac abnormalities. In this paper, a novel method for automated detection of cardiac abnormalities from multilead ECG is proposed. The method uses multiscale phase alternation (PA) features of multilead ECG and two classifiers, k-nearest neighbor (KNN) and fuzzy KNN for classification of bundle branch block (BBB), myocardial infarction (MI), heart muscle defect (HMD) and healthy control (HC). The dual tree complex wavelet transform (DTCWT) is used to decompose the ECG signal of each lead into complex wavelet coefficients at different scales. The phase of the complex wavelet coefficients is computed and the PA values at each wavelet scale are used as features for detection and classification of cardiac abnormalities. A publicly available multilead ECG database (PTB database) is used for testing of the proposed method. The experimental results show that, the proposed multiscale PA features and the fuzzy KNN classifier have better performance for detection of cardiac abnormalities with sensitivity values of 78.12 %, 80.90 % and 94.31 % for BBB, HMD and MI classes. The sensitivity value of proposed method for MI class is compared with the state-of-art techniques from multilead ECG.

  8. Composition-microstructure-property relationships in dual phase bulk magnetoelectric composite

    NASA Astrophysics Data System (ADS)

    Islam, Rashed Adnan

    The coexistence of coupled electrical and magnetic properties in the "magnetoelectric" material has led to the possibility of developing smarter and smaller electronic components. In order to make this possibility a reality, significant efforts are required to understand the science of magnetoelectric (ME) behavior and apply this understanding to develop higher sensitivity material. The primary aims of this thesis are to identify the role of composition, microstructural variables, composite geometry, texturing, post sintering heat treatment, and nanoscale assembly on ME coefficient. The overall objective is to synthesize, characterize and utilize a high ME coefficient composite. The desired range of ME coefficient in the sintered composite is more than 1.5 V/cm.Oe. At first, a piezoelectric composition in the system of Pb(Zr,Ti)O 3 - Pb[(Zn,Ni)1/3Nb2/3]O3 was designed and synthesized which has high energy density (d.g) parameter of 18456.2 x 10-15m2/N and high g constant of 83.1 V-m/N in order to use it as the matrix in piezoelectric---magnetostrictive composite. Secondly it was found that soft piezoelectric phase shows much better magnetoelectric response. The magnetoelectric coefficient for Pb(Zr 0.52Ti0.48)O3 - 15% Pb(Zn1/3Nb 2/3)O3 [PZT - 15 PZN] - 20% Ni0.8Zn 0.2Fe2O4 was found to be around 186 mV/cm.Oe. Thridly, soft magnetic phase with lower coercivity and higher magnetization was found to be suitable for high ME coefficient. Zinc doped Ni-ferrite has higher resistivity, permeability, magnetization and it was found that with increasing Zn concentration the ME coefficient increases exhibiting maxima near 30 at% Zn (138 mV/cm.Oe). Fourthly, if the connectivity was changed from (0-3) to (2-2) which is a bilayer geometry, improved piezoelectric (d33 ˜ 80 pC/N), ferroelectric (polarization = 60 muC/cm2), magnetization (25 emu/gm) and lower coercive field (2.8 Oe) were measured. The bilayer shows an enhancement of 67% increase in ME coefficient compared to bulk composite. Finally it was found that the electrical, magnetic and magnetoelectric properties of (1-x) Pb(Zr0.52Ti0.48)O3 - xNiFe 1.9Mn0.1O4 (PZT-NFM) composites were enhanced after post-sinter annealing and aging. The thermal treatment relaxed the strain in the matrix as observed by change in PZT lattice constant from (a = 3.87A, c = 4.07 A) to (a = 4.07A, c = 4.09 A). This signifies that strain relaxation helps to enhance the ME coefficient by ˜ 50%. A trilayer composite was synthesized using pressure assisted sintering with soft phase [0.9PZT - 0.1 PZN] having grain size larger than 1mum and soft ferromagnetic phase of composition Ni0.8Cu0.2Zn 0.2Fe2O4 [NCZF]. The composite showed a high ME coefficient of 412 and 494mV/cm.Oe after sintering and annealing respectively. Optimized ferrite to PZT thickness ratio was found to be 5.33, providing ME coefficient of 525mV/cm.Oe. The ME coefficient exhibited orientation dependence with respect to applied magnetic field. Multilayering the PZT layer increased the magnitude of ME coefficient to 782mV/cm.Oe. Piezoelectric grain texturing and nano-particulate assembly techniques were incorporated with the layered geometry. It was found that with moderate texturing, d33 and ME coefficient reached up to 325 pC/N and 878 mV/cm.Oe respectively. Nano-particulate core shell assembly shows the promise for achieving large ME coefficient in the sintered composites. A systematic relationship between composition, microstructure, geometry and properties is presented which will lead towards development of high performance magnetoelectric materials. Using the particulate type ME composite developed in thesis, a high sensitivity magnetic field sensor based on piezoelectric transformer principle was fabricated and characterized. This application demonstrates the advantages of ME composites for magnetic field sensing.

  9. Measuring the complex permittivity of thin grain samples by the free-space transmission technique

    USDA-ARS?s Scientific Manuscript database

    In this paper, a numerical method for solving a higherorder model that relates the measured transmission coefficient to the permittivity of a material is used to determine the permittivity of thin grain samples. A method for resolving the phase ambiguity of the transmission coefficient is presented....

  10. The preparation of in situ doped hydrogenated amorphous silicon by homogeneous chemical vapor deposition

    NASA Astrophysics Data System (ADS)

    Meyerson, B. S.; Scott, B. A.; Wolford, D. J.

    1983-03-01

    Raman scattering, infrared absorption, conductivity measurements, electron microprobe, and secondary ion mass spectrometry (SIMS) were used to characterize boron and phosphorus doped hydrogenated amorphous silicon (a-Si:H) films prepared by Homogeneous Chemical Vapor Deposition (HOMOCVD). HOMOCVD is a thermal process which relies upon the gas phase pyrolysis of a source (silane containing up to 1.0% diborane or phosphine) to generate activated species for deposition upon a cooled substrate. Doped films prepared at 275 °C by this process were found to contain ˜12-at. % hydrogen as determined by infrared absorption. We examined dopant incorporation from the gas phase, obtaining values for a distribution coefficient CD (film dopant content/gas phase dopant concentration, atomic basis) of 0.33≤CD ≤0.63 for boron, while 0.4≤CD ≤10.75 in the limits 3.3×10-5≤PH3/SiH4≤0.004. We interpret the data as indicative of the formation of an unstable phosphorus/silicon intermediate in the gas phase, leading to the observed enhancements in CD at high gas phase phosphine content. HOMOCVD films doped at least as efficiently as their prepared counterparts, but tended to achieve higher conductivities [σ≥0.1 (Ω cm)-1 for 4.0% incorporated phosphorus] in the limit of heavy doping. Raman spectra showed no evidence of crystallinity in the doped films. Film properties (conductivity, activation energy of of conduction) have not saturated at the doping levels investigated here, making the attainment of higher ``active'' dopant levels a possibility. We attribute the observation that HOMOCVD appears more amenable to high ``active'' dopant levels than plasma techniques to the low (˜0.1 eV) thermal energy at which HOMOCVD proceeds, versus ˜10-100 eV for plasma techniques. Low substrate temperature (75 °C) doped films were prepared with initial results showing these films to dope as readily as those prepared at high temperature (T˜275 °C).

  11. Cascade flutter analysis with transient response aerodynamics

    NASA Technical Reports Server (NTRS)

    Bakhle, Milind A.; Mahajan, Aparajit J.; Keith, Theo G., Jr.; Stefko, George L.

    1991-01-01

    Two methods for calculating linear frequency domain aerodynamic coefficients from a time marching Full Potential cascade solver are developed and verified. In the first method, the Influence Coefficient, solutions to elemental problems are superposed to obtain the solutions for a cascade in which all blades are vibrating with a constant interblade phase angle. The elemental problem consists of a single blade in the cascade oscillating while the other blades remain stationary. In the second method, the Pulse Response, the response to the transient motion of a blade is used to calculate influence coefficients. This is done by calculating the Fourier Transforms of the blade motion and the response. Both methods are validated by comparison with the Harmonic Oscillation method and give accurate results. The aerodynamic coefficients obtained from these methods are used for frequency domain flutter calculations involving a typical section blade structural model. An eigenvalue problem is solved for each interblade phase angle mode and the eigenvalues are used to determine aeroelastic stability. Flutter calculations are performed for two examples over a range of subsonic Mach numbers.

  12. Effectiveness of water-air and octanol-air partition coefficients to predict lipophilic flavor release behavior from O/W emulsions.

    PubMed

    Tamaru, Shunji; Igura, Noriyuki; Shimoda, Mitsuya

    2018-01-15

    Flavor release from food matrices depends on the partition of volatile flavor compounds between the food matrix and the vapor phase. Thus, we herein investigated the relationship between released flavor concentrations and three different partition coefficients, namely octanol-water, octanol-air, and water-air, which represented the oil, water, and air phases present in emulsions. Limonene, 2-methylpyrazine, nonanal, benzaldehyde, ethyl benzoate, α-terpineol, benzyl alcohol, and octanoic acid were employed. The released concentrations of these flavor compounds from oil-in-water (O/W) emulsions were measured under equilibrium using static headspace gas chromatography. The results indicated that water-air and octanol-air partition coefficients correlated with the logarithms of the released concentrations in the headspace for highly lipophilic flavor compounds. Moreover, the same tendency was observed over various oil volume ratios in the emulsions. Our findings therefore suggest that octanol-air and water-air partition coefficients can be used to predict the released concentration of lipophilic flavor compounds from O/W emulsions. Copyright © 2017 Elsevier Ltd. All rights reserved.

  13. Flocking from a quantum analogy: spin-orbit coupling in an active fluid

    NASA Astrophysics Data System (ADS)

    Loewe, Benjamin; Souslov, Anton; Goldbart, Paul M.

    2018-01-01

    Systems composed of strongly interacting self-propelled particles can form a spontaneously flowing polar active fluid. The study of the connection between the microscopic dynamics of a single such particle and the macroscopic dynamics of the fluid can yield insights into experimentally realizable active flows, but this connection is well understood in only a few select cases. We introduce a model of self-propelled particles based on an analogy with the motion of electrons that have strong spin-orbit coupling. We find that, within our model, self-propelled particles are subject to an analog of the Heisenberg uncertainty principle that relates translational and rotational noise. Furthermore, by coarse-graining this microscopic model, we establish expressions for the coefficients of the Toner-Tu equations—the hydrodynamic equations that describe an active fluid composed of these ‘active spins.’ The connection between stochastic self-propelled particles and quantum particles with spin may help realize exotic phases of matter using active fluids via analogies with systems composed of strongly correlated electrons.

  14. Effective diffusion coefficients of gas mixture in heavy oil under constant-pressure conditions

    NASA Astrophysics Data System (ADS)

    Li, Huazhou Andy; Sun, Huijuan; Yang, Daoyong

    2017-05-01

    We develop a method to determine the effective diffusion coefficient for each individual component of a gas mixture in a non-volatile liquid (e.g., heavy oil) at high pressures with compositional analysis. Theoretically, a multi-component one-way diffusion model is coupled with the volume-translated Peng-Robinson equation of state to quantify the mass transfer between gas and liquid (e.g., heavy oil). Experimentally, the diffusion tests have been conducted with a PVT setup for one pure CO2-heavy oil system and one C3H8-CO2-heavy oil system under constant temperature and pressure, respectively. Both the gas-phase volume and liquid-phase swelling effect are simultaneously recorded during the measurement. As for the C3H8-CO2-heavy oil system, the gas chromatography method is employed to measure compositions of the gas phase at the beginning and end of the diffusion measurement, respectively. The effective diffusion coefficients are then determined by minimizing the discrepancy between the measured and calculated gas-phase composition at the end of diffusion measurement. The newly developed technique can quantify the contributions of each component of mixture to the bulk mass transfer from gas into liquid. The effective diffusion coefficient of C3H8 in the C3H8-CO2 mixture at 3945 ± 20 kPa and 293.85 K, i.e., 18.19 × 10^{ - 10} {{m}}^{ 2} / {{s}}, is found to be much higher than CO2 at 3950 ± 18 kPa and 293.85 K, i.e., 8.68 × 10^{ - 10} {{m}}^{ 2} / {{s}}. In comparison with pure CO2, the presence of C3H8 in the C3H8-CO2 mixture contributes to a faster diffusion of CO2 from the gas phase into heavy oil and consequently a larger swelling factor of heavy oil.

  15. International Laser Radar Conference (16th) held at the Massachusetts Institute of Technology, Cambridge, Massachusetts on 20-24 July 1992. Part 1

    DTIC Science & Technology

    1993-07-24

    orders smaller than the Rayleigh cross section. We estimated the extinction coefficients of the Pinatubo volcanic aerosol in the stratosphere using a Raman...to a common aerosol parameter (e.g., backscatter coefficients at selected CO2 wavelengths), have all led to similar estimated values of that...increase only as -r 2 . During this phase, therefore, the backscatter coefficient of a coagulating aerosol population decreases as -r- The maximum

  16. Effective inertial coefficient for the dinuclear regime of the exotic decay of nuclei

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Duarte, S.B.; Goncalves, M.G.

    Geometric and incompressibility constraint relations are used explicitly in reducing the number of collective variables of the dinuclear phase of the fissioning system to calculate the barrier penetrability factor. Consistently, we define an effective inertial coefficient for the relative motion of the fissioning system. With this inertial coefficient, half-lives of the exotic and alpha decays are successfully reproduced for all available experimental data, using only one well-controlled nuclear parameter, the nuclear radius constant. {copyright} {ital 1996 The American Physical Society.}

  17. Modeling of the Inter-phase Mass Transfer during Cosolvent-Enhanced NAPL Remediation

    NASA Astrophysics Data System (ADS)

    Agaoglu, B.; Scheytt, T. J.; Copty, N. K.

    2012-12-01

    This study investigates the factors influencing inter-phase mass transfer during cosolvent-enhanced NAPL remediation and the ability of the REV (Representative Elementary Volume) modeling approach to simulate these processes. The NAPLs considered in this study consist of pure toluene, pure benzene and known mixtures of these two compounds, while ethanol-water mixtures were selected as the remedial flushing solutions. Batch tests were performed to identify both the equilibrium and non-equilibrium properties of the multiphase system. A series of column flushing experiments involving different NAPLs were conducted for different ethanol contents in the flushing solution and for different operational parameters. Experimental results were compared to numerical simulations obtained with the UTCHEM multiphase flow simulator (Delshad et al., 1996). Results indicate that the velocity of the flushing solution is a major parameter influencing the inter-phase mass transport processes at the pore scale. Depending on the NAPL composition and porous medium properties, the remedial solution may follow preferential flow paths and be subject to reduced contact with the NAPL. This leads to a steep decrease in the apparent mass transfer coefficient. Correlations of the apparent time-dependent mass transfer coefficient as a function of flushing velocity are developed for various porous media. Experimental results also show that the NAPL mass transfer coefficient into the cosolvent solution increases when the NAPL phase becomes mobile. This is attributed to the increase in pore scale contact area between NAPL and the remedial solution when NAPL mobilization occurs. These results suggest the need to define a temporal and spatially variable mass transfer coefficient of the NAPL into the cosolvent solution to reflect the occurrence of subscale preferential flow paths and the transient bypassing of the NAPL mass. The implications of these findings on field scale NAPL remediation with cosolvents are discussed.

  18. Physicochemical properties/descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. Part 1. Partitioning between octanol and air.

    PubMed

    Raevsky, O A; Grigor'ev, V J; Raevskaja, O E; Schaper, K-J

    2006-06-01

    QSPR analyses of a data set containing experimental partition coefficients in the three systems octanol-water, water-gas, and octanol-gas for 98 chemicals have shown that it is possible to calculate any partition coefficient in the system 'gas phase/octanol/water' by three different approaches: (1) from experimental partition coefficients obtained in the corresponding two other subsystems. However, in many cases these data may not be available. Therefore, a solution may be approached (2), a traditional QSPR analysis based on e.g. HYBOT descriptors (hydrogen bond acceptor and donor factors, SigmaCa and SigmaCd, together with polarisability alpha, a steric bulk effect descriptor) and supplemented with substructural indicator variables. (3) A very promising approach which is a combination of the similarity concept and QSPR based on HYBOT descriptors. In this approach observed partition coefficients of structurally nearest neighbours of a compound-of-interest are used. In addition, contributions arising from differences in alpha, SigmaCa, and SigmaCd values between the compound-of-interest and its nearest neighbour(s), respectively, are considered. In this investigation highly significant relationships were obtained by approaches (1) and (3) for the octanol/gas phase partition coefficient (log Log).

  19. Global minimum profile error (GMPE) - a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions.

    PubMed

    Duong, Minh V; Nguyen, Hieu T; Mai, Tam V-T; Huynh, Lam K

    2018-01-03

    Master equation/Rice-Ramsperger-Kassel-Marcus (ME/RRKM) has shown to be a powerful framework for modeling kinetic and dynamic behaviors of a complex gas-phase chemical system on a complicated multiple-species and multiple-channel potential energy surface (PES) for a wide range of temperatures and pressures. Derived from the ME time-resolved species profiles, the macroscopic or phenomenological rate coefficients are essential for many reaction engineering applications including those in combustion and atmospheric chemistry. Therefore, in this study, a least-squares-based approach named Global Minimum Profile Error (GMPE) was proposed and implemented in the MultiSpecies-MultiChannel (MSMC) code (Int. J. Chem. Kinet., 2015, 47, 564) to extract macroscopic rate coefficients for such a complicated system. The capability and limitations of the new approach were discussed in several well-defined test cases.

  20. Thermodynamic assessment of oxygen diffusion in non-stoichiometric UO2±x from experimental data and Frenkel pair modeling

    NASA Astrophysics Data System (ADS)

    Berthinier, C.; Rado, C.; Chatillon, C.; Hodaj, F.

    2013-02-01

    The self and chemical diffusion of oxygen in the non-stoichiometric domain of the UO2 compound is analyzed from the point of view of experimental determinations and modeling from Frenkel pair defects. The correlation between the self-diffusion and the chemical diffusion coefficients is analyzed using the Darken coefficient calculated from a thermodynamic description of the UO2±x phase. This description was obtained from an optimization of thermodynamic and phase diagram data and modeling with different point defects, including the Frenkel pair point defects. The proposed diffusion coefficients correspond to the 300-2300 K temperature range and to the full composition range of the non stoichiometric UO2 compound. These values will be used for the simulation of the oxidation and ignition of the uranium carbide in different oxygen atmospheres that starts at temperatures as low as 400 K.

  1. Advanced Optical Fiber Communications Systems

    DTIC Science & Technology

    1994-08-31

    phase locking . The PZT port has a tuning coefficient of 3.4 MHz/V. The time constants of the optical phase - locked loop ( OPLL ) filter’s pole and zero are... with the PSK receiver optical phase -I-ocked loop ( OPLL ). As we increased nz in our experiments, the larger signal fluctuations made it increasingly... lasers , since a phase - locked loop is 114 I not required for the DPSK receiver (unlike

  2. Determination of partition coefficients of biomolecules in a microfluidic aqueous two phase system platform using fluorescence microscopy.

    PubMed

    Silva, D F C; Azevedo, A M; Fernandes, P; Chu, V; Conde, J P; Aires-Barros, M R

    2017-03-03

    Aqueous two phase systems (ATPS) offer great potential for selective separation of a wide range of biomolecules by exploring differences in molecular solubility in each of the two immiscible phases. However, ATPS use has been limited due to the difficulty in predicting the behavior of a given biomolecule in the partition environment together with the empirical and time-consuming techniques that are used for the determination of partition and extraction parameters. In this work, a fast and novel technique based on a microfluidic platform and using fluorescence microscopy was developed to determine the partition coefficients of biomolecules in different ATPS. This method consists of using a microfluidic device with a single microchannel and three inlets. In two of the inlets, solutions containing the ATPS forming components were loaded while the third inlet was fed with the FITC tagged biomolecule of interest prepared in milli-Q water. Using fluorescence microscopy, it was possible to follow the location of the FITC-tagged biomolecule and, by simply varying the pumping rates of the solutions, to quickly test a wide variety of ATPS compositions. The ATPS system is allowed 4min for stabilization and fluorescence micrographs are used to determine the partition coefficient.The partition coefficients obtained were shown to be consistent with results from macroscale ATPS partition. This process allows for faster screening of partition coefficients using only a few microliters of material for each ATPS composition and is amenable to automation. The partitioning behavior of several biomolecules with molecular weights (MW) ranging from 5.8 to 150kDa, and isoelectric points (pI) ranging from 4.7 to 6.4 was investigated, as well as the effect of the molecular weight of the polymer ATPS component. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Quantum chemical calculations to determine partitioning coefficients for HgCl2 on iron-oxide aerosols.

    PubMed

    Tacey, Sean A; Xu, Lang; Szilvási, Tibor; Schauer, James J; Mavrikakis, Manos

    2018-04-30

    Gas-to-particle phase partitioning controls the pathways for oxidized mercury deposition from the atmosphere to the Earth's surface. The propensity of oxidized mercury species to transition between these two phases is described by the partitioning coefficient (K p ). Experimental measurements of K p values for HgCl 2 in the presence of atmospheric aerosols are difficult and time-consuming. Quantum chemical calculations, therefore, offer a promising opportunity to efficiently estimate partitioning coefficients for HgCl 2 on relevant aerosols. In this study, density functional theory (DFT) calculations are used to predict K p values for HgCl 2 on relevant iron-oxide surfaces. The model is first verified using a NaCl(100) surface, showing good agreement between the calculated (2.8) and experimental (29-43) dimensionless partitioning coefficients at room temperature. Then, the methodology is applied to six atmospherically relevant terminations of α-Fe 2 O 3 (0001): OH-Fe-R, (OH) 3 -Fe-R, (OH) 3 -R, O-Fe-R, Fe-O 3 -R, and O 3 -R (where R denotes bulk ordering). The OH-Fe-R termination is predicted to be the most stable under typical atmospheric conditions, and on this surface termination, a dimensionless HgCl 2 K p value of 5.2 × 10 3 at 295 K indicates a strong preference for the particle phase. This work demonstrates DFT as a promising approach to obtain partitioning coefficients, which can lead to improved models for the transport of mercury, as well as for other atmospheric pollutant species, through and between the anthroposphere and troposphere. Copyright © 2018 Elsevier B.V. All rights reserved.

  4. From air to clothing: characterizing the accumulation of semi-volatile organic compounds to fabrics in indoor environments.

    PubMed

    Saini, A; Okeme, J O; Mark Parnis, J; McQueen, R H; Diamond, M L

    2017-05-01

    Uptake kinetics of semi-volatile organic compounds (SVOCs) present indoors, namely phthalates and halogenated flame retardants (HFRs), were characterized for cellulose-based cotton and rayon fabrics. Cotton and rayon showed similar accumulation of gas- and particle-phase SVOCs, when normalized to planar surface area. Accumulation was 3-10 times greater by rayon than cotton, when normalized to Brunauer-Emmett-Teller (BET) specific surface area which suggests that cotton could have a longer linear uptake phase than rayon. Linear uptake rates of eight consistently detected HFRs over 56 days of 0.35-0.92 m 3 /day.dm 2 planar surface area and mass transfer coefficients of 1.5-3.8 m/h were statistically similar for cotton and rayon and similar to those for uptake to passive air sampling media. These results suggest air-side controlled uptake and that, on average, 2 m 2 of clothing typically worn by a person would sequester the equivalent of the chemical content in 100 m 3 of air per day. Distribution coefficients between fabric and air (K') ranged from 6.5 to 7.7 (log K') and were within the range of partition coefficients measured for selected phthalates as reported in the literature. The distribution coefficients were similar for low molecular weight HFRs, and up to two orders of magnitude lower than the equilibrium partition coefficients estimated using the COSMO-RS model. Based on the COSMO-RS model, time to reach 95% of equilibrium for PBDEs between fabric and gas-phase compounds ranged from 0.1 to >10 years for low to high molecular weight HFRs. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  5. Application of the Junge- and Pankow-equation for estimating indoor gas/particle distribution and exposure to SVOCs

    NASA Astrophysics Data System (ADS)

    Salthammer, Tunga; Schripp, Tobias

    2015-04-01

    In the indoor environment, distribution and dynamics of an organic compound between gas phase, particle phase and settled dust must be known for estimating human exposure. This, however, requires a detailed understanding of the environmentally important compound parameters, their interrelation and of the algorithms for calculating partitioning coefficients. The parameters of major concern are: (I) saturation vapor pressure (PS) (of the subcooled liquid); (II) Henry's law constant (H); (III) octanol/water partition coefficient (KOW); (IV) octanol/air partition coefficient (KOA); (V) air/water partition coefficient (KAW) and (VI) settled dust properties like density and organic content. For most of the relevant compounds reliable experimental data are not available and calculated gas/particle distributions can widely differ due to the uncertainty in predicted Ps and KOA values. This is not a big problem if the target compound is of low (<10-6 Pa) or high (>10-2 Pa) volatility, but in the intermediate region even small changes in Ps or KOA will have a strong impact on the result. Moreover, the related physical processes might bear large uncertainties. The KOA value can only be used for particle absorption from the gas phase if the organic portion of the particle or dust is high. The Junge- and Pankow-equation for calculating the gas/particle distribution coefficient KP do not consider the physical and chemical properties of the particle surface area. It is demonstrated by error propagation theory and Monte-Carlo simulations that parameter uncertainties from estimation methods for molecular properties and variations of indoor conditions might strongly influence the calculated distribution behavior of compounds in the indoor environment.

  6. A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

    USGS Publications Warehouse

    Plummer, Niel; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.

    1988-01-01

    The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

  7. A theoretical study on the impact of particle scattering on the channel characteristics of underwater optical communication system

    NASA Astrophysics Data System (ADS)

    Sahu, Sanjay Kumar; Shanmugam, Palanisamy

    2018-02-01

    Scattering by water molecules and particulate matters determines the path and distance of photon propagation in underwater medium. Consequently, photon angle of scattering (given by scattering phase function) requires to be considered in addition to the extinction coefficient of the aquatic medium governed by the absorption and scattering coefficients in channel characterization for an underwater wireless optical communication (UWOC) system. This study focuses on analyzing the received signal power and impulse response of UWOC channel based on Monte-Carlo simulations for different water types, link distances, link geometries and transceiver parameters. A newly developed scattering phase function (referred to as SS phase function), which represents the real water types more accurately like the Petzold phase function, is considered for quantification of the channel characteristics along with the effects of absorption and scattering coefficients. A comparison between the results simulated using various phase function models and the experimental measurements of Petzold revealed that the SS phase function model predicts values closely matching with the actual values of the Petzold's phase function, which further establishes the importance of using a correct scattering phase function model while estimating the channel capacity of UWOC system in terms of the received power and channel impulse response. Results further demonstrate a great advantage of considering the nonzero probability of receiving scattered photons in estimating channel capacity rather than considering the reception of only ballistic photons as in Beer's Law, which severely underestimates the received power and affects the range of communication especially in the scattering water column. The received power computed based on the Monte-Carlo method by considering the receiver aperture sizes and field of views in different water types are further analyzed and discussed. These results are essential for evaluating the underwater link budget and constructing different system and design parameters for an UWOC system.

  8. Determining Passive Sampler Partition Coefficients for Dissolved-phase Organic Contaminants

    EPA Science Inventory

    Passive samplers are used for environmental and analytical purposes to measure dissolved nonionic organic contaminants (NOCs) by absorption from a contaminated medium into a clean phase, usually in the form of a synthetic organic film. Recently developed passive sampler techniqu...

  9. Self-diffusion of magnesium in spinel and in equilibrium melts - Constraints on flash heating of silicates

    NASA Technical Reports Server (NTRS)

    Sheng, Y. J.; Wasserburg, G. J.; Hutcheon, I. D.

    1992-01-01

    An isotopic tracer is used to measure Mg self-diffusion in spinel and coexisting melt at bulk chemical equilibrium. The diffusion coefficients were calculated from the measured isotope profiles using a model that includes the complementary diffusion of Mg-24, Mg-25, and Mg-26 in both phases with the constraint that the Mg content of each phase is constant. The activation energy and preexponential factor for Mg self-diffusion in spinel are, respectively, 384 +/- 7 kJ and 74.6 +/- 1.1 sq cm/s. These data indicate Mg diffusion in spinel is much slower than previous estimates. The activation energy for Mg self-diffusion in coexisting melt is 343 +/- 25 kJ and the preexponential factor is 7791.9 +/- 1.3 sq cm/s. These results are used to evaluate cooling rates of plagioclase-olivine inclusions (POIs) in the Allende meteorite. Given a maximum melting temperature for POIs of about 1500 C, these results show that a 1-micron radius spinel would equilibrate isotopically with a melt within about 60 min.

  10. The isotropic-nematic phase transition of tangent hard-sphere chain fluids—Pure components

    NASA Astrophysics Data System (ADS)

    van Westen, Thijs; Oyarzún, Bernardo; Vlugt, Thijs J. H.; Gross, Joachim

    2013-07-01

    An extension of Onsager's second virial theory is developed to describe the isotropic-nematic phase transition of tangent hard-sphere chain fluids. Flexibility is introduced by the rod-coil model. The effect of chain-flexibility on the second virial coefficient is described using an accurate, analytical approximation for the orientation-dependent pair-excluded volume. The use of this approximation allows for an analytical treatment of intramolecular flexibility by using a single pure-component parameter. Two approaches to approximate the effect of the higher virial coefficients are considered, i.e., the Vega-Lago rescaling and Scaled Particle Theory (SPT). The Onsager trial function is employed to describe the orientational distribution function. Theoretical predictions for the equation of state and orientational order parameter are tested against the results from Monte Carlo (MC) simulations. For linear chains of length 9 and longer, theoretical results are in excellent agreement with MC data. For smaller chain lengths, small errors introduced by the approximation of the higher virial coefficients become apparent, leading to a small under- and overestimation of the pressure and density difference at the phase transition, respectively. For rod-coil fluids of reasonable rigidity, a quantitative comparison between theory and MC simulations is obtained. For more flexible chains, however, both the Vega-Lago rescaling and SPT lead to a small underestimation of the location of the phase transition.

  11. Lateral diffusion in model membranes is independent of the size of the hydrophobic region of molecules.

    PubMed Central

    Balcom, B J; Petersen, N O

    1993-01-01

    We have systematically investigated the probe size and shape dependence of lateral diffusion in model dimyristoyl phosphatidylcholine membranes. Linear hydrophobic polymers, which differ in length by an order of magnitude, were used to explore the effect on the lateral diffusion coefficient of hydrodynamic restrictions in the bilayer interior. The polymers employed are isoprenoid alcohols--citronellol, solanesol, and dolichol. Tracer lateral diffusion coefficients were measured by fluorescence photobleaching recovery. Despite the large difference in lengths, the nitrobenzoxadiazole labelled alcohols all diffuse at the rate of lipid self-diffusion (5.0 x 10(-12) m2 s-1, 29 degrees C) in the liquid crystal phase. Companion measurements in isotropic polymer solution, in gel phase lipid membranes and with nonpolar fluorescent polyaromatic hydrocarbons, show a marked dependence of the lateral diffusion coefficient on the probe molecule size. Our results in the liquid crystal phase are in accord with free area theory which asserts that lateral diffusion in the membrane is restricted by the surface-free area. Probe molecules which are significantly longer than the host phospholipid, seven times longer in the case of dolichol, are still restricted in their lateral motion by the surface properties of the bilayer in the liquid crystal phase. Fluorescence quenching experiments indicate that the nitrobenzoxadiazole label does not reside at the aqueous interface, although it must reside in close proximity according to the diffusion measurements. PMID:8218892

  12. Cold Heat Storage Characteristics of O/W-type Latent Heat Emulsion Including Continuum Phase of Water Treated with a Freezing Point Depression

    NASA Astrophysics Data System (ADS)

    Inaba, Hideo; Morita, Shin-Ichi

    This paper deals with flow and cold heat storage characteristics of the oil (tetradecane, C14H30, freezing point 278.9 K, Latent heat 229 kJ/kg)/water emulsion as a latent heat storage material having a low melting point. The test emulsion includes a water-urea solution as a continuum phase. The freezing point depression of the continuum phase permits enhancement of the heat transfer rate of the emulison, due to the large temperature difference between the latent heat storage material and water-urea solution. The velocity of emulsion flow and the inlet temperature of coolant in a coiled double tube heat exchanger are chosen as the experimental parameters. The pressure drop, the heat transfer coefficient of the emulsion in the coiled tube are measured in the temperture region over solid and liquid phase of the latent heat storage material. The finishing time of the cold heat storage is defined experimentally in the range of sensible and latent heat storage. It is clarified that the flow behavior of the emulsion as a non-Newtonian fluid has an important role in cold heat storage. The useful nondimentional correlation equations for the additional pressure loss coefficient, the heat transfer coefficient and the finishing time of the cold heat storage are derived in terms of Dean number and heat capacity ratio.

  13. Development and Validation of a Fatigue Assessment Scale for U.S. Construction Workers

    PubMed Central

    Zhang, Mingzong; Sparer, Emily H.; Murphy, Lauren A.; Dennerlein, Jack T.; Fang, Dongping; Katz, Jeffrey N.; Caban-Martinez, Alberto J.

    2015-01-01

    Objective To develop a fatigue assessment scale and test its reliability and validity for commercial construction workers. Methods Using a two-phased approach, we first identified items for the development of a Fatigue Assessment Scale for Construction Workers (FASCW) through review of existing scales in the scientific literature, key informant interviews (n=11) and focus groups (3 groups with 6 workers each) with construction workers. The second phase included assessment for the reliability, validity and sensitivity of the new scale using a repeated-measures study design with a convenience sample of construction workers (n=144). Results Phase one resulted in a 16-item preliminary scale that after factor analysis yielded a final 10-item scale with two sub-scales (“Lethargy” and “Bodily Ailment”).. During phase two, the FASCW and its subscales demonstrated satisfactory internal consistency (alpha coefficients were FASCW (0.91), Lethargy (0.86) and Bodily Ailment (0.84)) and acceptable test-retest reliability (Pearson Correlations Coefficients: 0.59–0.68; Intraclass Correlation Coefficients: 0.74–0.80). Correlation analysis substantiated concurrent and convergent validity. A discriminant analysis demonstrated that the FASCW differentiated between groups with arthritis status and different work hours. Conclusions The 10-item FASCW with good reliability and validity is an effective tool for assessing the severity of fatigue among construction workers. PMID:25603944

  14. Rate-Dependent Behavior of the Amorphous Phase of Spider Dragline Silk

    PubMed Central

    Patil, Sandeep P.; Markert, Bernd; Gräter, Frauke

    2014-01-01

    The time-dependent stress-strain behavior of spider dragline silk was already observed decades ago, and has been attributed to the disordered sequences in silk proteins, which compose the soft amorphous matrix. However, the actual molecular origin and magnitude of internal friction within the amorphous matrix has remained inaccessible, because experimentally decomposing the mechanical response of the amorphous matrix from the embedded crystalline units is challenging. Here, we used atomistic molecular dynamics simulations to obtain friction forces for the relative sliding of peptide chains of Araneus diadematus spider silk within bundles of these chains as a representative unit of the amorphous matrix in silk fibers. We computed the friction coefficient and coefficient of viscosity of the amorphous phase to be in the order of 10−6 Ns/m and 104 Ns/m2, respectively, by extrapolating our simulation data to the viscous limit. Finally, we used a finite element method for the amorphous phase, solely based on parameters derived from molecular dynamics simulations including the newly determined coefficient of viscosity. With this model the time scales of stress relaxation, creep, and hysteresis were assessed, and found to be in line with the macroscopic time-dependent response of silk fibers. Our results suggest the amorphous phase to be the primary source of viscosity in silk and open up the avenue for finite element method studies of silk fiber mechanics including viscous effects. PMID:24896131

  15. A pilot study of river flow prediction in urban area based on phase space reconstruction

    NASA Astrophysics Data System (ADS)

    Adenan, Nur Hamiza; Hamid, Nor Zila Abd; Mohamed, Zulkifley; Noorani, Mohd Salmi Md

    2017-08-01

    River flow prediction is significantly related to urban hydrology impact which can provide information to solve any problems such as flood in urban area. The daily river flow of Klang River, Malaysia was chosen to be forecasted in this pilot study which based on phase space reconstruction. The reconstruction of phase space involves a single variable of river flow data to m-dimensional phase space in which the dimension (m) is based on the optimal values of Cao method. The results from the reconstruction of phase space have been used in the forecasting process using local linear approximation method. From our investigation, river flow at Klang River is chaotic based on the analysis from Cao method. The overall results provide good value of correlation coefficient. The value of correlation coefficient is acceptable since the area of the case study is influence by a lot of factors. Therefore, this pilot study may be proposed to forecast daily river flow data with the purpose of providing information about the flow of the river system in urban area.

  16. Thermal effects in two-phase flow through face seals. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Basu, Prithwish

    1988-01-01

    When liquid is sealed at high temperature, it flashes inside the seal due to pressure drop and/or viscous heat dissipation. Two-phase seals generally exhibit more erratic behavior than their single phase counterparts. Thermal effects, which are often neglected in single phase seal analyses, play an important role in determining seal behavior under two-phase operation. It is necessary to consider the heat generation due to viscous shear, conduction into the seal rings and convection with the leakage flow. Analytical models developed work reasonably well at the two extremes - for low leakage rates when convection is neglected and for higher leakage rates when conduction is neglected. A preliminary model, known as the Film Coefficient Model, is presented which considers conduction and convection both, and allows continuous boiling over an extended region unlike the previous low-leakage rate model which neglects convection and always forces a discrete boiling interface. Another simplified, semi-analytical model, based on the assumption of isothermal conditions along the seal interafce, has been developed for low leakage rates. The Film Coefficient Model may be used for more accurate and realistic description.

  17. Influence of processing parameters on microstructure and biocompatibility of surface laser sintered hydroxyapatite-SiO2 composites.

    PubMed

    Kivitz, E; Görke, R; Schilling, A F; Zhang, J; Heinrich, J G

    2013-05-01

    Silica-doped hydroxyapatite (HA) is a promising material concerning biocompatibility to natural bone, bioactivity and osteoconductive characteristics. HA exhibits phase transformations during sintering which are attendant to the change in volume and thermal strain. To avoid cracks during sintering, the exact knowledge of the phase transition temperatures is necessary. The sintering behavior of HA can be improved by adding amorphous silica with a low coefficient of thermal expansion. Therefore, the phase transformations in the system HA-SiO2 were analyzed by using differential scanning calorimetry followed by quantitative phase analysis by X-ray diffraction with the Riedveld method. The maximum sintering temperature without reversible phase transformation was defined as 1265°C. In laser surface sintered (LSS) samples, amorphous SiO2 , HA, and Si-α-TCP (or α-TCP) were detected. By comparison, only crystalline phases, such as cristobalite, HA, β-TCP, and Si-α-TCP (or α-TCP), were determined after furnace sintering. Scanning electron microscopy micrographs of furnace sintered and LSS samples show the differences in the resulting microstructures. Biocompatibility was determined by measuring cell activity of osteoblasts cultivated on four laser-sintered materials in the HA-SiO2 system in comparison to normal cell culture plastic. Cell proliferation was similar on all surfaces. The level of the cell activity on day 8 varied depending on the composition of the material and increased linearly as the amorphous SiO2 content rose. Taken together a laser-based method to develop novel biocompatible HA-SiO2 ceramics with adjustable properties and possible applications as orthopedic bioceramics are discussed. Copyright © 2012 Wiley Periodicals, Inc.

  18. The Seebeck coefficient of superionic conductors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mahan, G. D.

    2015-01-28

    We present a theory of the anomalous Seebeck coefficient found in the superionic conductor Cu{sub 2}Se. It has a phase transition at T = 400 K where the cations disorder but the anions do not. This disorder gives a temperature-dependent width to the electronic states in the conduction band. This width provides the anomalous Seebeck contribution.

  19. Oceanic tide maps and spherical harmonic coefficients from Geosat altimetry

    NASA Technical Reports Server (NTRS)

    Cartwright, D. E.; Ray, R. D.; Sanchez, B. V.

    1991-01-01

    Maps and tables for the global ocean tides, 69 degree N to 68 degree S, derived from two years of Geosat altimetry are presented. Global maps of local and Greenwich admittance of the (altimetric) ocean tide, and maps of amplitude and Greenwich phase lag of the ocean tide are shown for M(sub 2), S(sub 2), N(sub 2), O(sub 1), and K(sub 1). Larger scale maps of amplitude and phases are also shown for regional areas of special interest. Spherical harmonic coefficients of the ocean tide through degree and order 8 are tabulated for the six major constituents.

  20. Statistical models of power-combining circuits for O-type traveling-wave tube amplifiers

    NASA Astrophysics Data System (ADS)

    Kats, A. M.; Klinaev, Iu. V.; Gleizer, V. V.

    1982-11-01

    The design outlined here allows for imbalances in the power of the devices being combined and for differences in phase. It is shown that the coefficient of combination is described by a beta distribution of the first type when a small number of devices are being combined and that the coefficient is asymptotically normal in relation to both the number of devices and the phase variance of the tube's output signals. Relations are derived that make it possible to calculate the efficiency of a power-combining circuit and the reproducibility of the design parameters when standard devices are used.

  1. Recursion equations in predicting band width under gradient elution.

    PubMed

    Liang, Heng; Liu, Ying

    2004-06-18

    The evolution of solute zone under gradient elution is a typical problem of non-linear continuity equation since the local diffusion coefficient and local migration velocity of the mass cells of solute zones are the functions of position and time due to space- and time-variable mobile phase composition. In this paper, based on the mesoscopic approaches (Lagrangian description, the continuity theory and the local equilibrium assumption), the evolution of solute zones in space- and time-dependent fields is described by the iterative addition of local probability density of the mass cells of solute zones. Furthermore, on macroscopic levels, the recursion equations have been proposed to simulate zone migration and spreading in reversed-phase high-performance liquid chromatography (RP-HPLC) through directly relating local retention factor and local diffusion coefficient to local mobile phase concentration. This new approach differs entirely from the traditional theories on plate concept with Eulerian description, since band width recursion equation is actually the accumulation of local diffusion coefficients of solute zones to discrete-time slices. Recursion equations and literature equations were used in dealing with same experimental data in RP-HPLC, and the comparison results show that the recursion equations can accurately predict band width under gradient elution.

  2. A Study of the Diffusion, Electrochemical Mobility and Removal of Dissolved Copper in a Saturated Porous Medium.

    DTIC Science & Technology

    1980-11-01

    aqueous solutions : use of activity coefficients in transition-state models: Geochimica et Cosmochimica Acta, v...native state at 25°C at any activity level below 10+46.0 in an aqueous solution . Because such an activity level is impossible, sodium cannot be reduced...stoichiometric coefficients . It is necessary to calculqte the activity coefficients of dissolved copper in the test solutions in order to render an

  3. Interdiffusion and reaction between pure magnesium and aluminum alloy 6061

    DOE PAGES

    Kammerer, C. C.; Fu, Mian; Zhou, Le; ...

    2015-06-01

    Using solid-to-solid couples investigation, this study characterized the reaction products evolved and quantified the diffusion kinetics when pure Mg bonded to AA6061 is subjected to thermal treatment at 300°C for 720 hours, 350°C for 360 hours, and 400°C for 240 hours. Characterization techniques include optical microscopy, scanning electron microscopy with X-ray energy dispersive spectroscopy, and transmission electron microscopy. Parabolic growth constants were determined for γ-Mg 17Al 12, β-Mg 2Al 3, and the elusive ε-phase. Similarly, the average effective interdiffusion coefficients of major constituents were calculated for Mg (ss), γ-Mg 17Al 12, β-Mg 2Al 3, and AA6061. The activation energies andmore » pre-exponential factors for both parabolic growth constant and average effective interdiffusion coefficients were computed using the Arrhenius relationship. The activation energy for growth of γ-Mg 17Al 12 was significantly higher than that for β-Mg 2Al 3 while the activation energy for interdiffusion of γ-Mg 17Al 12 was only slightly higher than that for β-Mg 2Al 3. As a result, comparisons are made between the results of this study and those of diffusion studies between pure Mg and pure Al to examine the influence of alloying additions in AA6061.« less

  4. Tribological and microstructural characteristics of ion-nitrided steels

    NASA Technical Reports Server (NTRS)

    Spalvins, T.

    1983-01-01

    Three steels AISI 4140, AISI 4340 and AISI 304 stainless steel were ion nitrided in a plasma consisting of a 75:25 mixture of H2:N2, sometimes with a trace of CH4. Their surface topography was characterized by SEM and two distinct compound phases were identified: the gamma and the epsilon. The core-case hardness profiles were also established. The low Cr alloy steels have an extended diffusion zone in contrast to the 3034 stainless steels which have a sharp interface. The depth of ion-nitriding is increased as the Cr content is decreased. Friction tests reveal that the gamma surface phase has a lower coefficient of friction than the epsilon phase. The lowest coefficient of friction is achieved when both the rider and the specimen surface are ion nitrided. Previously announced in STAR as N83-24635

  5. Diastolic chamber properties of the left ventricle assessed by global fitting of pressure-volume data: improving the gold standard of diastolic function.

    PubMed

    Bermejo, Javier; Yotti, Raquel; Pérez del Villar, Candelas; del Álamo, Juan C; Rodríguez-Pérez, Daniel; Martínez-Legazpi, Pablo; Benito, Yolanda; Antoranz, J Carlos; Desco, M Mar; González-Mansilla, Ana; Barrio, Alicia; Elízaga, Jaime; Fernández-Avilés, Francisco

    2013-08-15

    In cardiovascular research, relaxation and stiffness are calculated from pressure-volume (PV) curves by separately fitting the data during the isovolumic and end-diastolic phases (end-diastolic PV relationship), respectively. This method is limited because it assumes uncoupled active and passive properties during these phases, it penalizes statistical power, and it cannot account for elastic restoring forces. We aimed to improve this analysis by implementing a method based on global optimization of all PV diastolic data. In 1,000 Monte Carlo experiments, the optimization algorithm recovered entered parameters of diastolic properties below and above the equilibrium volume (intraclass correlation coefficients = 0.99). Inotropic modulation experiments in 26 pigs modified passive pressure generated by restoring forces due to changes in the operative and/or equilibrium volumes. Volume overload and coronary microembolization caused incomplete relaxation at end diastole (active pressure > 0.5 mmHg), rendering the end-diastolic PV relationship method ill-posed. In 28 patients undergoing PV cardiac catheterization, the new algorithm reduced the confidence intervals of stiffness parameters by one-fifth. The Jacobian matrix allowed visualizing the contribution of each property to instantaneous diastolic pressure on a per-patient basis. The algorithm allowed estimating stiffness from single-beat PV data (derivative of left ventricular pressure with respect to volume at end-diastolic volume intraclass correlation coefficient = 0.65, error = 0.07 ± 0.24 mmHg/ml). Thus, in clinical and preclinical research, global optimization algorithms provide the most complete, accurate, and reproducible assessment of global left ventricular diastolic chamber properties from PV data. Using global optimization, we were able to fully uncouple relaxation and passive PV curves for the first time in the intact heart.

  6. Determination of partition coefficients using 1 H NMR spectroscopy and time domain complete reduction to amplitude-frequency table (CRAFT) analysis.

    PubMed

    Soulsby, David; Chica, Jeryl A M

    2017-08-01

    We have developed a simple, direct and novel method for the determination of partition coefficients and partitioning behavior using 1 H NMR spectroscopy combined with time domain complete reduction to amplitude-frequency tables (CRAFT). After partitioning into water and 1-octanol using standard methods, aliquots from each layer are directly analyzed using either proton or selective excitation NMR experiments. Signal amplitudes for each compound from each layer are then extracted directly from the time domain data in an automated fashion and analyzed using the CRAFT software. From these amplitudes, log P and log D 7.4 values can be calculated directly. Phase, baseline and internal standard issues, which can be problematic when Fourier transformed data are used, are unimportant when using time domain data. Furthermore, analytes can contain impurities because only a single resonance is examined and need not be UV active. Using this approach, we examined a variety of pharmaceutically relevant compounds and determined partition coefficients that are in excellent agreement with literature values. To demonstrate the utility of this approach, we also examined salicylic acid in more detail demonstrating an aggregation effect as a function of sample loading and partition coefficient behavior as a function of pH value. This method provides a valuable addition to the medicinal chemist toolbox for determining these important constants. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  7. Kinetics of styrene biodegradation by Pseudomonas sp. E-93486.

    PubMed

    Gąszczak, Agnieszka; Bartelmus, Grażyna; Greń, Izabela

    2012-01-01

    The research into kinetics of styrene biodegradation by bacterial strain Pseudomonas sp. E-93486 coming from VTT Culture Collection (Finland) was presented in this work. Microbial growth tests in the presence of styrene as the sole carbon and energy source were performed both in batch and continuous cultures. Batch experiments were conducted for initial concentration of styrene in the liquid phase changed in the range of 5-90 g m(-3). The Haldane model was found to be the best to fit the kinetic data, and the estimated constants of the equation were: μ (m) = 0.1188 h(-1), K(S) = 5.984 mg l(-1), and K (i) = 156.6 mg l(-1). The yield coefficient mean value [Formula in text] for the batch culture was 0.72 g(dry cells weight) (g(substrate))(-1). The experiments conducted in a chemostat at various dilution rates (D = 0.035-0.1 h(-1)) made it possible to determine the value of the coefficient for maintenance metabolism m (d) = 0.0165 h(-1) and the maximum yield coefficient value [Formula in text]. Chemostat experiments confirmed the high value of yield coefficient [Formula in text] observed in the batch culture. The conducted experiments showed high activity of the examined strain in the styrene biodegradation process and a relatively low sensitivity to inhibition of its growth at higher concentrations of styrene in the solution. Such exceptional features of Pseudomonas sp. E-93486 make this bacterial strain the perfect candidate for technical applications.

  8. Analysis of Wind Tunnel Lateral Oscillatory Data of the F-16XL Aircraft

    NASA Technical Reports Server (NTRS)

    Klein, Vladislav; Murphy, Patrick C.; Szyba, Nathan M.

    2004-01-01

    Static and dynamic wind tunnel tests were performed on an 18% scale model of the F-16XL aircraft. These tests were performed over a wide range of angles of attack and sideslip with oscillation amplitudes from 5 deg. to 30 deg. and reduced frequencies from 0.073 to 0.269. Harmonic analysis was used to estimate Fourier coefficients and in-phase and out-of-phase components. For frequency dependent data from rolling oscillations, a two-step regression method was used to obtain unsteady models (indicial functions), and derivatives due to sideslip angle, roll rate and yaw rate from in-phase and out-of-phase components. Frequency dependence was found for angles of attack between 20 deg. and 50 deg. Reduced values of coefficient of determination and increased values of fit error were found for angles of attack between 35 deg. and 45 deg. An attempt to estimate model parameters from yaw oscillations failed, probably due to the low number of test cases at different frequencies.

  9. An equivalent dipole analysis of PZT ceramics and lead-free piezoelectric single crystals

    NASA Astrophysics Data System (ADS)

    Bell, Andrew J.

    2016-04-01

    The recently proposed Equivalent Dipole Model for describing the electromechanical properties of ionic solids in terms of 3 ions and 2 bonds has been applied to PZT ceramics and lead-free single crystal piezoelectric materials, providing analysis in terms of an effective ionic charge and the asymmetry of the interatomic force constants. For PZT it is shown that, as a function of composition across the morphotropic phase boundary, the dominant bond compliance peaks at 52% ZrO2. The stiffer of the two bonds shows little composition dependence with no anomaly at the phase boundary. The effective charge has a maximum value at 50% ZrO2, decreasing across the phase boundary region, but becoming constant in the rhombohedral phase. The single crystals confirm that both the asymmetry in the force constants and the magnitude of effective charge are equally important in determining the values of the piezoelectric charge coefficient and the electromechanical coupling coefficient. Both are apparently temperature dependent, increasing markedly on approaching the Curie temperature.

  10. Transport Properties of the Nuclear Pasta Phase with Quantum Molecular Dynamics

    NASA Astrophysics Data System (ADS)

    Nandi, Rana; Schramm, Stefan

    2018-01-01

    We study the transport properties of nuclear pasta for a wide range of density, temperature, and proton fractions, relevant for different astrophysical scenarios adopting a quantum molecular dynamics model. In particular, we estimate the values of shear viscosity as well as electrical and thermal conductivities by calculating the static structure factor S(q) using simulation data. In the density and temperature range where the pasta phase appears, the static structure factor shows irregular behavior. The presence of a slab phase greatly enhances the peak in S(q). However, the effect of irregularities in S(q) on the transport coefficients is not very dramatic. The values of all three transport coefficients are found to have the same orders of magnitude as found in theoretical calculations for the inner crust matter of neutron stars without the pasta phase; therefore, the values are in contrast to earlier speculations that a pasta layer might be highly resistive, both thermally and electrically.

  11. Exact solution for a two-phase Stefan problem with variable latent heat and a convective boundary condition at the fixed face

    NASA Astrophysics Data System (ADS)

    Bollati, Julieta; Tarzia, Domingo A.

    2018-04-01

    Recently, in Tarzia (Thermal Sci 21A:1-11, 2017) for the classical two-phase Lamé-Clapeyron-Stefan problem an equivalence between the temperature and convective boundary conditions at the fixed face under a certain restriction was obtained. Motivated by this article we study the two-phase Stefan problem for a semi-infinite material with a latent heat defined as a power function of the position and a convective boundary condition at the fixed face. An exact solution is constructed using Kummer functions in case that an inequality for the convective transfer coefficient is satisfied generalizing recent works for the corresponding one-phase free boundary problem. We also consider the limit to our problem when that coefficient goes to infinity obtaining a new free boundary problem, which has been recently studied in Zhou et al. (J Eng Math 2017. https://doi.org/10.1007/s10665-017-9921-y).

  12. Comparison of adsorption coefficient (K[sub oc]) for soils and HPLC retention factors of aromatic hydrocarbons using a chemically immobilized humic acid column in RP-HPLC

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Szabo, G.; Bulman, R.A.

    The determination of soil adsorption coefficients (K[sub oc]) via HPLC capacity factors (k[prime]) has been studied, including the effect of column type and mobile phase composition on the correlation between log K[sub oc] and log k[prime]. K[sub oc] values obtained by procedures other than HPLC correlate well with HPLC capacity factors determined on a chemically immobilized humic acid stationary phase, and it is suggested that this phase is a better model for the sorption onto soil or sediment than the octadecyl-, phenyl- and ethylsilica phases. By using log k[prime][sub w] a theoretical capacity factor has been obtained by extrapolation ofmore » the retention data in a binary solvent system to pure aqueous eluent. There is a better correlation between log K[sub oc] and log k[prime][sub w] than the correlation between log K[sub oc] and log k[prime].« less

  13. Structural and magnetic properties of morphotropic phase boundary involved Tb 1-xGd xFe 2 compounds

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Murtaza, Adil; Yang, Sen; Zhou, Chao

    2016-09-01

    In the present paper, structural, magnetic and magnetostrictive properties of Tb 1-xGd xFe 2 (0 <= x <= 1.0) were studied. Synchrotron x-ray diffraction (XRD) results show the non-cubic symmetry of Tb 1-xGd xFe 2 at room temperature and composition-induced crystallographic phase transition from rhombohedral phase to tetragonal phase. The Gd concentration dependent lattice parameters, lattice distortion and change of easy magnetic direction were detected by synchrotron XRD. With the Gd concentration increases, Curie temperature Tc increases while room temperature magnetization and magnetostriction coefficient lambda(111) and the anisotropy of TbFe 2 decrease. The decrease in spontaneous magnetostriction coefficient lambda(111) withmore » increasing Gd substitution can be understood on the basis of the single-ion model; the corresponding decrease of magnetostriction for Tb 1-xGd xFe 2, and the large magnetostriction value occurs on the Tb-rich side, are ascribed to decrease of lambda(111)« less

  14. Colloids as a sink for certain pharmaceuticals in the aquatic environment.

    PubMed

    Maskaoui, Khalid; Zhou, John L

    2010-05-01

    The occurrence and fate of pharmaceuticals in the aquatic environment is recognized as one of the emerging issues in environmental chemistry and as a matter of public concern. Existing data tend to focus on the concentrations of pharmaceuticals in the aqueous phase, with limited studies on their concentrations in particulate phase such as sediments. Furthermore, current water quality monitoring does not differentiate between soluble and colloidal phases in water samples, hindering our understanding of the bioavailability and bioaccumulation of pharmaceuticals in aquatic organisms. In this study, an investigation was conducted into the concentrations and phase association (soluble, colloidal, suspended particulate matter or SPM) of selected pharmaceuticals (propranolol, sulfamethoxazole, meberverine, thioridazine, carbamazepine, tamoxifen, indomethacine, diclofenac, and meclofenamic acid) in river water, effluents from sewage treatment works (STW), and groundwater in the UK. The occurrence and phase association of selected pharmaceuticals propranolol, sulfamethoxazole, meberverine, thioridazine, carbamazepine, tamoxifen, indomethacine, diclofenac, and meclofenamic acid in contrasting aquatic environments (river, sewage effluent, and groundwater) were studied. Colloids were isolated by cross-flow ultrafiltration (CFUF). Water samples were extracted by solid-phase extraction (SPE), while SPM was extracted by microwave. All sample extracts were analyzed by liquid chromatography-tandem mass spectrometry (LC-MS/MS) in the multiple reaction monitoring. Five compounds propranolol, sulfamethoxazole, carbamazepine, indomethacine, and diclofenac were detected in all samples, with carbamazepine showing the highest concentrations in all phases. The highest concentrations of these compounds were detected in STW effluents, confirming STW as a key source of these compounds in the aquatic environments. The calculation of partition coefficients of pharmaceuticals between SPM and filtrate (observed partition coefficients, Kobsp, Kobsoc), between SPM and soluble phase (intrinsic partition coefficients, Kintp, Kintoc), and between colloids and soluble phase (Kcoc) showed that intrinsic partition coefficients (Kintp, Kintoc) are between 25% and 96%, and between 18% and 82% higher than relevant observed partition coefficients values, and are much less variable. Secondly, Kcoc values are 3-4 orders of magnitude greater than Kintoc values, indicating that aquatic colloids are substantially more powerful sorbents for accumulating pharmaceuticals than sediments. Furthermore, mass balance calculations of pharmaceutical concentrations demonstrate that between 23% and 70% of propranolol, 17-62% of sulfamethoxazole, 7-58% of carbamazepine, 19-84% of indomethacine, and 9-74% of diclofenac are present in the colloidal phase. The results provide direct evidence that sorption to colloids provides an important sink for the pharmaceuticals in the aquatic environment. Such strong pharmaceutical/colloid interactions may provide a long-term storage of pharmaceuticals, hence, increasing their persistence while reducing their bioavailability in the environment. Pharmaceutical compounds have been detected not only in the aqueous phase but also in suspended particles; it is important, therefore, to have a holistic approach in future environmental fate investigation of pharmaceuticals. For example, more research is needed to assess the storage and long-term record of pharmaceutical residues in aquatic sediments by which benthic organisms will be most affected. Aquatic colloids have been shown to account for the accumulation of major fractions of total pharmaceutical concentrations in the aquatic environment, demonstrating unequivocally the importance of aquatic colloids as a sink for such residues in the aquatic systems. As aquatic colloids are abundant, ubiquitous, and highly powerful sorbents, they are expected to influence the bioavailability and bioaccumulation of such chemicals by aquatic organisms. It is therefore critical for colloids to be incorporated into water quality models for prediction and risk assessment purposes.

  15. Phase-field modeling of mixing/demixing of regular binary mixtures with a composition-dependent viscosity

    NASA Astrophysics Data System (ADS)

    Lamorgese, A.; Mauri, R.

    2017-04-01

    We simulate the mixing (demixing) process of a quiescent binary liquid mixture with a composition-dependent viscosity which is instantaneously brought from the two-phase (one-phase) to the one-phase (two-phase) region of its phase diagram. Our theoretical approach follows a standard diffuse-interface model of partially miscible regular binary mixtures wherein convection and diffusion are coupled via a nonequilibrium capillary force, expressing the tendency of the phase-separating system to minimize its free energy. Based on 2D simulation results, we discuss the influence of viscosity ratio on basic statistics of the mixing (segregation) process triggered by a rapid heating (quench), assuming that the ratio of capillary to viscous forces (a.k.a. the fluidity coefficient) is large. We show that, for a phase-separating system, at a fixed value of the fluidity coefficient (with the continuous phase viscosity taken as a reference), the separation depth and the characteristic length of single-phase microdomains decrease monotonically for increasing values of the viscosity of the dispersed phase. This variation, however, is quite small, in agreement with experimental results. On the other hand, as one might expect, at a fixed viscosity of the dispersed phase both of the above statistics increase monotonically as the viscosity of the continuous phase decreases. Finally, we show that for a mixing system the attainment of a single-phase equilibrium state by coalescence and diffusion is retarded by an increase in the viscosity ratio at a fixed fluidity for the dispersed phase. In fact, for large enough values of the viscosity ratio, a thin film of the continuous phase becomes apparent when two drops of the minority phase approach each other, which further retards coalescence.

  16. Partitioning and lipophilicity in quantitative structure-activity relationships.

    PubMed Central

    Dearden, J C

    1985-01-01

    The history of the relationship of biological activity to partition coefficient and related properties is briefly reviewed. The dominance of partition coefficient in quantitation of structure-activity relationships is emphasized, although the importance of other factors is also demonstrated. Various mathematical models of in vivo transport and binding are discussed; most of these involve partitioning as the primary mechanism of transport. The models describe observed quantitative structure-activity relationships (QSARs) well on the whole, confirming that partitioning is of key importance in in vivo behavior of a xenobiotic. The partition coefficient is shown to correlate with numerous other parameters representing bulk, such as molecular weight, volume and surface area, parachor and calculated indices such as molecular connectivity; this is especially so for apolar molecules, because for polar molecules lipophilicity factors into both bulk and polar or hydrogen bonding components. The relationship of partition coefficient to chromatographic parameters is discussed, and it is shown that such parameters, which are often readily obtainable experimentally, can successfully supplant partition coefficient in QSARs. The relationship of aqueous solubility with partition coefficient is examined in detail. Correlations are observed, even with solid compounds, and these can be used to predict solubility. The additive/constitutive nature of partition coefficient is discussed extensively, as are the available schemes for the calculation of partition coefficient. Finally the use of partition coefficient to provide structural information is considered. It is shown that partition coefficient can be a valuable structural tool, especially if the enthalpy and entropy of partitioning are available. PMID:3905374

  17. Nature of the interlayer environment in an organoclay optimized for the sequestration of dibenzo-p-dioxin.

    PubMed

    Johnston, Cliff T; Khan, Bushra; Barth, Edwin F; Chattopadhyay, Sandip; Boyd, Stephen A

    2012-09-04

    A Na-smectite clay (Na-SWy-2) was exchanged with various amounts of dimethyldioctadecylammonium bromide (DODA-Br) up to twice the cation exchange capacity (CEC). The organoclay (DODA-SWy-2) with DODA-Br added at 2 × CEC exhibited a maximum 4.2 nm d-spacing and a 31.4% carbon content, which demonstrates DODA(+) intercalation. DODA-SWy-2 was evaluated as an archetype of commercial products used to sequester hydrophobic contaminants, and the nature of the primarily C18 alkylhydrocarbon-chain interlayer environment was emhasized. Shifts in ν(CH) and CH(2) rocking band positions in DODA-SWy-2-complex FTIR-spectra indicate that DODA C18 chains were more ordered as DODA surface coverage was increased. Differential scanning calorimetry analysis indicated a DODA-SWy-2 gel-to-liquid transition temperature much lower than the melting point of crystalline DODA-Br and similar to that of aqueous DODA-Br vesicles. This suggests that the transition was governed by C18 alkyl tail-tail interactions in the clay interlamellar region. Dibenzo-p-dioxin (DD) sorption from water by DODA-SWy-2 was compared to DD sorption by the geosorbents granular activated carbon (GAC), K-exchanged saponite, and a muck soil. The linear K(l) sorption coefficients (log K(l)) from a linear fit of the sorption isotherms were 4.37 for DODA-SWy-2, 5.55 for GAC, 3.19 for muck soil, and 2.46 for K-saponite. The DD-organic-matter-normalized sorption coefficient (K(om)) was ∼2.4 times the octanol-water partition coefficient (K(ow)). This indicates that DD has a higher affinity for the nonpolar interlayer DODA organic phase than for octanol. In contrast, the K(om) for muck soil DD sorption was ~10 times less than K(ow), which reflects the higher polarity of amorphous soil organic matter relative to octanol. Enhanced DD uptake by the DODA-derived lipophilic phase in the organoclay is attributed to the low polarity, "open" C18 alkyl structure due to the physical dimensions of "v-shaped" DODA(+) molecular, and low density of the interlamellar phase (~0.50 g/cm3) density of intercalated DODA(+).

  18. Nature of the Interlayer Environment in an Organoclay Optimized for the Sequestration of Dibenzo-p-dioxin

    PubMed Central

    Johnston, Cliff T.; Khan, Bushra; Barth, Edwin F.; Chattopadhyay, Sandip; Boyd, Stephen A.

    2015-01-01

    A Na–smectite clay (Na–SWy-2) was exchanged with various amounts of dimethyldioctadecylammonium bromide (DODA-Br) up to twice the cation exchange capacity (CEC). The organoclay (DODA–SWy-2) with DODA-Br added at 2 × CEC exhibited a maximum 4.2 nm d-spacing and a 31.4% carbon content, which demonstrates DODA+ intercalation. DODA–SWy-2 was evaluated as an archetype of commercial products used to sequester hydrophobic contaminants, and the nature of the primarily C18 alkylhydrocarbon-chain interlayer environment was emhasized. Shifts in ν(CH) and CH2 rocking band positions in DODA–SWy-2-complex FTIR-spectra indicate that DODA C18 chains were more ordered as DODA surface coverage was increased. Differential scanning calorimetry analysis indicated a DODA–SWy-2 gel-to-liquid transition temperature much lower than the melting point of crystalline DODA-Br and similar to that of aqueous DODA-Br vesicles. This suggests that the transition was governed by C18 alkyl tail–tail interactions in the clay interlamellar region. Dibenzo-p-dioxin (DD) sorption from water by DODA–SWy-2 was compared to DD sorption by the geosorbents granular activated carbon (GAC), K-exchanged saponite, and a muck soil. The linear Kl sorption coefficients (log Kl) from a linear fit of the sorption isotherms were 4.37 for DODA–SWy-2, 5.55 for GAC, 3.19 for muck soil, and 2.46 for K-saponite. The DD-organic-matter-normalized sorption coefficient (Kom) was ~2.4 times the octanol–water partition coefficient (Kow). This indicates that DD has a higher affinity for the nonpolar interlayer DODA organic phase than for octanol. In contrast, the Kom for muck soil DD sorption was ~10 times less than Kow, which reflects the higher polarity of amorphous soil organic matter relative to octanol. Enhanced DD uptake by the DODA-derived lipophilic phase in the organoclay is attributed to the low polarity, “open” C18 alkyl structure due to the physical dimensions of “v-shaped” DODA+ molecular, and low density of the interlamellar phase (~0.50 g/ cm3) density of intercalated DODA+. PMID:22856528

  19. Selected retinoids: determination by isocratic normal-phase HPLC.

    PubMed

    Klvanova, J; Brtko, J

    2002-09-01

    Retinol (ROL), retinal (RAL) and retinoic acid (RA) are physiologically active forms of vitamin A. All-trans retinoic acid (ATRA) can be formed by oxidation from all-trans retinal (ATRAL). Isomerization of RA is considered to be an important metabolic pathway of retinoids. RA isomers transactivate various response pathways via their cognate nuclear receptors that act as ligand inducible transcription factors. The aim of this study was to establish a rapid and simple method for determination of ATRA, 13-cis retinoic acid (13CRA) and ATRAL by HPLC. In our laboratory, we slightly modified the method of Miyagi et al. (2001) and separated ATRA, 13CRA and ATRAL by simple isocratic normal phase HPLC. Both retinoic acid isomers and ATRAL were eluted within 13 min and all components were well resolved. The coefficients of variation (C.V.) for RAs and RAL were from 3.0 to 5.4 %.

  20. Simultaneous HPLC analysis of pseudophedrine hydrochloride, codeine phosphate, and triprolidine hydrochloride in liquid dosage forms.

    PubMed

    Manassra, Adnan; Khamis, Mustafa; El-Dakiky, Magdy; Abdel-Qader, Zuhair; Al-Rimawi, Fuad

    2010-03-11

    An HPLC method using UV detection is proposed for the simultaneous determination of pseudophedrine hydrochloride, codeine phosphate, and triprolidine hydrochloride in liquid formulation. C18 column (250mmx4.0mm) is used as the stationary phase with a mixture of methanol:acetate buffer:acetonitrile (85:5:10, v/v) as the mobile phase. The factors affecting column separation of the analytes were studied. The calibration graphs exhibited a linear concentration range of 0.06-1.0mg/ml for pseudophedrine hydrochloride, 0.02-1.0mg/ml for codeine phosphate, and 0.0025-1.0mg/ml for triprolidine hydrochloride for a sample size of 5microl with correlation coefficients of better than 0.999 for all active ingredients studied. The results demonstrate that this method is reliable, reproducible and suitable for routine use with analysis time of less than 4min. Copyright 2009 Elsevier B.V. All rights reserved.

  1. Modeling the Thermoelectric Properties of Ti5O9 Magnéli Phase Ceramics

    NASA Astrophysics Data System (ADS)

    Pandey, Sudeep J.; Joshi, Giri; Wang, Shidong; Curtarolo, Stefano; Gaume, Romain M.

    2016-11-01

    Magnéli phase Ti5O9 ceramics with 200-nm grain-size were fabricated by hot-pressing nanopowders of titanium and anatase TiO2 at 1223 K. The thermoelectric properties of these ceramics were investigated from room temperature to 1076 K. We show that the experimental variation of the electrical conductivity with temperature follows a non-adiabatic small-polaron model with an activation energy of 64 meV. In this paper, we propose a modified Heikes-Chaikin-Beni model, based on a canonical ensemble of closely spaced titanium t 2g levels, to account for the temperature dependency of the Seebeck coefficient. Modeling of the thermal conductivity data reveals that the phonon contribution remains constant throughout the investigated temperature range. The thermoelectric figure-of-merit ZT of this nanoceramic material reaches 0.3 K at 1076 K.

  2. Solid-solution aqueous-solution equilibria: thermodynamic theory and representation

    USGS Publications Warehouse

    Glynn, P.D.; Reardon, E.J.

    1990-01-01

    Thorstenson and Plummer's (1977) "stoichiometric saturation' model is reviewed, and a general relation between stoichiometric saturation Kss constants and excess free energies of mixing is derived for a binary solid-solution B1-xCxA: GE = RT[ln Kss - xln(xKCA) - (l-x)ln((l-x)KBA)]. This equation allows a suitable excess free energy function, such as Guggenheim's (1937) sub-regular function, to be fitted from experimentally determined Kss constants. Solid-phase free energies and component activity-coefficients can then be determined from one or two fitted parameters and from the endmember solubility products KBA and KCA. A general form of Lippmann's (1977,1980) "solutus equation is derived from an examination of Lippmann's (1977,1980) "total solubility product' model. Lippmann's ??II or "total solubility product' variable is used to represent graphically not only thermodynamic equilibrium states and primary saturation states but also stoichiometric saturation and pure phase saturation states. -from Authors

  3. Response surface methodology optimization of partitioning of xylanase form Aspergillus Niger by metal affinity polymer-salt aqueous two-phase systems.

    PubMed

    Fakhari, Mohamad Ali; Rahimpour, Farshad; Taran, Mojtaba

    2017-09-15

    Aqueous two phase affinity partitioning system using metal ligands was applied for partitioning and purification of xylanase produced by Aspergillus Niger. To minimization the number of experiments for the design parameters and develop predictive models for optimization of the purification process, response surface methodology (RSM) with a face-centered central composite design (CCF) has been used. Polyethylene glycol (PEG) 6000 was activated using epichlorohydrin, covalently linked to iminodiacetic acid (IDA), and the specific metal ligand Cu was attached to the polyethylene glycol-iminodiacetic acid (PEG-IDA). The influence of some experimental variables such as PEG (10-18%w/w), sodium sulfate (8-12%), PEG-IDA-Cu 2+ concentration (0-50% w/w of total PEG), pH of system (4-8) and crude enzyme loading (6-18%w/w) on xylanase and total protein partitioning coefficient, enzyme yield and enzyme specific activity were systematically evaluated. Two optimal point with high enzyme partitioning factor 10.97 and yield 79.95 (including 10% PEG, 12% Na 2 SO 4 , 50% ligand, pH 8 and 6% crude enzyme loading) and high specific activity in top phase 42.21 (including 14.73% PEG, 8.02% Na 2 SO 4 , 28.43% ligand, pH 7.7 and 6.08% crude enzyme loading) were attained. The adequacy of the RSM models was verified by a good agreement between experimental and predicted results. Copyright © 2017 Elsevier B.V. All rights reserved.

  4. Use of vancomycin silica stationary phase in packed capillary electrochromatography. II. Enantiomer separation of venlafaxine and O-desmethylvenlafaxine in human plasma.

    PubMed

    Fanali, S; Rudaz, S; Veuthey, J L; Desiderio, C

    2001-06-01

    A capillary electrochromatography method, using vancomycin chiral stationary phase packed capillary, was optimized for the simultaneous chiral separation of the antidepressant drug venlafaxine and its main active metabolite O-desmethylvenlafaxine. Simultaneous baseline enantiomeric separation of the two compounds was obtained using a mobile phase composed of 100 mM ammonium acetate buffer pH 6/water/acetonitrile (5:5:90, v/v). The electrokinetic injection for sample introduction provided a limit of quantitation for both the compounds of 0.05 microg/ml racemate concentration suitable for the analysis of venlafaxine and metabolite in biological samples. The acetonitrile mobile phase concentration was found to modulate the analytes elution times, the enantiomeric resolution and the efficiency of the separation. The column was tested for repeatability and linearity showing RSD values (%) in the range of 0.13-0.24, 2.47-3.66 and 1.35-2.50 for migration time, sample/internal standard peak area ratio and enantiomeric resolution, respectively and correlation coefficients higher than 0.9990. The method was applied to the analysis of clinical samples of patients under depression therapy showing a stereoselective metabolism for venlafaxine.

  5. Aqueous Binary Lanthanide(III) Nitrate Ln(NO3)3 Electrolytes Revisited: Extended Pitzer and Bromley Treatments

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chatterjee, Sayandev; Campbell, Emily L.; Neiner, Doinita

    To date, only limited thermodynamic models describing activity coefficients of the aqueous solutions of lanthanide ions are available. This work expands the existing experimental osmotic coefficient data obtained by classical isopiestic technique for the aqueous binary trivalent lanthanide nitrate Ln(NO3)3 solutions using a combination of water activity and vapor pressure osmometry measurements. The combined osmotic coefficient database for each aqueous lanthanide nitrate at 25°C, consisting of literature available data as well as data obtained in this work, was used to test the validity of Pitzer and Bromley thermodynamic models for the accurate prediction of mean molal activity coefficients of themore » Ln(NO3)3 solutions in wide concentration ranges. The new and improved Pitzer and Bromley parameters were calculated. It was established that the Ln(NO3)3 activity coefficients in the solutions with ionic strength up to 12 mol kg-1 can be estimated by both Pitzer and single-parameter Bromley models, even though the latter provides for more accurate prediction, particularly in the lower ionic strength regime (up to 6 mol kg-1). On the other hand for the concentrated solutions, the extended three-parameter Bromley model can be employed to predict the Ln(NO3)3 activity coefficients with remarkable accuracy. The accuracy of the extended Bromley model in predicting the activity coefficients was greater than ~95% and ~90% for all solutions with the ionic strength up to 12 mol kg-1 and and 20 mol kg-1, respectively. This is the first time that the activity coefficients for concentrated lanthanide solutions have been predicted with such a remarkable accuracy.« less

  6. Diffuse Phase Transitions and Giant Electrostrictive Coefficients in Lead-Free Fe3+-Doped 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 Ferroelectric Ceramics.

    PubMed

    Jin, Li; Huo, Renjie; Guo, Runping; Li, Fei; Wang, Dawei; Tian, Ye; Hu, Qingyuan; Wei, Xiaoyong; He, Zhanbing; Yan, Yan; Liu, Gang

    2016-11-16

    The electrostrictive effect has some advantages over the piezoelectric effect, including temperature stability and hysteresis-free character. In the present work, we report the diffuse phase transitions and electrostrictive properties in lead-free Fe 3+ -doped 0.5Ba(Zr 0.2 Ti 0.8 )O 3 -0.5(Ba 0.7 Ca 0.3 )TiO 3 (BZT-0.5BCT) ferroelectric ceramics. The doping concentration was set from 0.25 to 2 mol %. It is found that by introducing Fe 3+ ion into BZT-0.5BCT, the temperature corresponding to permittivity maximum T m was shifted toward lower temperature monotonically by 37 °C per mol % Fe 3+ ion. Simultaneously, the phase transitions gradually changed from classical ferroelectric-to-paraelectric phase transitions into diffuse phase transitions with a weak relaxor characteristic. Purely electrostrictive responses with giant electrostrictive coefficient Q 33 between 0.04 and 0.05 m 4 /C 2 are observed from 25 to 100 °C for the compositions doped with 1-2 mol % Fe 3+ ion. The Q 33 of Fe 3+ -doped BZT-0.5BCT ceramics is almost twice the Q 33 of other ferroelectric ceramics. These observations suggest that the present system can be considered as a potential lead-free material for the applications in electrostrictive area and that BT-based ferroelectric ceramics would have giant electrostrictive coefficient over other ferroelectric systems.

  7. Exercise during Short-Term and Long-Term Continuous Exposure to Hypoxia Exacerbates Sleep-Related Periodic Breathing

    PubMed Central

    Tellez, Helio Fernandez; Morrison, Shawnda A.; Neyt, Xavier; Mairesse, Olivier; Piacentini, Maria Francesca; Macdonald-Nethercott, Eoin; Pangerc, Andrej; Dolenc-Groselj, Leja; Eiken, Ola; Pattyn, Nathalie; Mekjavic, Igor B.; Meeusen, Romain

    2016-01-01

    Study Objectives: Exposure to hypoxia elevates chemosensitivity, which can lead to periodic breathing. Exercise impacts gas exchange, altering chemosensitivity; however, interactions between sleep, exercise and chronic hypoxic exposure have not been examined. This study investigated whether exercise exacerbates sleep-related periodic breathing in hypoxia. Methods: Two experimental phases. Short-Term Phase: a laboratory controlled, group-design study in which 16 active, healthy men (age: 25 ± 3 y, height: 1.79 ± 0.06 m, mass: 74 ± 8 kg) were confined to a normobaric hypoxic environment (FIO2 = 0.139 ± 0.003, 4,000 m) for 10 days, after random assignment to a sedentary (control, CON) or cycle-exercise group (EX). Long-Term Phase: conducted at the Concordia Antarctic Research Station (3,800 m equivalent at the Equator) where 14 men (age: 36 ± 9 y, height: 1.77 ± 0.09 m, mass: 75 ± 10 kg) lived for 12–14 months, continuously confined. Participants were stratified post hoc based on self-reported physical activity levels. We quantified apnea-hypopnea index (AHI) and physical activity variables. Results: Short-Term Phase: mean AHI scores were significantly elevated in the EX group compared to CON (Night1 = CON: 39 ± 51, EX: 91 ± 59; Night10 = CON: 32 ± 32, EX: 92 ± 48; P = 0.046). Long-Term Phase: AHI was correlated to mean exercise time (R2 = 0.4857; P = 0.008) and the coefficient of variation in night oxyhemoglobin saturation (SpO2; R2 = 0.3062; P = 0.049). Conclusions: Data indicate that exercise (physical activity) per se affects night SpO2 concentrations and AHI after a minimum of two bouts of moderate-intensity hypoxic exercise, while habitual physical activity in hypobaric hypoxic confinement affects breathing during sleep, up to 13+ months' duration Citation: Tellez HF, Morrison SA, Neyt X, Mairesse O, Piacentini MF, Macdonald-Nethercott E, Pangerc A, Dolenc-Groselj L, Eiken O, Pattyn N, Mekjavic IB, Meeusen R. Exercise during short-term and long-term continuous exposure to hypoxia exacerbates sleep-related periodic breathing. SLEEP 2016;39(4):773–783. PMID:26951389

  8. HPLC determination of four active saponins from Panax notoginseng in rat serum and its application to pharmacokinetic studies.

    PubMed

    Li, Lie; Sheng, Yuxin; Zhang, Jinlan; Wang, Chuanshe; Guo, Dean

    2004-12-01

    Four main active saponins (ginsenosides Rg1, Rb1, Rd and notoginsenoside R1) in Panax notoginseng in rat serum after oral and intravenous administration of total saponins of P. notoginseng (PNS) to rats were determined using a simple and sensitive high-performance chromatographic method. The serum samples were pretreated with solid-phase extraction before analysis. The calibration curves for the four saponins were linear in the given concentration ranges. The intra-day and inter-day assay coefficients in serum were less than 10.0% and the recoveries of the method were higher than 80.0% in the high, middle and low concentrations. This method was applied to study the pharmacokinetics following oral and intravenous administration of PNS. Copyright 2004 John Wiley & Sons, Ltd.

  9. Exploring resting-state EEG complexity before migraine attacks.

    PubMed

    Cao, Zehong; Lai, Kuan-Lin; Lin, Chin-Teng; Chuang, Chun-Hsiang; Chou, Chien-Chen; Wang, Shuu-Jiun

    2018-06-01

    Objective Entropy-based approaches to understanding the temporal dynamics of complexity have revealed novel insights into various brain activities. Herein, electroencephalogram complexity before migraine attacks was examined using an inherent fuzzy entropy approach, allowing the development of an electroencephalogram-based classification model to recognize the difference between interictal and preictal phases. Methods Forty patients with migraine without aura and 40 age-matched normal control subjects were recruited, and the resting-state electroencephalogram signals of their prefrontal and occipital areas were prospectively collected. The migraine phases were defined based on the headache diary, and the preictal phase was defined as within 72 hours before a migraine attack. Results The electroencephalogram complexity of patients in the preictal phase, which resembled that of normal control subjects, was significantly higher than that of patients in the interictal phase in the prefrontal area (FDR-adjusted p < 0.05) but not in the occipital area. The measurement of test-retest reliability (n = 8) using the intra-class correlation coefficient was good with r1 = 0.73 ( p = 0.01). Furthermore, the classification model, support vector machine, showed the highest accuracy (76 ± 4%) for classifying interictal and preictal phases using the prefrontal electroencephalogram complexity. Conclusion Entropy-based analytical methods identified enhancement or "normalization" of frontal electroencephalogram complexity during the preictal phase compared with the interictal phase. This classification model, using this complexity feature, may have the potential to provide a preictal alert to migraine without aura patients.

  10. Precipitation scavenging of polychlorinated biphenyl congeners in the great lakes region

    NASA Astrophysics Data System (ADS)

    Murray, Michael W.; Andren, Anders W.

    Ten precipitation events were sampled in the fall of 1986 in Madison, WI and analyzed for individual congener and total polychlorinated biphenyl (PCB) levels in both the dissolved and particulate phases. Total PCB concentrations were generally at the lower end of ranges recently reported for precipitation. Operationally defined dissolved and particulate phase congener distribution patterns for the two events of highest concentration were qualitatively similar to gas-phase and particle-bound patterns for northern Wisconsin air samples. Higher than predicted dissolved-phase concentrations may indicate non-equilibrium processes during scavenging and/or sample processing, the presence of colloids and micro-particulates, and/or more efficient gas-phase transfer to hydrometeors with organic coatings. Observed organic carbon-normalized distribution coefficients increased slightly with increasing octanol-water partition coefficient, giving the relationship log Koc = 0.22 log Kow + 4.64. The data indicate that a third organic-rich colloidal phase could be influencing partitioning, and could explain the higher than expected apparent gas scavenging efficiency for PCBs from the atmosphere. Precipitation-weighted mean fluxes of PCBs in the dissolved and particulate phases were 1.2 and 1.4 μg m -2 year -1, respectively, indicating that precipitation remains a significant source of PCBs to the upper Great Lakes.

  11. Quantitative structure activity relationship and risk analysis of some pesticides in the goat milk.

    PubMed

    Muhammad, Faqir; Awais, Mian Muhammad; Akhtar, Masood; Anwar, Muhammad Irfan

    2013-01-04

    The detection and quantification of different pesticides in the goat milk samples collected from different localities of Faisalabad, Pakistan was performed by HPLC using solid phase microextraction. The analysis showed that about 50% milk samples were contaminated with pesticides. The mean±SEM levels (ppm) of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.34±0.007, 0.063±0.002, 0.034±0.002 and 0.092±0.002, respectively; whereas, methyl parathion was not detected in any of the analyzed samples. Quantitative structure activity relationship (QSAR) models were suggested to predict the residues of unknown pesticides in the goat milk using their known physicochemical characteristics including molecular weight (MW), melting point (MP), and log octanol to water partition coefficient (Ko/w) in relation to the characteristics such as pH, % fat, specific gravity and refractive index of goat milk. The analysis revealed good correlation coefficient (R2 = 0.985) for goat QSAR model. The coefficients for Ko/w and refractive index for the studied pesticides were higher in goat milk. This suggests that these are better determinants for pesticide residue prediction in the milk of these animals. Based upon the determined pesticide residues and their provisional tolerable daily intakes, risk analysis was also conducted which showed that daily intake levels of pesticide residues including cyhalothrin, chlorpyrifos and cypermethrin in present study are 2.68, 5.19 and 2.71 times higher, respectively in the goat milk. This intake of pesticide contaminated milk might pose health hazards to humans in this locality.

  12. Quantitative structure activity relationship and risk analysis of some pesticides in the goat milk

    PubMed Central

    2013-01-01

    The detection and quantification of different pesticides in the goat milk samples collected from different localities of Faisalabad, Pakistan was performed by HPLC using solid phase microextraction. The analysis showed that about 50% milk samples were contaminated with pesticides. The mean±SEM levels (ppm) of cyhalothrin, endosulfan, chlorpyrifos and cypermethrin were 0.34±0.007, 0.063±0.002, 0.034±0.002 and 0.092±0.002, respectively; whereas, methyl parathion was not detected in any of the analyzed samples. Quantitative structure activity relationship (QSAR) models were suggested to predict the residues of unknown pesticides in the goat milk using their known physicochemical characteristics including molecular weight (MW), melting point (MP), and log octanol to water partition coefficient (Ko/w) in relation to the characteristics such as pH, % fat, specific gravity and refractive index of goat milk. The analysis revealed good correlation coefficient (R2 = 0.985) for goat QSAR model. The coefficients for Ko/w and refractive index for the studied pesticides were higher in goat milk. This suggests that these are better determinants for pesticide residue prediction in the milk of these animals. Based upon the determined pesticide residues and their provisional tolerable daily intakes, risk analysis was also conducted which showed that daily intake levels of pesticide residues including cyhalothrin, chlorpyrifos and cypermethrin in present study are 2.68, 5.19 and 2.71 times higher, respectively in the goat milk. This intake of pesticide contaminated milk might pose health hazards to humans in this locality. PMID:23369514

  13. Chemical structure influence on NAPL mixture nonideality evolution, rate-limited dissolution, and contaminant mass flux.

    PubMed

    Padgett, Mark C; Tick, Geoffrey R; Carroll, Kenneth C; Burke, William R

    2017-03-01

    The influence of chemical structure on NAPL mixture nonideality evolution, rate-limited dissolution, and contaminant mass flux was examined. The variability of measured and UNIFAC modeled NAPL activity coefficients as a function of mole fraction was compared for two NAPL mixtures containing structurally-different contaminants of concern including toluene (TOL) or trichloroethene (TCE) within a hexadecane (HEXDEC) matrix. The results showed that dissolution from the NAPL mixtures transitioned from ideality for mole fractions >0.05 to nonideality as mole fractions decreased. In particular, the TCE generally exhibited more ideal dissolution behavior except at lower mole fractions, and may indicate greater structural/polarity similarity between the two compounds. Raoult's Law and UNIFAC generally under-predicted the batch experiment results for TOL:HEXDEC mixtures especially for mole fractions ≤0.05. The dissolution rate coefficients were similar for both TOL and TCE over all mole fractions tested. Mass flux reduction (MFR) analysis showed that more efficient removal behavior occurred for TOL and TCE with larger mole fractions compared to the lower initial mole fraction mixtures (i.e. <0.2). However, compared to TOL, TCE generally exhibited more efficient removal behavior over all mole fractions tested and may have been the result of structural and molecular property differences between the compounds. Activity coefficient variability as a function of mole fraction was quantified through regression analysis and incorporated into dissolution modeling analyses for the dynamic flushing experiments. TOL elution concentrations were modeled (predicted) reasonable well using ideal and equilibrium assumptions, but the TCE elution concentrations could not be predicted using the ideal model. Rather, the dissolution modeling demonstrated that TCE elution was better described by the nonideal model whereby NAPL-phase activity coefficient varied as a function of COC mole fraction. For dynamic column flushing experiments, dissolution rate kinetics can vary significantly with changes in NAPL volume and surface area. However, under conditions whereby NAPL volume and area are not significantly altered during dissolution, mixture nonideality effects may have a greater relative control on dissolution (elution) and MFR behavior compared to kinetic rate limitations. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Chemical structure influence on NAPL mixture nonideality evolution, rate-limited dissolution, and contaminant mass flux

    NASA Astrophysics Data System (ADS)

    Padgett, Mark C.; Tick, Geoffrey R.; Carroll, Kenneth C.; Burke, William R.

    2017-03-01

    The influence of chemical structure on NAPL mixture nonideality evolution, rate-limited dissolution, and contaminant mass flux was examined. The variability of measured and UNIFAC modeled NAPL activity coefficients as a function of mole fraction was compared for two NAPL mixtures containing structurally-different contaminants of concern including toluene (TOL) or trichloroethene (TCE) within a hexadecane (HEXDEC) matrix. The results showed that dissolution from the NAPL mixtures transitioned from ideality for mole fractions > 0.05 to nonideality as mole fractions decreased. In particular, the TCE generally exhibited more ideal dissolution behavior except at lower mole fractions, and may indicate greater structural/polarity similarity between the two compounds. Raoult's Law and UNIFAC generally under-predicted the batch experiment results for TOL:HEXDEC mixtures especially for mole fractions ≤ 0.05. The dissolution rate coefficients were similar for both TOL and TCE over all mole fractions tested. Mass flux reduction (MFR) analysis showed that more efficient removal behavior occurred for TOL and TCE with larger mole fractions compared to the lower initial mole fraction mixtures (i.e. < 0.2). However, compared to TOL, TCE generally exhibited more efficient removal behavior over all mole fractions tested and may have been the result of structural and molecular property differences between the compounds. Activity coefficient variability as a function of mole fraction was quantified through regression analysis and incorporated into dissolution modeling analyses for the dynamic flushing experiments. TOL elution concentrations were modeled (predicted) reasonable well using ideal and equilibrium assumptions, but the TCE elution concentrations could not be predicted using the ideal model. Rather, the dissolution modeling demonstrated that TCE elution was better described by the nonideal model whereby NAPL-phase activity coefficient varied as a function of COC mole fraction. For dynamic column flushing experiments, dissolution rate kinetics can vary significantly with changes in NAPL volume and surface area. However, under conditions whereby NAPL volume and area are not significantly altered during dissolution, mixture nonideality effects may have a greater relative control on dissolution (elution) and MFR behavior compared to kinetic rate limitations.

  15. Design and parameter estimation of hybrid magnetic bearings for blood pump applications

    NASA Astrophysics Data System (ADS)

    Lim, Tau Meng; Zhang, Dongsheng; Yang, Juanjuan; Cheng, Shanbao; Low, Sze Hsien; Chua, Leok Poh; Wu, Xiaowei

    2009-10-01

    This paper discusses the design and parameter estimation of the dynamics characteristics of a high-speed hybrid magnetic bearings (HMBs) system for axial flow blood pump applications. The rotor/impeller of the pump is driven by a three-phase permanent magnet (PM) brushless and sensorless DC motor. It is levitated by two HMBs at both ends in five-degree-of-freedom with proportional-integral-derivative (PID) controllers; among which four radial directions are actively controlled and one axial direction is passively controlled. Test results show that the rotor can be stably supported to speeds of 14,000 rpm. The frequency domain parameter estimation technique with statistical analysis is adopted to validate the stiffness and damping coefficients of the HMBs system. A specially designed test rig facilitated the estimation of the bearing's coefficients in air—in both the radial and axial directions. The radial stiffness of the HMBs is compared to the Ansoft's Maxwell 2D/3D finite element magnetostatic results. Experimental estimation showed that the dynamics characteristics of the HMBs system are dominated by the frequency-dependent stiffness coefficients. The actuator gain was also successfully calibrated and may potentially extend the parameter estimation technique developed in the study of identification and monitoring of the pump's dynamics properties under normal operating conditions with fluid.

  16. Live cell plasma membranes do not exhibit a miscibility phase transition over a wide range of temperatures.

    PubMed

    Lee, Il-Hyung; Saha, Suvrajit; Polley, Anirban; Huang, Hector; Mayor, Satyajit; Rao, Madan; Groves, Jay T

    2015-03-26

    Lipid/cholesterol mixtures derived from cell membranes as well as their synthetic reconstitutions exhibit well-defined miscibility phase transitions and critical phenomena near physiological temperatures. This suggests that lipid/cholesterol-mediated phase separation plays a role in the organization of live cell membranes. However, macroscopic lipid-phase separation is not generally observed in cell membranes, and the degree to which properties of isolated lipid mixtures are preserved in the cell membrane remain unknown. A fundamental property of phase transitions is that the variation of tagged particle diffusion with temperature exhibits an abrupt change as the system passes through the transition, even when the two phases are distributed in a nanometer-scale emulsion. We support this using a variety of Monte Carlo and atomistic simulations on model lipid membrane systems. However, temperature-dependent fluorescence correlation spectroscopy of labeled lipids and membrane-anchored proteins in live cell membranes shows a consistently smooth increase in the diffusion coefficient as a function of temperature. We find no evidence of a discrete miscibility phase transition throughout a wide range of temperatures: 14-37 °C. This contrasts the behavior of giant plasma membrane vesicles (GPMVs) blebbed from the same cells, which do exhibit phase transitions and macroscopic phase separation. Fluorescence lifetime analysis of a DiI probe in both cases reveals a significant environmental difference between the live cell and the GPMV. Taken together, these data suggest the live cell membrane may avoid the miscibility phase transition inherent to its lipid constituents by actively regulating physical parameters, such as tension, in the membrane.

  17. Thermodynamic properties and diffusion of water + methane binary mixtures

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Shvab, I.; Sadus, Richard J., E-mail: rsadus@swin.edu.au

    2014-03-14

    Thermodynamic and diffusion properties of water + methane mixtures in a single liquid phase are studied using NVT molecular dynamics. An extensive comparison is reported for the thermal pressure coefficient, compressibilities, expansion coefficients, heat capacities, Joule-Thomson coefficient, zero frequency speed of sound, and diffusion coefficient at methane concentrations up to 15% in the temperature range of 298–650 K. The simulations reveal a complex concentration dependence of the thermodynamic properties of water + methane mixtures. The compressibilities, heat capacities, and diffusion coefficients decrease with increasing methane concentration, whereas values of the thermal expansion coefficients and speed of sound increase. Increasing methanemore » concentration considerably retards the self-diffusion of both water and methane in the mixture. These effects are caused by changes in hydrogen bond network, solvation shell structure, and dynamics of water molecules induced by the solvation of methane at constant volume conditions.« less

  18. Direct Determination of the Rate Coefficient for the Reaction of OH Radicals with Monoethanol Amine (MEA) from 296 to 510 K.

    PubMed

    Onel, L; Blitz, M A; Seakins, P W

    2012-04-05

    Monoethanol amine (H2NCH2CH2OH, MEA) has been proposed for large-scale use in carbon capture and storage. We present the first absolute, temperature-dependent determination of the rate coefficient for the reaction of OH with MEA using laser flash photolysis for OH generation, monitoring OH removal by laser-induced fluorescence. The room-temperature rate coefficient is determined to be (7.61 ± 0.76) × 10(-11) cm(3) molecule(-1) s(-1), and the rate coefficient decreases by about 40% by 510 K. The temperature dependence of the rate coefficient is given by k1= (7.73 ± 0.24) × 10(-11)(T/295)(-(0.79±0.11)) cm(3) molecule(-1) s(-1). The high rate coefficient shows that gas-phase processing in the atmosphere will be competitive with uptake onto aerosols.

  19. [Study on influence between activated carbon property and immobilized biological activated carbon purification effect].

    PubMed

    Wang, Guang-zhi; Li, Wei-guang; He, Wen-jie; Han, Hong-da; Ding, Chi; Ma, Xiao-na; Qu, Yan-ming

    2006-10-01

    By means of immobilizing five kinds of activated carbon, we studied the influence between the chief activated carbon property items and immobilized bioactivated carbon (IBAC) purification effect with the correlation analysis. The result shows that the activated carbon property items which the correlation coefficient is up 0.7 include molasses, abrasion number, hardness, tannin, uniform coefficient, mean particle diameter and effective particle diameter; the activated carbon property items which the correlation coefficient is up 0.5 include pH, iodine, butane and tetrachloride. In succession, the partial correlation analysis shows that activated carbon property items mostly influencing on IBAC purification effect include molasses, hardness, abrasion number, uniform coefficient, mean particle diameter and effective particle diameter. The causation of these property items bringing influence on IBAC purification is that the activated carbon holes distribution (representative activated carbon property item is molasses) provides inhabitable location and adjust food for the dominance bacteria; the mechanical resist-crash property of activated carbon (representative activated carbon property items: abrasion number and hardness) have influence on the stability of biofilm; and the particle diameter size and distribution of activated carbon (representative activated carbon property items: uniform coefficient, mean particle diameter and effective particle diameter) can directly affect the force of water in IBAC filter bed, which brings influence on the dominance bacteria immobilizing on activated carbon.

  20. Determination of the mass-transfer coefficient in liquid phase in a stream-bubble contact device

    NASA Astrophysics Data System (ADS)

    Dmitriev, A. V.; Dmitrieva, O. S.; Madyshev, I. N.

    2016-09-01

    One of the most effective energy saving technologies is the improvement of existing heat and mass exchange units. A stream-bubble contact device is designed to enhance the operation efficiency of heat and mass exchange units. The stages of the stream-bubble units that are proposed by the authors for the decarbonization process comprise contact devices with equivalent sizes, whose number is determined by the required performance of a unit. This approach to the structural design eliminates the problems that arise upon the transition from laboratory samples to industrial facilities and makes it possible to design the units of any required performance without a decrease in the effectiveness of mass exchange. To choose the optimal design that provides the maximum effectiveness of the mass-exchange processes in units and their intensification, the change of the mass-transfer coefficient is analyzed with the assumption of a number of parameters. The results of the study of the effect of various structural parameters of a stream-bubble contact device on the mass-transfer coefficient in the liquid phase are given. It is proven that the mass-transfer coefficient increases in the liquid phase, in the first place, with the growth of the level of liquid in the contact element, because the rate of the liquid run-off grows in this case and, consequently, the time of surface renewal is reduced; in the second place, with an increase in the slot diameter in the downpipe, because the jet diameter and, accordingly, their section perimeter and the area of the surface that is immersed in liquid increase; and, in the third place, with an increase in the number of slots in the downpipe, because the area of the surface that is immersed in the liquid of the contact element increases. Thus, in order to increase the mass-transfer coefficient in the liquid phase, it is necessary to design the contact elements with a minimum width and a large number of slots and their increased diameter; in this case, the filling degree of contact elements by the liquid must be maximum.

  1. The Pressure Coefficients of the Superconducting Order Parameters at the Ground State of Ferromagnetic Superconductors

    NASA Astrophysics Data System (ADS)

    Konno, R.; Hatayama, N.; Chaudhury, R.

    2014-04-01

    We investigated the pressure coefficients of the superconducting order parameters at the ground state of ferromagnetic superconductors based on the microscopic single band model by Linder et al. The superconducting gaps (i) similar to the ones seen in the thin film of A2 phase in liquid 3He and (ii) with the line node were used. This study shows that we would be able to estimate the pressure coefficients of the superconducting and magnetic order parameters at the ground state of ferromagnetic superconductors.

  2. DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sarman, Sten, E-mail: sarman@ownit.nu; Wang, Yong-Lei; Laaksonen, Aatto

    The self-diffusion coefficients of nematic phases of various model systems consisting of regular convex calamitic and discotic ellipsoids and non-convex bodies such as bent-core molecules and soft ellipsoid strings have been obtained as functions of the shear rate in a shear flow. Then the self-diffusion coefficient is a second rank tensor with three different diagonal components and two off-diagonal components. These coefficients were found to be determined by a combination of two mechanisms, which previously have been found to govern the self-diffusion of shearing isotropic liquids, namely, (i) shear alignment enhancing the diffusion in the direction parallel to the streamlinesmore » and hindering the diffusion in the perpendicular directions and (ii) the distortion of the shell structure in the liquid whereby a molecule more readily can escape from a surrounding shell of nearest neighbors, so that the mobility increases in every direction. Thus, the diffusion parallel to the streamlines always increases with the shear rate since these mechanisms cooperate in this direction. In the perpendicular directions, these mechanisms counteract each other so that the behaviour becomes less regular. In the case of the nematic phases of the calamitic and discotic ellipsoids and of the bent core molecules, mechanism (ii) prevails so that the diffusion coefficients increase. However, the diffusion coefficients of the soft ellipsoid strings decrease in the direction of the velocity gradient because the broadsides of these molecules are oriented perpendicularly to this direction due the shear alignment (i). The cross coupling coefficient relating a gradient of tracer particles in the direction of the velocity gradient and their flow in the direction of the streamlines is negative and rather large, whereas the other coupling coefficient relating a gradient in the direction of the streamlines and a flow in the direction of the velocity gradient is very small.« less

  3. Psychometric properties of the modified RESIDE physical activity questionnaire among low-income overweight women.

    PubMed

    Jones, Sydney A; Evenson, Kelly R; Johnston, Larry F; Trost, Stewart G; Samuel-Hodge, Carmen; Jewell, David A; Kraschnewski, Jennifer L; Keyserling, Thomas C

    2015-01-01

    This study explored the criterion-related validity and test-retest reliability of the modified RESIDential Environment physical activity questionnaire and whether the instrument's validity varied by body mass index, education, race/ethnicity, or employment status. Validation study using baseline data collected for randomized trial of a weight loss intervention. Participants recruited from health departments wore an ActiGraph accelerometer and self-reported non-occupational walking, moderate and vigorous physical activity on the modified RESIDential Environment questionnaire. We assessed validity (n=152) using Spearman correlation coefficients, and reliability (n=57) using intraclass correlation coefficients. When compared to steps, moderate physical activity, and bouts of moderate/vigorous physical activity measured by accelerometer, these questionnaire measures showed fair evidence for validity: recreational walking (Spearman correlation coefficients 0.23-0.36), total walking (Spearman correlation coefficients 0.24-0.37), and total moderate physical activity (Spearman correlation coefficients 0.18-0.36). Correlations for self-reported walking and moderate physical activity were higher among unemployed participants and women with lower body mass indices. Generally no other variability in the validity of the instrument was found. Evidence for reliability of RESIDential Environment measures of recreational walking, total walking, and total moderate physical activity was substantial (intraclass correlation coefficients 0.56-0.68). Evidence for questionnaire validity and reliability varied by activity domain and was strongest for walking measures. The questionnaire may capture physical activity less accurately among women with higher body mass indices and employed participants. Capturing occupational activity, specifically walking at work, may improve questionnaire validity. Copyright © 2014 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

  4. COMPARISON OF THE OCTANOL-AIR PARTITION COEFFICIENT AND LIQUID-PHASE VAPOR PRESSURE AS DESCRIPTORS FOR PARTICLE/GAS PARTITIONING USING LABORATORY AND FIELD DATA FOR PCBS AND PCNS

    EPA Science Inventory

    The conventional Junge-Pankow adsorption model uses the sub-cooled liquid vapor pressure (pLo) as a correlation parameter for gas/particle interactions. An alternative is the octanol-air partition coefficient (Koa) absorption model. Log-log plots of the particle-gas partition c...

  5. Experimental investigation of the radiation of sound from an unflanged duct and a bellmouth, including the flow effect

    NASA Technical Reports Server (NTRS)

    Ville, J. M.; Silcox, R. J.

    1980-01-01

    The radiation of sound from an inlet as a function of flow velocity, frequency, duct mode structure, and inlet geometry was examined by using a spinning mode synthesizer to insure a given space-time structure inside the duct. Measurements of the radiation pattern (amplitude and phase) and of the pressure reflection coefficient were obtained over an azimuthal wave number range of 0 to 6 and a frequency range up to 5000 Hz for an unflanged duct and a bellmouth. The measured radiated field and pressure reflection coefficient without flow for the unflanged duct agree reasonably well with theory. The influence of the inlet contour appears to be very drastic near the cut-on frequency of a mode and reasonable agreement is found between the bellmouth pressure reflection coefficient and a infinite hyperboloidal inlet theory. It is also shown that the flow has a weak effect on the amplitude of the directivity factor but significantly shifts the directivity factor phase. The influence of the flow on the modulus of the pressure reflection coefficient is found to be well described by a theoretical prediction.

  6. Understanding Superfluid ^3He by Determining β-Coefficients of Ginzburg-Landau Theory

    NASA Astrophysics Data System (ADS)

    Choi, H.; Davis, J. P.; Pollanen, J.; Halperin, W. P.

    2007-03-01

    The Ginzburg-Landau (GL) theory is a phenomenological theory that is used to characterize thermodynamic properties of a system near a phase transition. The free energy is expressed as an expansion of the order parameter and for superfluid ^3He there is one second order term and five fourth order terms. Since the GL theory is a phenomenological theory, one can determine the coefficients to these terms empirically; however, existing experiments are unable to determine all five fourth order coefficients, the β's. To date, only four different combinations of β's are known [1]. In the case of supeprfluid ^3He, using quasiclassical theory, the coefficients have been calculated [2]. We used the calculation as a guide to construct a model to define all five β's independently. The model provides us with the full understanding of the GL theory for ^3He, which is useful in understanding various superfluid phases of both bulk ^3He and disordered ^3He in aerogel. [1] H. Choi et al., J. Low Temp. Phys., submitted; http://arxiv.org/abs/cond-mat/0606786. [2] J.A. Sauls and J.W. Serene, Phys. Rev. B 24, 183 (1981).

  7. Microstructural analysis and thermoelectric properties of Sn-Al co-doped ZnO ceramics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hoemke, Joshua, E-mail: jhoemke@sigma.t.u-tokyo.ac.jp; Tochigi, Eita; Shibata, Naoya

    2016-08-26

    Sn-Al co-doped polycrystalline ZnO ceramics were prepared by sintering in air. Phase and microstructure analysis was performed by X-ray diffraction and SEM-EDS and thermoelectric properties were measured. XRD analysis showed a ZnO primary phase as well as secondary phase peaks due to the formation of a Zn{sub 2}SnO{sub 4} spinel phase or SnO{sub 2}(ZnO:Sn-Al){sub m} intergrowth phase. SEM analysis revealed a dense microstructure with a small number of nanometric pores, consistent with the measured density of 5.48 g/cm{sup 3}. An activated electrical conductivity characteristic of a semiconducting material was observed as well as a negative Seebeck coefficient with both valuesmore » increasing in absolute value from RT to 730 °C. The power factor had a maximum value of 3.73×10{sup −4} W m{sup −1} K{sup −2} at 730 °C. Thermal conductivity measurements showed a significant reduction over the measured temperature range compared to undoped ZnO. This could be attributed to grain size reduction, the formation of a nanoscale secondary phase or a reduction in crystallinity caused by Sn-Al co-doping. A maximum ZT of 0.06 was obtained at 750 °C for the Sn-Al co-doped ZnO ceramics.« less

  8. Lightcurves and phase function of asteroid 44 Nysa during its 1979 apparition

    NASA Technical Reports Server (NTRS)

    Birch, P. V.; Tedesco, E. F.; Hartigan, P.; Tholen, D. J.; Taylor, R. C.; Binzel, R. P.; Blanco, C.; Catalano, S.; Scaltriti, F.; Zappala, V.

    1983-01-01

    Lightcurves of asteroid 44 Nysa obtained during 20 nights in 1979 as part of a global compaign are presented. The synodic period was 6 hours and 25.3 minutes. The phase coefficient of the primary maximum was 0.026 mag/deg and the absolute V magnitude 7.05. The phase function is linear from 2 to 25 deg, no opposition effect is present.

  9. Synthesis and Characterization of Functional Mesostructures Using Colloidal Crystal Templating

    DTIC Science & Technology

    2004-01-01

    fluorescent probes in aqueous polymer solutions . Khoury and co-workers measured the diffusion coefficient of several fluorescein-labeled proteins in...diffraction naq refractive index of the aqueous solution phase xvii ni refractive index of component i ngel refractive index of the hydrogel...phase Tg glass transition temperature α angle of diffraction φaq volume fraction of the aqueous solution phase φi volume fraction of

  10. The influence of vertical sorbed phase transport on the fate of organic chemicals in surface soils.

    PubMed

    McLachlan, Michael S; Czub, Gertje; Wania, Frank

    2002-11-15

    Gaseous exchange between surface soil and the atmosphere is an important process in the environmental fate of many chemicals. It was hypothesized that this process is influenced by vertical transport of chemicals sorbed to soil particles. Vertical sorbed phase transport in surface soils occurs by many processes such as bioturbation, cryoturbation, and erosion into cracks formed by soil drying. The solution of the advection/diffusion equation proposed by Jury et al. to describe organic chemical fate in a uniformly contaminated surface soil was modified to include vertical sorbed phase transport This process was modeled using a sorbed phase diffusion coefficient, the value of which was derived from soil carbon mass balances in the literature. The effective diffusivity of the chemical in a typical soil was greater in the modified model than in the model without sorbed phase transport for compounds with log K(OW) > 2 and log K(OA) > 6. Within this chemical partitioning space, the rate of volatilization from the surface soil was larger in the modified model than in the original model by up to a factor of 65. The volatilization rate was insensitive to the value of the sorbed phase diffusion coefficient throughout much of this chemical partitioning space, indicating that the surface soil layer was essentially well-mixed and that the mass transfer coefficient was determined by diffusion through the atmospheric boundary layer only. When this process was included in a non-steady-state regional multimedia chemical fate model running with a generic emissions scenario to air, the predicted soil concentrations increased by upto a factor of 25,whilethe air concentrations decreased by as much as a factor of approximately 3. Vertical sorbed phase transport in the soil thus has a major impact on predicted air and soil concentrations, the state of equilibrium, and the direction and magnitude of the chemical flux between air and soil. It is a key process influencing the environmental fate of persistent organic pollutants (POPs).

  11. Giant piezoelectric property of (110) oriented BaxSr1-xTiO3 films

    NASA Astrophysics Data System (ADS)

    Chen, Z. H.; Chen, Z.; Qiu, J. H.; Yuan, N. Y.; Ding, J. N.

    2017-10-01

    A phenomenological Landau-Devonshire theory is applied to investigate the phase diagrams and physical properties of (110) oriented BaxSr1-xTiO3 films. New ferroelectric phases, such as the tetragonal a1 phase and the orthorhombic a2 c phase, appear in the ;misfit strain-temperature; phase diagrams for (110) oriented films compared with that of (001) oriented films. Moreover, the orthorhombic a2 c phase, and the tetragonal c phase and the triclinic γ phase are stable at low temperature for x = 0.5 and x = 0.7 , respectively. The ferroelectric, dielectric, and piezoelectric properties strongly depend on the misfit strain and electric field. (110) oriented Ba0.7Sr0.3TiO3 film has the larger ferroelectric polarization and piezoelectric coefficient than that of Ba0.5Sr0.5TiO3 film. The giant piezoelectric coefficient of 340 pm / V is obtained at the electric field of 50 KV / cm in (110) oriented Ba0.7Sr0.3TiO3 film, which is comparable with the values of Pb (Zr1-xTix)O3 and (1 - x) Pb (Mg1/3Nb2/3)O3 -xPbTiO3 films. It makes (110) oriented BaxSr1-xTiO3 films suitable for applications in electromechanical devices.

  12. Role of muscle pulleys in producing eye position-dependence in the angular vestibuloocular reflex: a model-based study

    NASA Technical Reports Server (NTRS)

    Thurtell, M. J.; Kunin, M.; Raphan, T.; Wall, C. C. (Principal Investigator)

    2000-01-01

    It is well established that the head and eye velocity axes do not always align during compensatory vestibular slow phases. It has been shown that the eye velocity axis systematically tilts away from the head velocity axis in a manner that is dependent on eye-in-head position. The mechanisms responsible for producing these axis tilts are unclear. In this model-based study, we aimed to determine whether muscle pulleys could be involved in bringing about these phenomena. The model presented incorporates semicircular canals, central vestibular pathways, and an ocular motor plant with pulleys. The pulleys were modeled so that they brought about a rotation of the torque axes of the extraocular muscles that was a fraction of the angle of eye deviation from primary position. The degree to which the pulleys rotated the torque axes was altered by means of a pulley coefficient. Model input was head velocity and initial eye position data from passive and active yaw head impulses with fixation at 0 degrees, 20 degrees up and 20 degrees down, obtained from a previous experiment. The optimal pulley coefficient required to fit the data was determined by calculating the mean square error between data and model predictions of torsional eye velocity. For active head impulses, the optimal pulley coefficient varied considerably between subjects. The median optimal pulley coefficient was found to be 0.5, the pulley coefficient required for producing saccades that perfectly obey Listing's law when using a two-dimensional saccadic pulse signal. The model predicted the direction of the axis tilts observed in response to passive head impulses from 50 ms after onset. During passive head impulses, the median optimal pulley coefficient was found to be 0.21, when roll gain was fixed at 0.7. The model did not accurately predict the alignment of the eye and head velocity axes that was observed early in the response to passive head impulses. We found that this alignment could be well predicted if the roll gain of the angular vestibuloocular reflex was modified during the initial period of the response, while pulley coefficient was maintained at 0.5. Hence a roll gain modification allows stabilization of the retinal image without requiring a change in the pulley effect. Our results therefore indicate that the eye position-dependent velocity axis tilts could arise due to the effects of the pulleys and that a roll gain modification in the central vestibular structures may be responsible for countering the pulley effect.

  13. The Biot coefficient for a low permeability heterogeneous limestone

    NASA Astrophysics Data System (ADS)

    Selvadurai, A. P. S.

    2018-04-01

    This paper presents the experimental and theoretical developments used to estimate the Biot coefficient for the heterogeneous Cobourg Limestone, which is characterized by its very low permeability. The coefficient forms an important component of the Biot poroelastic model that is used to examine coupled hydro-mechanical and thermo-hydro-mechanical processes in the fluid-saturated Cobourg Limestone. The constraints imposed by both the heterogeneous fabric and its extremely low intact permeability [K \\in (10^{-23},10^{-20}) m2 ] require the development of alternative approaches to estimate the Biot coefficient. Large specimen bench-scale triaxial tests (150 mm diameter and 300 mm long) that account for the scale of the heterogeneous fabric are complemented by results for the volume fraction-based mineralogical composition derived from XRD measurements. The compressibility of the solid phase is based on theoretical developments proposed in the mechanics of multi-phasic elastic materials. An appeal to the theory of multi-phasic elastic solids is the only feasible approach for examining the compressibility of the solid phase. The presence of a number of mineral species necessitates the use of the theories of Voigt, Reuss and Hill along with the theories proposed by Hashin and Shtrikman for developing bounds for the compressibility of the multi-phasic geologic material composing the skeletal fabric. The analytical estimates for the Biot coefficient for the Cobourg Limestone are compared with results for similar low permeability rocks reported in the literature.

  14. A numerical model for boiling heat transfer coefficient of zeotropic mixtures

    NASA Astrophysics Data System (ADS)

    Barraza Vicencio, Rodrigo; Caviedes Aedo, Eduardo

    2017-12-01

    Zeotropic mixtures never have the same liquid and vapor composition in the liquid-vapor equilibrium. Also, the bubble and the dew point are separated; this gap is called glide temperature (Tglide). Those characteristics have made these mixtures suitable for cryogenics Joule-Thomson (JT) refrigeration cycles. Zeotropic mixtures as working fluid in JT cycles improve their performance in an order of magnitude. Optimization of JT cycles have earned substantial importance for cryogenics applications (e.g, gas liquefaction, cryosurgery probes, cooling of infrared sensors, cryopreservation, and biomedical samples). Heat exchangers design on those cycles is a critical point; consequently, heat transfer coefficient and pressure drop of two-phase zeotropic mixtures are relevant. In this work, it will be applied a methodology in order to calculate the local convective heat transfer coefficients based on the law of the wall approach for turbulent flows. The flow and heat transfer characteristics of zeotropic mixtures in a heated horizontal tube are investigated numerically. The temperature profile and heat transfer coefficient for zeotropic mixtures of different bulk compositions are analysed. The numerical model has been developed and locally applied in a fully developed, constant temperature wall, and two-phase annular flow in a duct. Numerical results have been obtained using this model taking into account continuity, momentum, and energy equations. Local heat transfer coefficient results are compared with available experimental data published by Barraza et al. (2016), and they have shown good agreement.

  15. Solubility of lysozyme in the presence of aqueous chloride salts: common-ion effect and its role on solubility and crystal thermodynamics.

    PubMed

    Annunziata, Onofrio; Payne, Andrew; Wang, Ying

    2008-10-08

    Understanding protein solubility is important for a rational design of the conditions of protein crystallization. We report measurements of lysozyme solubility in aqueous solutions as a function of NaCl, KCl, and NH4Cl concentrations at 25 degrees C and pH 4.5. Our solubility results are directly compared to preferential-interaction coefficients of these ternary solutions determined in the same experimental conditions by ternary diffusion. This comparison has provided new important insight on the dependence of protein solubility on salt concentration. We remark that the dependence of the preferential-interaction coefficient as a function of salt concentration is substantially shaped by the common-ion effect. This effect plays a crucial role also on the observed behavior of lysozyme solubility. We find that the dependence of solubility on salt type and concentration strongly correlates with the corresponding dependence of the preferential-interaction coefficient. Examination of both preferential-interaction coefficients and second virial coefficients has allowed us to demonstrate that the solubility dependence on salt concentration is substantially affected by the corresponding change of protein chemical potential in the crystalline phase. We propose a simple model for the crystalline phase based on salt partitioning between solution and the hydrated protein crystal. A novel solubility equation is reported that quantitatively explains the observed experimental dependence of protein solubility on salt concentration.

  16. Carbon dioxide solubility in aqueous solutions of sodium chloride at geological conditions: Experimental results at 323.15, 373.15, and 423.15 K and 150 bar and modeling up to 573.15 K and 2000 bar

    NASA Astrophysics Data System (ADS)

    Zhao, Haining; Fedkin, Mark V.; Dilmore, Robert M.; Lvov, Serguei N.

    2015-01-01

    A new experimental system was designed to measure the solubility of CO2 at pressures and temperatures (150 bar, 323.15-423.15 K) relevant to geologic CO2 sequestration. At 150 bar, new CO2 solubility data in the aqueous phase were obtained at 323.15, 373.15, and 423.15 K from 0 to 6 mol kg-1 NaCl(aq) for the CO2-NaCl-H2O system. A γ - φ (activity coefficient - fugacity coefficient) type thermodynamic model is presented for the calculation of both the solubility of CO2 in the aqueous phase and the solubility of H2O in the CO2-rich phase for the CO2-NaCl-H2O system. Validation of the model calculations against literature data and other models (MZLL2013, AD2010, SP2010, DS2006, and OLI) show that the proposed model is capable of predicting the solubility of CO2 in the aqueous phase for the CO2-H2O and CO2-NaCl-H2O systems with a high degree of accuracy (AAD <3.9%) at temperatures from 273.15 to 573.15 K and pressures up to 2000 bar. A comparison of modeling results with experimental values revealed a pressure-bounded "transition zone" in which the CO2 solubility decreases to a minimum then increases as the temperature increases. CO2 solubility is not a monotonic function of temperature in the transition zone but outside of that transition zone, the CO2 solubility is decrease or increase monotonically in response to increased temperature. A link of web-based CO2 solubility computational tool can be provided by sending a message to Haining Zhao at hzz5047@gmail.com.

  17. Intermixing in Cu/Ni multilayers induced by cold rolling

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Z.; Perepezko, J. H., E-mail: perepezk@engr.wisc.edu; Larson, D.

    2015-04-28

    Repeated cold rolling was performed on multilayers of Cu60/Ni40 and Cu40/Ni60 foil arrays to study the details of driven atomic scale interfacial mixing. With increasing deformation, there is a significant layer refinement down to the nm level that leads to the formation of a solid solution phase from the elemental end members. Intriguingly, the composition of the solid solution is revealed by an oscillation in the composition profile across the multilayers, which is different from the smoothly varying profile due to thermally activated diffusion. During the reaction, Cu mixed into Ni preferentially compared to Ni mixing into Cu, which ismore » also in contrast to the thermal diffusion behavior. This is confirmed by observations from X-ray diffraction, electron energy loss spectrum and atom probe tomography. The diffusion coefficient induced by cold rolling is estimated as 1.7 × 10{sup −17} m{sup 2}/s, which cannot be attributed to any thermal effect. The effective temperature due to the deformation induced mixing is estimated as 1093 K and an intrinsic diffusivity d{sub b}, which quantifies the tendency towards equilibrium in the absence of thermal diffusion, is estimated as 6.38 × 10{sup −18} m{sup 2}/s. The fraction of the solid solution phase formed is illustrated by examining the layer thickness distribution and is described by using an error function representation. The evolution of mixing in the solid solution phase is described by a simplified sinusoid model, in which the amplitude decays with increased deformation level. The promoted diffusion coefficient could be related to the effective temperature concept, but the establishment of an oscillation in the composition profile is a characteristic behavior that develops due to deformation.« less

  18. Electron paramagnetic resonance of Nb-doped BaTiO3 ceramics with positive temperature coefficient of resistivity

    NASA Astrophysics Data System (ADS)

    Jida, Shin'suke; Miki, Toshikatsu

    1996-11-01

    Paramagnetic centers in Nb-doped BaTiO3 ceramics are measured at 77-500 K by electron paramagnetic resonance (EPR) for investigating the role of the centers on the well-known positive temperature coefficient of resistivity (PTCR) effect (PTCR at the Curie temperature). EPR detects four signals; an anisotropically broad singlet signal at g=2.005, a sextet signal due to Mn2+, a Cr3+ signal, and a Ti3+ signal. The former two signals arise in the rhombohedral and cubic phases, but disappear in the tetragonal and orthorhombic phases. The Cr3+ signal appears in all of the phases, while the Ti3+ signal is detected only at low temperatures. The singlet signal also arises in undoped, barium-deficient BaTiO3 ceramics, therefore the signal is attributable to barium-vacancy-associated centers rather than Nb4+ ions or Fe3+ ions proposed by several authors. In this article, we propose that the singlet signal is due to vacancy-pairs of VBa-F+ type, i.e., the vacancy pair of VBa-VO capturing one electron. The electrical resistivity data show a polaronic character of low-temperature conduction and a high resistivity jump around the Curie temperature. The low-temperature polaronic conduction is explained in terms of electron-hopping between Ti4+ and Ti3+ ions. The resistivity jump at the Curie temperature occurs along with the EPR intensity increase of the singlet signal, the Mn2+ signal and the Cr3+ signal. We conclude that the PTCR of Nb-doped BaTiO3 ceramics is strongly associated with the trap activation of the VBa-VO vacancy-pairs and manganese centers at the tetragonal-to-cubic transition.

  19. Response Surface Methodology Modelling of an Aqueous Two-Phase System for Purification of Protease from Penicillium candidum (PCA 1/TT031) under Solid State Fermentation and Its Biochemical Characterization.

    PubMed

    Alhelli, Amaal M; Abdul Manap, Mohd Yazid; Mohammed, Abdulkarim Sabo; Mirhosseini, Hamed; Suliman, Eilaf; Shad, Zahra; Mohammed, Nameer Khairulla; Meor Hussin, Anis Shobirin

    2016-11-11

    Penicillium candidum (PCA 1/TT031) synthesizes different types of extracellular proteases. The objective of this study is to optimize polyethylene glycol (PEG)/citrate based on an aqueous two-phase system (ATPS) and Response Surface Methodology (RSM) to purify protease from Penicillium candidum (PCA 1/TT031). The effects of different PEG molecular weights (1500-10,000 g/mol), PEG concentration (9%-20%), concentrations of NaCl (0%-10%) and the citrate buffer (8%-16%) on protease were also studied. The best protease purification could be achieved under the conditions of 9.0% ( w / w ) PEG 8000, 5.2% NaCl, and 15.9% sodium citrate concentration, which resulted in a one-sided protease partitioning for the bottom phase with a partition coefficient of 0.2, a 6.8-fold protease purification factor, and a yield of 93%. The response surface models displayed a significant ( p ≤ 0.05) response which was fit for the variables that were studied as well as a high coefficient of determination (R²). Similarly, the predicted and observed values displayed no significant ( p > 0.05) differences. In addition, our enzyme characterization study revealed that Penicillium candidum (PCA 1/TT031) produced a slight neutral protease with a molecular weight between 100 and 140 kDa. The optimal activity of the purified enzyme occurred at a pH of 6.0 and at a temperature of 50 ° C. The stability between different pH and temperature ranges along with the effect of chemical metal ions and inhibitors were also studied. Our results reveal that the purified enzyme could be used in the dairy industry such as in accelerated cheese ripening.

  20. Response Surface Methodology Modelling of an Aqueous Two-Phase System for Purification of Protease from Penicillium candidum (PCA 1/TT031) under Solid State Fermentation and Its Biochemical Characterization

    PubMed Central

    Alhelli, Amaal M.; Abdul Manap, Mohd Yazid; Mohammed, Abdulkarim Sabo; Mirhosseini, Hamed; Suliman, Eilaf; Shad, Zahra; Mohammed, Nameer Khairulla; Meor Hussin, Anis Shobirin

    2016-01-01

    Penicillium candidum (PCA 1/TT031) synthesizes different types of extracellular proteases. The objective of this study is to optimize polyethylene glycol (PEG)/citrate based on an aqueous two-phase system (ATPS) and Response Surface Methodology (RSM) to purify protease from Penicillium candidum (PCA 1/TT031). The effects of different PEG molecular weights (1500–10,000 g/mol), PEG concentration (9%–20%), concentrations of NaCl (0%–10%) and the citrate buffer (8%–16%) on protease were also studied. The best protease purification could be achieved under the conditions of 9.0% (w/w) PEG 8000, 5.2% NaCl, and 15.9% sodium citrate concentration, which resulted in a one-sided protease partitioning for the bottom phase with a partition coefficient of 0.2, a 6.8-fold protease purification factor, and a yield of 93%. The response surface models displayed a significant (p ≤ 0.05) response which was fit for the variables that were studied as well as a high coefficient of determination (R2). Similarly, the predicted and observed values displayed no significant (p > 0.05) differences. In addition, our enzyme characterization study revealed that Penicillium candidum (PCA 1/TT031) produced a slight neutral protease with a molecular weight between 100 and 140 kDa. The optimal activity of the purified enzyme occurred at a pH of 6.0 and at a temperature of 50 °C. The stability between different pH and temperature ranges along with the effect of chemical metal ions and inhibitors were also studied. Our results reveal that the purified enzyme could be used in the dairy industry such as in accelerated cheese ripening. PMID:27845736

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