Thermodynamic assessment of hydrothermal alkali feldspar-mica-aluminosilicate equilibria

USGS Publications Warehouse

Sverjensky, D.A.; Hemley, J.J.; d'Angelo, W. M.

1991-01-01

The thermodynamic properties of minerals retrieved from consideration of solid-solid and dehydration equilibria with calorimetric reference values, and those of aqueous species derived from studies of electrolytes, are not consistent with experimentally measured high-temperature solubilities in the systems K2O- and Na2O-Al2O3-SiO2-H2O-HCl (e.g., K-fs - Ms - Qtz - K+ - H+). This introduces major inaccuracies into the computation of ionic activity ratios and the acidities of diagenetic, metamorphic, and magmatic hydrothermal fluids buffered by alkali silicate-bearing assemblages. We report a thermodynamic analysis of revised solubility equilibria in these systems that integrates the thermodynamic properties of minerals obtained from phase equilibria studies (Berman, 1988) with the properties of aqueous species calculated from a calibrated equation of state (Shock and Helgeson, 1988). This was achieved in two separate steps. First, new values of the free energies and enthalpies of formation at 25??C and 1 bar for the alkali silicates muscovite and albite were retrieved from the experimental solubility equilibria at 300??C and Psat. Because the latter have stoichiometric reaction coefficients different from those for solid-solid and dehydration equilibria, our procedure preserves exactly the relative thermodynamic properties of the alkali-bearing silicates (Berman, 1988). Only simple arithmetic adjustments of -1,600 and -1,626 (??500) cal/mol to all the K- and Na-bearing silicates, respectively, in Berman (1988) are required. In all cases, the revised values are within ??0.2% of calorimetric values. Similar adjustments were derived for the properties of minerals from Helgeson et al. (1978). Second, new values of the dissociation constant of HCl were retrieved from the solubility equilibria at temperatures and pressures from 300-600??C and 0.5-2.0 kbars using a simple model for aqueous speciation. The results agree well with the conductance-derived dissociation constants from Franck (1956a,b) for temperatures from 300-550??C. Compared to the conductance-derived results of Frantz and Marshall (1984), our dissociation constants agree well at the highest densities, but are greater at lower densities. At the lowest density, at 600??C and 1 kbar, the discrepancy of 0.9 log units is within the overall uncertainties associated with our experimental results and those associated with deriving dissociation constants from conductance measurements in highly associated solutions (Oelkers and Helgeson, 1988). Finally, we also report an equation of state fit to the standard thermodynamic properties of the aqueous HCl molecule that is consistent with a wide array of independently determined dissociation constants of HCl and permits interpolation and extrapolation of the dissociation constant of HCl to 1000??C and 5.0 kbars. ?? 1991.

The Electrical Properties for Phenolic Isocyanate-Modified Bisphenol-Based Epoxy Resins Comprising Benzoate Group.

PubMed

Lee, Eun Yong; Chae, Il Seok; Park, Dongkyung; Suh, Hongsuk; Kang, Sang Wook

2016-03-01

Epoxy resin has been required to have a low dielectric constant (D(k)), low dissipation factor (Df), low coefficient of thermal expansion (CTE), low water absorption, high mechanical, and high adhesion properties for various applications. A series of novel phenolic isocyanate-modified bisphenol-based epoxy resins comprising benzoate group were prepared for practical electronic packaging applications. The developed epoxy resins showed highly reduced dielectric constants (D(k)-3.00 at 1 GHz) and low dissipation values (Df-0.014 at 1 GHz) as well as enhanced thermal properties.

Effects of oxygen deficiency on the transport and dielectric properties of NdSrNbO

NASA Astrophysics Data System (ADS)

Hzez, W.; Benali, A.; Rahmouni, H.; Dhahri, E.; Khirouni, K.; Costa, B. F. O.

2018-06-01

In the present study, Nd0.7Sr0.3NbO3-y (y = 0.1, 0.15, 0.2) compounds were prepared via a solid-solid reaction route. The prepared samples were characterized by electrochemical impedance spectroscopy in order to establish the effects of temperature, frequency, and oxygen vacancies on both the transport and dielectric properties of NdSrNbO. We found that both the electrical and dielectric properties were highly sensitive to the concentration of oxygen vacancies. The conduction mechanism data were explained well according to the Mott model and adiabatic small polaronic hopping model. Electrochemical impedance spectroscopy analysis showed that one relaxation process was present in the Nd0.7Sr0.3NbO2.9 system whereas two relaxation processes were observed in the Nd0.7Sr0.3NbO2.85 and Nd0.7Sr0.3NbO2.8 systems, where the latter behavior indicated the presence of many active regions (due to the contributions of different microstructures). The temperature and frequency dependences of the dielectric constant confirmed the contributions of different polarization mechanisms. In particular, the high dielectric constant values at low frequencies and high temperatures were mainly related to the presence of different Schottky barriers, whereas the low dielectric constant values at high frequencies were essentially related to the intrinsic effect. The constant dielectric values obtained for the samples are greater than those in the NdSrFeO system, which makes them interesting materials for use in applications that require high dielectric constants.

Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines.

PubMed

Lu, Juanfeng; Lu, Tingting; Zhao, Xinyun; Chen, Xi; Zhan, Chang-Guo

2018-06-01

The acid dissociation constants and 1 H NMR chemical shieldings of organic compounds are important properties that have attracted much research interest. However, few studies have explored the relationship between these two properties. In this work, we theoretically studied the NMR chemical shifts of a series of carboxylic acids and amines in the gas phase and in aqueous solution. It was found that the negative logarithms of the experimental acid dissociation constants (i.e., the pK a values) of the organic acids and amines in aqueous solution correlate almost linearly with the corresponding calculated NMR chemical shieldings. Key factors that affect the theoretically predicted pK a values are discussed in this paper. The present work provides a new way to predict the pK a values of organic/biochemical compounds. Graphical abstract The chemical shielding values of organic acids and amines correlate near linearly with their corresponding pK a values.

Quantum and spectral properties of the Labyrinth model

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

Takahashi, Yuki, E-mail: takahasy@math.uci.edu

2016-06-15

We consider the Labyrinth model, which is a two-dimensional quasicrystal model. We show that the spectrum of this model, which is known to be a product of two Cantor sets, is an interval for small values of the coupling constant. We also consider the density of states measure of the Labyrinth model and show that it is absolutely continuous with respect to Lebesgue measure for almost all values of coupling constants in the small coupling regime.

Effect of soil texture on the microwave emission from soils

NASA Technical Reports Server (NTRS)

Schmugge, T. J.

1980-01-01

The intensity brightness temperature of the microwave emission from the soil is determined primarily by its dielectric properties. The large difference between the dielectric constant of water and that of dry soil produces a strong dependence of the soil's dielectric constant on its moisture content. This dependence is effected by the texture of the soil because the water molecules close to the particle surface are tightly bound and do not contribute significantly to the dielectric properties. Since this surface area is a function of the particle size distribution (soil texture), being larger for clay soils with small particles, and smaller for sandy soils with larger particles; the dielectric properties will depend on soil texture. Laboratory measurements of the dielectric constant for soils are summarized. The dependence of the microwave emission on texture is demonstrated by measurements of brightness temperature from an aircraft platform for a wide range of soil textures. It is concluded that the effect of soil texture differences on the observed values can be normalized by expressing the soil moisture values as a percent field capacity for the soil.

Technique for measurement of characteristic impedance and propagation constant for porous materials

NASA Astrophysics Data System (ADS)

Jung, Ki Won; Atchley, Anthony A.

2005-09-01

Knowledge of acoustic properties such as characteristic impedance and complex propagation constant is useful to characterize the acoustic behaviors of porous materials. Song and Bolton's four-microphone method [J. Acoust. Soc. Am. 107, 1131-1152 (2000)] is one of the most widely employed techniques. In this method two microphones are used to determine the complex pressure amplitudes for each side of a sample. Muehleisen and Beamer [J. Acoust. Soc. Am. 117, 536-544 (2005)] improved upon a four-microphone method by interchanging microphones to reduce errors due to uncertainties in microphone response. In this paper, a multiple microphone technique is investigated to reconstruct the pressure field inside an impedance tube. Measurements of the acoustic properties of a material having square cross-section pores is used to check the validity of the technique. The values of characteristic impedance and complex propagation constant extracted from the reconstruction agree well with predicted values. Furthermore, this technique is used in investigating the acoustic properties of reticulated vitreous carbon (RVC) in the range of 250-1100 Hz.

A one-dimensional model for gas-solid heat transfer in pneumatic conveying

NASA Astrophysics Data System (ADS)

Smajstrla, Kody Wayne

A one-dimensional ODE model reduced from a two-fluid model of a higher dimensional order is developed to study dilute, two-phase (air and solid particles) flows with heat transfer in a horizontal pneumatic conveying pipe. Instead of using constant air properties (e.g., density, viscosity, thermal conductivity) evaluated at the initial flow temperature and pressure, this model uses an iteration approach to couple the air properties with flow pressure and temperature. Multiple studies comparing the use of constant or variable air density, viscosity, and thermal conductivity are conducted to study the impact of the changing properties to system performance. The results show that the fully constant property calculation will overestimate the results of the fully variable calculation by 11.4%, while the constant density with variable viscosity and thermal conductivity calculation resulted in an 8.7% overestimation, the constant viscosity with variable density and thermal conductivity overestimated by 2.7%, and the constant thermal conductivity with variable density and viscosity calculation resulted in a 1.2% underestimation. These results demonstrate that gas properties varying with gas temperature can have a significant impact on a conveying system and that the varying density accounts for the majority of that impact. The accuracy of the model is also validated by comparing the simulation results to the experimental values found in the literature.

Viking Landers and remote sensing

NASA Technical Reports Server (NTRS)

Moore, H. J.; Jakosky, B. M.; Christensen, P. R.

1987-01-01

Thermal and radar remote sensing signatures of the materials in the lander sample fields can be crudely estimated from evaluations of their physical-mechanical properties, laboratory data on thermal conductivities and dielectric constants, and theory. The estimated thermal inertias and dielectric constants of some of the materials in the sample field are close to modal values estimated from orbital and earth-based observations. This suggests that the mechanical properties of the surface materials of much of Mars will not be significantly different that those of the landing sites.

Dielectric properties of Ni-coated BaTiO/sub 3-/PMMA composite.

PubMed

Park, Jung Min; Lee, Hee Young; Kim, Jeong-Joo; Park, Eun Tae; Chung, Yul-Kyo

2008-05-01

Dielectric properties of Ni-coated BaTiO(3)-PMMA (polymethyl methacrylate) composite were studied from an embedded capacitor application viewpoint. Volume loading of up to 50% was attempted, and the results were compared with uncoated BaTiO(3)-PMMA composite. Ni-coating on BaTiO(3) powder was found to greatly improve the dielectric properties of the composite, especially the dielectric constant value. K values of about 100 with temperature-stable X7E characteristics were realized.

A full set of langatate high-temperature acoustic wave constants: elastic, piezoelectric, dielectric constants up to 900°C.

PubMed

Davulis, Peter M; da Cunha, Mauricio Pereira

2013-04-01

A full set of langatate (LGT) elastic, dielectric, and piezoelectric constants with their respective temperature coefficients up to 900°C is presented, and the relevance of the dielectric and piezoelectric constants and temperature coefficients are discussed with respect to predicted and measured high-temperature SAW propagation properties. The set of constants allows for high-temperature acoustic wave (AW) propagation studies and device design. The dielectric constants and polarization and conductive losses were extracted by impedance spectroscopy of parallel-plate capacitors. The measured dielectric constants at high temperatures were combined with previously measured LGT expansion coefficients and used to determine the elastic and piezoelectric constants using resonant ultrasound spectroscopy (RUS) measurements at temperatures up to 900°C. The extracted LGT piezoelectric constants and temperature coefficients show that e11 and e14 change by up to 62% and 77%, respectively, for the entire 25°C to 900°C range when compared with room-temperature values. The LGT high-temperature constants and temperature coefficients were verified by comparing measured and predicted phase velocities (vp) and temperature coefficients of delay (TCD) of SAW delay lines fabricated along 6 orientations in the LGT plane (90°, 23°, Ψ) up to 900°C. For the 6 tested orientations, the predicted SAW vp agree within 0.2% of the measured vp on average and the calculated TCD is within 9.6 ppm/°C of the measured value on average over the temperature range of 25°C to 900°C. By including the temperature dependence of both dielectric and piezoelectric constants, the average discrepancies between predicted and measured SAW properties were reduced, on average: 77% for vp, 13% for TCD, and 63% for the turn-over temperatures analyzed.

The hubble constant.

PubMed

Huchra, J P

1992-04-17

The Hubble constant is the constant of proportionality between recession velocity and distance in the expanding universe. It is a fundamental property of cosmology that sets both the scale and the expansion age of the universe. It is determined by measurement of galaxy The Hubble constant is the constant of proportionality between recession velocity and development of new techniques for the measurements of galaxy distances, both calibration uncertainties and debates over systematic errors remain. Current determinations still range over nearly a factor of 2; the higher values favored by most local measurements are not consistent with many theories of the origin of large-scale structure and stellar evolution.

CALCULATING PHYSICAL PROPERTIES OF ORGANIC COMPOUNDS FOR ENVIRONMENTAL MODELING FROM MOLECULAR STRUCTURE

EPA Science Inventory

Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values-- that is value of the physical and chemical constants that govern reactivity. Although empirical structure activity relationships have been developed t...

MATHEMATICAL CONSTANTS.

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

Robinson, H.P.; Potter, Elinor

1971-03-01

This collection of mathematical data consists of two tables of decimal constants arranged according to size rather than function, a third table of integers from 1 to 1000, giving some of their properties, and a fourth table listing some infinite series arranged according to increasing size of the coefficients of the terms. The decimal values of Tables I and II are given to 20 D.

Elastic constants and pressure derivative of elastic constants of Si1-xGex solid solution

NASA Astrophysics Data System (ADS)

Jivani, A. R.; Baria, J. K.; Vyas, P. S.; Jani, A. R.

2013-02-01

Elastic properties of Si1-xGex solid solution with arbitrary (atomic) concentration (x) are studied using the pseudo-alloy atom model based on the pseudopotential theory and on the higher-order perturbation scheme with the application of our own proposed model potential. We have used local-field correction function proposed by Sarkar et al to study Si-Ge system. The Elastic constants and pressure derivatives of elastic constants of the solid solution is investigated with different concentration x of Ge. It is found in the present study that the calculated numerical values of the aforesaid physical properties of Si-Ge system are function of x. The elastic constants (C11, C12 and C44) decrease linearly with increase in concentration x and pressure derivative of elastic constants (C11, C12 and C44) increase with the concentration x of Ge. This study provides better set of theoretical results for such solid solution for further comparison either with theoretical or experimental results.

Growth Structure and Properties of Gradient Nanocrystalline Coatings of the Ti-Al-Si-Cu-N System

NASA Astrophysics Data System (ADS)

Ovchinnikov, S. V.; Pinzhin, Yu. P.

2016-10-01

Methods of electron microprobe analysis, X-ray structure analysis and electron microscopy were used to study the element composition and features of the structure-phase, elastic stress state of nanocrystalline coatings of the Ti- Al- Si- Cu- N system with gradient of copper concentration across their thickness. The authors established the effects of element composition modification, non-monotonous behavior of the lattice constant of alloyed nitride and rise in the bending-torsion value of the crystalline lattice in individual nanocrystals to values of around 400 degrees/μm with increase in copper concentration, whereas the sizes of alloyed nitride crystals remained practically unchanged. Mechanical (hardness), adhesion and tribological properties of coatings were examined. Comparative analysis demonstrates higher values of adhesion characteristics in the case of gradient coatings of the Ti- Al- Si- Cu- N system than in the case of single-layer (with constant element concentration) analogues.

Vertex Algebras W(p)Am and W(p)Dm and Constant Term Identities

NASA Astrophysics Data System (ADS)

Adamović, Dražen; Lin, Xianzu; Milas, Antun

2015-03-01

We consider AD-type orbifolds of the triplet vertex algebras W(p) extending the well-known c=1 orbifolds of lattice vertex algebras. We study the structure of Zhu's algebras A(W(p)^{A_m}) and A(W(p)^{D_m}), where A_m and D_m are cyclic and dihedral groups, respectively. A combinatorial algorithm for classification of irreducible W(p)^Γ-modules is developed, which relies on a family of constant term identities and properties of certain polynomials based on constant terms. All these properties can be checked for small values of m and p with a computer software. As a result, we argue that if certain constant term properties hold, the irreducible modules constructed in [Commun. Contemp. Math. 15 (2013), 1350028, 30 pages; Internat. J. Math. 25 (2014), 1450001, 34 pages] provide a complete list of irreducible W(p)^{A_m} and W(p)^{D_m}-modules. This paper is a continuation of our previous work on the ADE subalgebras of the triplet vertex algebra W(p).

Quasi-linear viscoelastic properties of the human medial patello-femoral ligament.

PubMed

Criscenti, G; De Maria, C; Sebastiani, E; Tei, M; Placella, G; Speziali, A; Vozzi, G; Cerulli, G

2015-12-16

The evaluation of viscoelastic properties of human medial patello-femoral ligament is fundamental to understand its physiological function and contribution as stabilizer for the selection of the methods of repair and reconstruction and for the development of scaffolds with adequate mechanical properties. In this work, 12 human specimens were tested to evaluate the time- and history-dependent non linear viscoelastic properties of human medial patello-femoral ligament using the quasi-linear viscoelastic (QLV) theory formulated by Fung et al. (1972) and modified by Abramowitch and Woo (2004). The five constant of the QLV theory, used to describe the instantaneous elastic response and the reduced relaxation function on stress relaxation experiments, were successfully evaluated. It was found that the constant A was 1.21±0.96MPa and the dimensionless constant B was 26.03±4.16. The magnitude of viscous response, the constant C, was 0.11±0.02 and the initial and late relaxation time constants τ1 and τ2 were 6.32±1.76s and 903.47±504.73s respectively. The total stress relaxation was 32.7±4.7%. To validate our results, the obtained constants were used to evaluate peak stresses from a cyclic stress relaxation test on three different specimens. The theoretically predicted values fit the experimental ones demonstrating that the QLV theory could be used to evaluate the viscoelastic properties of the human medial patello-femoral ligament. Copyright © 2015 Elsevier Ltd. All rights reserved.

NOMINAL VALUES FOR SELECTED SOLAR AND PLANETARY QUANTITIES: IAU 2015 RESOLUTION B3

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

Prša, Andrej; Harmanec, Petr; Torres, Guillermo

In this brief communication we provide the rationale for and the outcome of the International Astronomical Union (IAU) resolution vote at the XXIXth General Assembly in Honolulu, Hawaii, in 2015, on recommended nominal conversion constants for selected solar and planetary properties. The problem addressed by the resolution is a lack of established conversion constants between solar and planetary values and SI units: a missing standard has caused a proliferation of solar values (e.g., solar radius, solar irradiance, solar luminosity, solar effective temperature, and solar mass parameter) in the literature, with cited solar values typically based on best estimates at the timemore » of paper writing. As precision of observations increases, a set of consistent values becomes increasingly important. To address this, an IAU Working Group on Nominal Units for Stellar and Planetary Astronomy formed in 2011, uniting experts from the solar, stellar, planetary, exoplanetary, and fundamental astronomy, as well as from general standards fields to converge on optimal values for nominal conversion constants. The effort resulted in the IAU 2015 Resolution B3, passed at the IAU General Assembly by a large majority. The resolution recommends the use of nominal solar and planetary values, which are by definition exact and are expressed in SI units. These nominal values should be understood as conversion factors only, not as the true solar/planetary properties or current best estimates. Authors and journal editors are urged to join in using the standard values set forth by this resolution in future work and publications to help minimize further confusion.« less

Nominal Values for Selected Solar and Planetary Quantities: IAU 2015 Resolution B3

NASA Astrophysics Data System (ADS)

Prša, Andrej; Harmanec, Petr; Torres, Guillermo; Mamajek, Eric; Asplund, Martin; Capitaine, Nicole; Christensen-Dalsgaard, Jørgen; Depagne, Éric; Haberreiter, Margit; Hekker, Saskia; Hilton, James; Kopp, Greg; Kostov, Veselin; Kurtz, Donald W.; Laskar, Jacques; Mason, Brian D.; Milone, Eugene F.; Montgomery, Michele; Richards, Mercedes; Schmutz, Werner; Schou, Jesper; Stewart, Susan G.

2016-08-01

In this brief communication we provide the rationale for and the outcome of the International Astronomical Union (IAU) resolution vote at the XXIXth General Assembly in Honolulu, Hawaii, in 2015, on recommended nominal conversion constants for selected solar and planetary properties. The problem addressed by the resolution is a lack of established conversion constants between solar and planetary values and SI units: a missing standard has caused a proliferation of solar values (e.g., solar radius, solar irradiance, solar luminosity, solar effective temperature, and solar mass parameter) in the literature, with cited solar values typically based on best estimates at the time of paper writing. As precision of observations increases, a set of consistent values becomes increasingly important. To address this, an IAU Working Group on Nominal Units for Stellar and Planetary Astronomy formed in 2011, uniting experts from the solar, stellar, planetary, exoplanetary, and fundamental astronomy, as well as from general standards fields to converge on optimal values for nominal conversion constants. The effort resulted in the IAU 2015 Resolution B3, passed at the IAU General Assembly by a large majority. The resolution recommends the use of nominal solar and planetary values, which are by definition exact and are expressed in SI units. These nominal values should be understood as conversion factors only, not as the true solar/planetary properties or current best estimates. Authors and journal editors are urged to join in using the standard values set forth by this resolution in future work and publications to help minimize further confusion.

Dielectric properties of doping-free NaMn{sub 7}O{sub 12}: Origin of the observed colossal dielectric constant

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

Cabassi, R.; Bolzoni, F.; Gauzzi, A.

2006-07-15

The semiconducting NaMn{sub 7}O{sub 12} is a doping-free compound with several coexistent properties such as orbital ordering, charge ordering, and magnetic orderings of different types. We investigated its dielectric response by means of frequency impedance measurements in the range from 20 Hz to 1 MHz. Standard measurements on metallized samples exhibit an apparent colossal dielectric constant (CDC) with an {epsilon}{sub R} value of several thousands at low frequencies, but a careful equivalent circuit analysis allows one to ascribe the observed CDC to the effect of a depletion layer on the metal-semiconductor junctions. We bypass this effect by means of amore » nonstandard technique employing mica linings: the resulting dielectric behavior exhibits the presence of the charge ordering transition at T{sub CO}=176 K and shows a net bulk dielectric constant value {epsilon}{sub R}{approx_equal}68 at room temperature.« less

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.

Estimation of Physical Properties and Chemical Reactivity Parameters of Organic Compounds for Environmental Modeling by SPARC

EPA Science Inventory

Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values that is value of the physical and chemical constants that govern reactivity. Although empirical structure activity relationships have been developed th...

Microwave dielectric study of polar liquids at 298 K

NASA Astrophysics Data System (ADS)

Maharolkar, Aruna P.; Murugkar, A.; Khirade, P. W.

2018-05-01

Present paper deals with study of microwave dielectric properties like dielectric constant, viscosity, density and refractive index for the binary mixtures of Dimethylsulphoxide (DMSO) and Methanol over the entire concentration range were measured at 298K. The experimental data further used to determine the excess properties viz. excess static dielectric constant, excess molar volume, excess viscosity& derived properties viz. molar refraction&Bruggman factor. The values of excess properties further fitted with Redlich-Kister (R-K Fit) equation to calculate the binary coefficients and standard deviation. The resulting excess parameters are used to indicate the presence of intermolecular interactions and strength of intermolecular interactions between the molecules in the binary mixtures. Excess parameters indicate structure breaking factor in the mixture predominates in the system.

Non-polarizable force field of water based on the dielectric constant: TIP4P/ε.

PubMed

Fuentes-Azcatl, Raúl; Alejandre, José

2014-02-06

The static dielectric constant at room temperature and the temperature of maximum density are used as target properties to develop, by molecular dynamics simulations, the TIP4P/ε force field of water. The TIP4P parameters are used as a starting point. The key step, to determine simultaneously both properties, is to perform simulations at 240 K where a molecular dipole moment of minimum density is found. The minimum is shifted to larger values of μ as the distance between the oxygen atom and site M, lOM, decreases. First, the parameters that define the dipole moment are adjusted to reproduce the experimental dielectric constant and then the Lennard-Jones parameters are varied to match the temperature of maximum density. The minimum on density at 240 K allows understanding why reported TIP4P models fail to reproduce the temperature of maximum density, the dielectric constant, or both properties. The new model reproduces some of the thermodynamic and transport anomalies of water. Additionally, the dielectric constant, thermodynamics, and dynamical and structural properties at different temperatures and pressures are in excellent agreement with experimental data. The computational cost of the new model is the same as that of the TIP4P.

Charged rotating black holes in Einstein-Maxwell-Chern-Simons theory with a negative cosmological constant

NASA Astrophysics Data System (ADS)

Blázquez-Salcedo, Jose Luis; Kunz, Jutta; Navarro-Lérida, Francisco; Radu, Eugen

2017-03-01

We consider rotating black hole solutions in five-dimensional Einstein-Maxwell-Chern-Simons theory with a negative cosmological constant and a generic value of the Chern-Simons coupling constant λ . Using both analytical and numerical techniques, we focus on cohomogeneity-1 configurations, with two equal-magnitude angular momenta, which approach at infinity a globally anti-de Sitter background. We find that the generic solutions share a number of basic properties with the known Cvetič, Lü, and Pope black holes which have λ =1 . New features occur as well; for example, when the Chern-Simons coupling constant exceeds a critical value, the solutions are no longer uniquely determined by their global charges. Moreover, the black holes possess radial excitations which can be labelled by the node number of the magnetic gauge potential function. Solutions with small values of λ possess other distinct features. For instance, the extremal black holes there form two disconnected branches, while not all near-horizon solutions are associated with global solutions.

Effect of organo clay on curing, mechanical and dielectric properties of NR/SBR blends

NASA Astrophysics Data System (ADS)

Ravikumar, K.; Joseph, Reji; Ravichandran, K.

2018-04-01

Natural rubber (NR) and styrene butadiene rubber (SBR) based elastomeric blends reinforced with organically modified Sodium bentonite clay were prepared by two roll mills. Vulcanization parameters such as minimum and maximum torque values scorch and cure times are measured by Oscillating Disc Rheometer. Mechanical properties such as Tensile strength, modulus at 100%, 200% and 300% elongation and elongation at break and Hardness were measured by Universal testing machine and Durometer Shore A hardness meter respectively. Dielectric properties such as dielectric constant (ε’), dissipation factor (tanδ) and volume resistivity (ρv) were measured at room temperature. The curing studies show that torque values are increasing in NR/SBR blends by increase NR content. The scorch and optimum cure time in NR/SBR blends reinforced organo modified clay was found through increase in the SBR content. This may be due to better processing safety of the NR/SBR blends reinforced with organo modified clay. Mechanical properties show that addition of SBR in blends, tensile strength, elongation modulus increases, but 100% modulus slightly increases and no change was observed in Hardness. Dielectric studies show that dielectric constant of NR and SBR rubbers are almost same, it may due to their non-polar nature. But addition of SBR in NR/SBR blend, dielectric constant gradually increases and maximum value observed at 50/50 ratio. But no considerable change was observed in dissipation factor. Frequency dependant resistivity shows that volume resistivity was not changed with respect to frequency up to 3.5 kHz and beyond that the frequency dependence resistivity was found.

In vitro and in vivo comparisons of constant resistance AC iontophoresis and DC iontophoresis.

PubMed

Li, S Kevin; Higuchi, William I; Zhu, Honggang; Kern, Steven E; Miller, David J; Hastings, Matthew S

2003-09-04

A previous in vitro constant electrical resistance alternating current (AC) iontophoresis study with human epidermal membrane (HEM) and a model neutral permeant has shown less inter- and intra-sample variability in iontophoretic transport relative to conventional constant direct current (DC) iontophoresis. The objectives of the present study were to address the following questions. (1) Can the skin electrical resistance be maintained at a constant level by AC in humans in vivo? (2) Are the in vitro data with HEM representative of those in vivo? (3) Does constant skin resistance AC iontophoresis have less inter- and intra-sample variability than conventional constant current DC iontophoresis in vivo? (4) What are the electrical and the barrier properties of skin during iontophoresis in vivo? In the present study, in vitro HEM experiments were carried out with the constant resistance AC and the conventional constant current DC methods using mannitol and glucose as the neutral model permeants. In vivo human experiments were performed using glucose as the permeant with a constant skin resistance AC only protocol and two conventional constant current DC methods (continuous constant current DC and constant current DC with its polarity alternated every 10 min with a 3:7 on:off duty cycle). Constant current DC iontophoresis was conducted with commercial constant current DC devices, and constant resistance AC iontophoresis was carried out by reducing and maintaining the skin resistance at a constant target value with AC supplied from a function generator. This study shows that (1) skin electrical resistance can be maintained at a constant level during AC iontophoresis in vivo; (2) HEM in vitro and human skin in vivo demonstrate similar electrical and barrier properties, and these properties are consistent with our previous findings; (3) there is general qualitative and semi-quantitative agreement between the HEM data in vitro and human skin data in vivo; and (4) constant skin resistance AC iontophoresis generally provides less inter- and intra-subject variability than conventional constant current DC.

Kinetic and Thermodynamics studies for Castor Oil Extraction Using Subcritical Water Technology.

PubMed

Abdelmoez, Wael; Ashour, Eman; Naguib, Shahenaz M; Hilal, Amr; Al Mahdy, Dalia A; Mahrous, Engy A; Abdel-Sattar, Essam

2016-06-01

In this work both kinetic and thermodynamics of castor oil extraction from its seeds using subcritical water technique were studied. It was found that the extraction process followed two consecutive steps. In these steps, the oil was firstly extracted from inside the powder by diffusion mechanism. Then the extracted oil, due to extending the extraction time under high temperature and pressure, was subjected to a decomposition reaction following first order mechanism. The experimental data correlated well with the irreversible consecutive unimolecular-type first order mechanism. The values of both oil extraction rate constants and decomposition rate constants were calculated through non-linear fitting using DataFit software. The extraction rate constants were found to be 0.0019, 0.024, 0.098, 0.1 and 0.117 min(-1), while the decomposition rate constants were 0.057, 0.059, 0.014, 0.019 and 0.17 min(-1) at extraction temperatures of 240, 250, 260, 270 and 280°C, respectively. The thermodynamic properties of the oil extraction process were investigated using Arrhenius equation. The values of the activation energy, Ea, and the frequency factor, A, were 73 kJ mol(-1) and 946, 002 min(-1), respectively. The physicochemical properties of the extracted castor oil including the specific gravity, viscosity, acid value, pH value and calorific value were found to be 0.947, 7.487, 1.094 mg KOH/g, 6.1, and 41.5 MJ/Kg, respectively. Gas chromatography analysis showed that ricinoleic acid (83.6%) appears as the predominant fatty acid in the extracted oil followed by oleic acid (5.5%) and linoleic acid (2.3%).

A new sensitive method of dissociation constants determination based on the isohydric solutions principle.

PubMed

Michałowski, Tadeusz; Pilarski, Bogusław; Asuero, Agustin G; Dobkowska, Agnieszka

2010-10-15

The paper provides a new formulation and analytical proposals based on the isohydric solutions concept. It is particularly stated that a mixture formed, according to titrimetric mode, from a weak acid (HX, C(0)mol/L) and a strong acid (HB, Cmol/L) solutions, assumes constant pH, independently on the volumes of the solutions mixed, provided that the relation C(0)=C+C(2)·10(pK(1)) is valid, where pK(1)=-log K(1), K(1) the dissociation constant for HX. The generalized formulation, referred to the isohydric solutions thus obtained, was extended also to more complex acid-base systems. Particularly in the (HX, HB) system, the titration occurs at constant ionic strength (I) value, not resulting from presence of a basal electrolyte. This very advantageous conjunction of the properties provides, among others, a new, very sensitive method for verification of pK(1) value. The new method is particularly useful for weak acids HX characterized by low pK(1) values. The method was tested experimentally on four acid-base systems (HX, HB), in aqueous and mixed-solvent media and compared with the literature data. Some useful (linear and hyperbolic) correlations were stated and applied for validation of pK(1) values. Finally, some practical applications of analytical interest of the isohydricity (pH constancy) principle as one formulated in this paper were enumerated, proving the usefulness of such a property which has its remote roots in the Arrhenius concept. Copyright © 2010 Elsevier B.V. All rights reserved.

Ionic association of lithium salts in propylene carbonate/ 1,2-dimethoxyethane mixed systems for lithium batteries

NASA Astrophysics Data System (ADS)

Ishikawa, Masashi; Wen, Shi-Qui; Matsuda, Yoshiharu

1993-06-01

The ionic association constants of lithium perchlorate, lithium trifluoremethylsulfate, lithium hexafluorophosphate, and lithium tetrafluoroborate have been determined experimentally (by Shedlovsky's method) in various mixtures of propylene carbonate and 1,2-dimethoxyethane as typical electrolyte systems for rechargeable lithium batteries. The association constants vary extensively for different mixing ratios of propylene to 1,2-dimethoxyethane and for different species of salts. These values are compared with the theoretical values as predicted by the Fuoss and Bjerrum equations. On the basis of this comparison and some physical properties of the solution, the variation in the ionic association constants may be ascribed to the charge of ionic association species, i.e., a contact ion-pair and a solvent-separated ion-pair.

Dielectric Properties of Ca0.7Bi0.3Ti0.7Cr0.3O3 (CBTC)-CaCu3Ti4O12 (CCTO) Composite

NASA Astrophysics Data System (ADS)

Mallmann, E. J. J.; Silva, M. A. S.; Sombra, A. S. B.; Botelho, M. A.; Mazzetto, S. E.; de Menezes, A. S.; Almeida, A. F. L.; Fechine, P. B. A.

2015-01-01

The main object of this work is to study two materials with giant dielectric constants: CaCu3Ti4O12 (CCTO) and Ca0.7Bi0.3Ti0.7Cr0.3O3 (CBTC). CBTC1- x -CCTO x composites were also obtained to create a new dielectric material with dielectric properties between these two phases. Structural properties were studied by x-ray powder diffraction (XRPD), Fourier transform infrared spectroscopy (FT-IR), Raman spectroscopy and dielectric measurements. CCTO showed a cubic phase and CBTC an orthorhombic phase. An interesting result was that the dielectric constant ( K) did not follow the rule of the mixture of Lichtnecker, and this happened due to the presence of other phases of its crystalline structure, which decreases the value of K when compared to the predicted values of Lichtnecker. It was also found that the dielectric properties of the composite are very promising for use in microelectronics, according to the miniaturization factor, which is crucial for those applications.

A new quaternary semiconductor compound (Ba2Sb4GeS10): Ab initio study

NASA Astrophysics Data System (ADS)

Ozisik, Havva Bogaz; Ozisik, Haci; Deligoz, Engin

2017-03-01

The newly synthesised Ba2Sb4GeS10 compound is notable because of the interesting features of the quaternary Sb-containing materials. The first principle method has been used to determine the physical properties of this compound. In particular, the electronic structure has been analysed using both conventional GGA-PBE and HSE06 functional. The values of the band gap for PBE and HSE06 calculations were 1.324 and 1.84 eV, respectively. The calculated elastic constants were used to predict polycrystalline mechanical properties. The estimated Vickers hardness (2.7 GPa) values show that Ba2Sb4GeS10 is soft matter. Moreover, the vibrational properties of the compound have been studied. The calculation of the elastic constants and phonon dispersion curves indicates that the Ba2Sb4GeS10 compound is stable both mechanically and dynamically. Furthermore, the minimum thermal conductivity and optical properties, such as dielectric functions and energy loss function, have also been discussed in detail in this paper.

Determination of the sonic properties of a Nigerian quartz for ultrasonic transducer.

PubMed

Nwadike, Uchechukwu I; Agwu, Kenneth K; Eze, Charles U; Kani, Duke; Agu, Gregory; Enwereuzo, Emmanuel; Obika, Mike; Umoh, Effiong; Ufomba, Emmanuel

2018-03-15

There is abundant quartz deposit in Nigeria which has been used for export and building purposes. However, its electrical and piezoelectric properties have not been studied. Thus, whether it can be used as raw material for the indigenous electric industries is unknown to date. This study aims to characterize the piezoelectric properties of smoky quartz for ultrasonic transducer and determine its sonic properties. In the research approach, the raw quartz was cut into six crystals of rectangular shape using a universal cutter. The crystals were purified with a 100 ml hydrofluoric and hydrochloric acid solution under a temperature of 250°C in a furnace. The sizes, weights, and capacitance of crystals were determined using the standard measuring instruments. The resonance method was used for the determination of the frequency of minimum and maximum impedance of the crystals. The piezoelectric constants of the crystals were derived using the standard formula for determination of piezoelectric constants. The results show that the sonic properties represented by the piezoelectric charge constant (d31) and the piezoelectric voltage constant (g31) values are 2.52 (±1.075) ×10-8c/m2 and 1030.6114 ± 250.89v/m2 respectively. The present study has characterized Nigerian quartz for its piezoelectric properties and found that it was suitable for use in the construction of ultrasonic transducers.

Method for preparing salt solutions having desired properties

DOEpatents

Ally, Moonis R.; Braunstein, Jerry

1994-01-01

The specification discloses a method for preparing salt solutions which exhibit desired thermodynamic properties. The method enables prediction of the value of the thermodynamic properties for single and multiple salt solutions over a wide range of conditions from activity data and constants which are independent of concentration and temperature. A particular application of the invention is in the control of salt solutions in a process to provide a salt solution which exhibits the desired properties.

Dilemma of dilemmas: how collective and individual perspectives can clarify the size dilemma in voluntary linear public goods dilemmas.

PubMed

Shank, Daniel B; Kashima, Yoshihisa; Saber, Saam; Gale, Thomas; Kirley, Michael

2015-01-01

Empirical findings on public goods dilemmas indicate an unresolved dilemma: that increasing size-the number of people in the dilemma-sometimes increases, decreases, or does not influence cooperation. We clarify this dilemma by first classifying public goods dilemma properties that specify individual outcomes as individual properties (e.g., Marginal Per Capita Return) and group outcomes as group properties (e.g., public good multiplier), mathematically showing how only one set of properties can remain constant as the dilemma size increases. Underpinning decision-making regarding individual and group properties, we propose that individuals are motivated by both individual and group preferences based on a theory of collective rationality. We use Van Lange's integrated model of social value orientations to operationalize these preferences as an amalgamation of outcomes for self, outcomes for others, and equality of outcomes. Based on this model, we then predict how the public good's benefit and size, combined with controlling individual versus group properties, produce different levels of cooperation in public goods dilemmas. A two (low vs. high benefit) by three (2-person baseline vs. 5-person holding constant individual properties vs. 5-person holding constant group properties) factorial experiment (group n = 99; participant n = 390) confirms our hypotheses. The results indicate that when holding constant group properties, size decreases cooperation. Yet when holding constant individual properties, size increases cooperation when benefit is low and does not affect cooperation when benefit is high. Using agent-based simulations of individual and group preferences vis-à-vis the integrative model, we fit a weighted simulation model to the empirical data. This fitted model is sufficient to reproduce the empirical results, but only when both individual (self-interest) and group (other-interest and equality) preference are included. Our research contributes to understanding how people's motivations and behaviors within public goods dilemmas interact with the properties of the dilemma to lead to collective outcomes.

Dilemma of Dilemmas: How Collective and Individual Perspectives Can Clarify the Size Dilemma in Voluntary Linear Public Goods Dilemmas

PubMed Central

Shank, Daniel B.; Kashima, Yoshihisa; Saber, Saam; Gale, Thomas; Kirley, Michael

2015-01-01

Empirical findings on public goods dilemmas indicate an unresolved dilemma: that increasing size—the number of people in the dilemma—sometimes increases, decreases, or does not influence cooperation. We clarify this dilemma by first classifying public goods dilemma properties that specify individual outcomes as individual properties (e.g., Marginal Per Capita Return) and group outcomes as group properties (e.g., public good multiplier), mathematically showing how only one set of properties can remain constant as the dilemma size increases. Underpinning decision-making regarding individual and group properties, we propose that individuals are motivated by both individual and group preferences based on a theory of collective rationality. We use Van Lange's integrated model of social value orientations to operationalize these preferences as an amalgamation of outcomes for self, outcomes for others, and equality of outcomes. Based on this model, we then predict how the public good's benefit and size, combined with controlling individual versus group properties, produce different levels of cooperation in public goods dilemmas. A two (low vs. high benefit) by three (2-person baseline vs. 5-person holding constant individual properties vs. 5-person holding constant group properties) factorial experiment (group n = 99; participant n = 390) confirms our hypotheses. The results indicate that when holding constant group properties, size decreases cooperation. Yet when holding constant individual properties, size increases cooperation when benefit is low and does not affect cooperation when benefit is high. Using agent-based simulations of individual and group preferences vis-à-vis the integrative model, we fit a weighted simulation model to the empirical data. This fitted model is sufficient to reproduce the empirical results, but only when both individual (self-interest) and group (other-interest and equality) preference are included. Our research contributes to understanding how people's motivations and behaviors within public goods dilemmas interact with the properties of the dilemma to lead to collective outcomes. PMID:25799355

Parameterizing the equilibrium distribution of chemicals between the dissolved, solid particulate matter, and colloidal matter compartments in aqueous systems

USGS Publications Warehouse

Pankow, J.F.; McKenzie, S.W.

1991-01-01

The manner in which a chemical material partitions among the dissolved (D), participate (P), and colloidal (C) phases affects both its chemical and physical behavior in the aquatic environment. The fractions of the chemical that are present in each of these three phases will be determined by the values of two simple parameters, KpSp/??w and KcSc/??w. The variables Kp and Kc are the particle/water and colloid/water partition constants (mL/g), respectively, Sp and Sc are the volume concentrations of particulate and colloidal material (mg/L), respectively, and ??w is the fractional volume of the system that is aqueous. This parameterization allows a rapid overview of how partitioning (1) changes as a function of chemical partitioning properties and water type, (2) affects apparent partition constants (i.e., Kpapp values) computed between the particulate phase and the remainder of the system, and (3) causes Kpapp values to become independent of chemical properties at high values of KcSc/??w. ?? 1991 American Chemical Society.

Structural and elastic properties of AIBIIIC 2 VI semiconductors

NASA Astrophysics Data System (ADS)

Kumar, V.; Singh, Bhanu P.

2018-01-01

The plane wave pseudo-potential method within density functional theory has been used to calculate the structural and elastic properties of AIBIIIC 2 VI semiconductors. The electronic band structure, density of states, lattice constants (a and c), internal parameter (u), tetragonal distortion (η), energy gap (Eg), and bond lengths of the A-C (dAC) and B-C (dBC) bonds in AIBIIIC 2 VI semiconductors have been calculated. The values of elastic constants (Cij), bulk modulus (B), shear modulus (G), Young's modulus (Y), Poisson's ratio (υ), Zener anisotropy factor (A), Debye temperature (ϴD) and G/B ratio have also been calculated. The values of all 15 parameters of CuTlS2 and CuTlSe2 compounds, and 8 parameters of 20 compounds of AIBIIIC 2 VI family, except AgInS2 and AgInSe2, have been calculated for the first time. Reasonably good agreement has been obtained between the calculated, reported and available experimental values.

Accurate Measurement of the Optical Constants n and k for a Series of 57 Inorganic and Organic Liquids for Optical Modeling and Detection.

PubMed

Myers, Tanya L; Tonkyn, Russell G; Danby, Tyler O; Taubman, Matthew S; Bernacki, Bruce E; Birnbaum, Jerome C; Sharpe, Steven W; Johnson, Timothy J

2018-04-01

For optical modeling and other purposes, we have created a library of 57 liquids for which we have measured the complex optical constants n and k. These liquids vary in their nature, ranging in properties that include chemical structure, optical band strength, volatility, and viscosity. By obtaining the optical constants, one can model most optical phenomena in media and at interfaces including reflection, refraction, and dispersion. Based on the works of others, we have developed improved protocols using multiple path lengths to determine the optical constants n/k for dozens of liquids, including inorganic, organic, and organophosphorus compounds. Detailed descriptions of the measurement and data reduction protocols are discussed; agreement of the derived optical constant n and k values with literature values are presented. We also present results using the n/k values as applied to an optical modeling scenario whereby the derived data are presented and tested for models of 1 µm and 100 µm layers for dimethyl methylphosphonate (DMMP) on both metal (aluminum) and dielectric (soda lime glass) substrates to show substantial differences between the reflected signal from highly reflective substrates and less-reflective substrates.

Thermal Optimization of Growth and Quality in Protein Crystals

NASA Technical Reports Server (NTRS)

Wiencek, John M.

1996-01-01

Experimental evidence suggests that larger and higher quality crystals can be attained in the microgravity of space; however, the effect of growth rate on protein crystal quality is not well documented. This research is the first step towards providing strategies to grow crystals under constant rates of growth. Controlling growth rates at a constant value allows for direct one-to-one comparison of results obtained in microgravity and on earth. The overall goal of the project was to control supersaturation at a constant value during protein crystal growth by varying temperature in a predetermined manner. Applying appropriate theory requires knowledge of specific physicochemical properties of the protein solution including the effect of supersaturation on growth rates and the effect of temperature on protein solubility. Such measurements typically require gram quantities of protein and many months of data acquisition. A second goal of the project applied microcalorimetry for the rapid determination of these physicochemical properties using a minimum amount of protein. These two goals were successfully implemented on hen egg-white lysozyme. Results of these studies are described in the attached reprints.

Magnetic susceptibility and dielectric properties of peat in Central Kalimantan, Indonesia

NASA Astrophysics Data System (ADS)

Budi, Pranitha Septiana; Zulaikah, Siti; Hidayat, Arif; Azzahro, Rosyida

2017-07-01

Peatlands dominate almost all regions of Borneo, yet its utilization has not been developed optimally. Any information in this field could be obtained using soil magnetization methods by determining the magnetic succeptibility in terms of magnetic susceptibility value that could describe the source and type of magnetic minerals which could describe the source and type of magnetic minerals. Moreover, the dielectric properties of peat soil were also investigated to determine the level of water content by using the dielectric constant value. Samples was taken at six different locations along Pulang pisau to Berengbengkel. Magnetic susceptibility mass value at these locations ranged between -0.0009 - 0.712 (×10-6 m3/kg). Based on the average magnetic susceptibility value, samples that were taken from T1, T3 and T5 belonged to the type of paramagnetic mineral, while samples which were taken from T2, T4 and T6 belonged to the group of diamagnetic mineral. The low value of magnetic susceptibility of peat was probably derived from the pedogenic process. The average value of peat soil in six locations has a large dielectric constant value that is 28.2 which indicated that there was considerable moisture content due to the hydrophilic nature of peatland which means that the ability of peat in water binding is considerably high.

Role of aging time on the magnetic properties of Sm2Co17 permanent magnets processed through cold isostatic pressing

NASA Astrophysics Data System (ADS)

Ramudu, M.; Rajkumar, D. M.

2018-04-01

The effect of aging time on the magnetic properties of Sm2Co17 permanent magnets processed through a novel method of cold isostatic pressing was investigated. Sintered Sm2Co17 samples were subjected to different aging times in the range of 10-30 h and their respective microstructures were correlated with the magnetic properties obtained. The values of remanant magnetization (Br) were observed to be constant in samples aged from 10-20 h beyond which a gradual decrease in Br values was observed. The values of coercivity (Hc) displayed a sharp increase in samples aged from 10 to 20 h beyond which the coercivity values showed marginal improvement. Hence a good combination of magnetic properties could be achieved in samples aged for 20 h. A maximum energy product of 27 MGOe was achieved in the 20 h aged sample processed through a novel route.

The H[subscript 3]PO[subscript 4] Acid Ionization Reactions: A Capstone Multiconcept Thermodynamics General Chemistry Laboratory Exercise

ERIC Educational Resources Information Center

Nyasulu, Frazier; Barlag, Rebecca; Wise, Lindy; McMills, Lauren

2013-01-01

The thermodynamic properties of weak acid ionization reactions are determined. The thermodynamic properties are corresponding values of the absolute temperature (T), the weak acid equilibrium constant (K[subscript a]), the enthalpy of ionization (delta[subscript i]H[degrees]), and the entropy of ionization (delta[subscript i]S[degrees]). The…

Viking landing sites, remote-sensing observations, and physical properties of Martian surface materials

USGS Publications Warehouse

Moore, H.J.; Jakosky, B.M.

1989-01-01

Important problems that confront future scientific exploration of Mars include the physical properties of Martian surface materials and the geologic processes that formed the materials. The design of landing spacecraft, roving vehicles, and sampling devices and the selection of landing sites, vehicle traverses, and sample sites will be, in part, guided by the physical properties of the materials. Four materials occur in the sample fields of the Viking landers: (1) drift, (2) crusty to cloddy, (3) blocky, and (4) rock. The first three are soillike. Drift materials is weak, loose, and porous. We estimate that it has a dielectric constant near 2.4 and a thermal inertia near 1 ?? 10-3 to 3 ?? 10-3 (cal cm-2 sec 1 2 K-1) because of its low bulk density, fine grain size, and small cohesion. Crusty to cloddy material is expected to have a dielectric constant near 2.8 and a thermal inertia near 4 ?? 10-3 to 7 ?? 10-3 because of its moderate bulk density and cementation of grains. Blocky material should have a dielectric constant near 3.3 and a thermal inertia near 7 ?? 10-3 to 9 ?? 10-3 because of its moderate bulk density and cementation. Common basaltic rocks have dielectric constans near 8 and thermal inertias near 30 ?? 10-3 to 60 ?? 10-3. Comparisons of estimated dielectric constants and thermal inertias of the materials at the landing sites with those obtained remotely by Earth-based radars and Viking Orbiter thermal sensors suggest that the materials at the landing sites are good analogs for materials elsewhere on Mars. Correlation of remotely estimated dielectric constant and thermal inertias indicates two modal values for paired values of dielectric constants and thermal inertias near (A) 2 and 2 ?? 10-3 and (B) 3 and 6 ?? 10-3, respectively. These two modes are comparable to the dielectric constants and thermal inertias for drift and crusty to cloddy material, respectively. Dielectric constants and thermal inertias for blocky material are larger but conistent with values in the northern plains. Our interprertations are compatible with an aeolian origin for drift and similar materials elsewhere on Mars. The postulate that moderate dielectric constants and thermal inertias larger than 3 or 4 ?? 10-3 are produced by cementation of soillike materials is partly consistent with the data. The average dielectric constant and thermal inertia and their correlation with one another suggest that most of the surface of Mars should present few difficulties to future surface exploration, but some surfaces may present difficulties for spacecraft that are not suitably designed. ?? 1989.

Fluorescence and Nonlinear Optical Properties of Alizarin Red S in Solvents and Droplet.

PubMed

Sangsefedi, Seyed Ahmad; Sharifi, Soheil; Rezaion, Hadi Rastegar Moghaddam; Azarpour, Afshin

2018-05-28

The enhancement of the nonlinear properties of materials is an interesting topic since it has many applications in optical devices and medicines. The Z-scan technique was used to study the values of the two-photon absorption (β), second-order molecular hyperpolarizability (γ R ), third-order susceptibility (χ R ), and nonlinear refractive index (n 2 ) of Alizarin Red S in different media using a continuous-wave diode-pump laser radiation at 532 nm. For Alizarin Red S in a droplet, the β, n 2 , χ R, and γ R were estimated at the order of 10 -7  cm 2 /W and 10 -12  cm/W, 10 -3  m 3  W -1  s -1 and 10 -24  m 6  W -1  s -1 , respectively. The results indicated that the values of β and n 2 reduced, whereas the values of χ R and γ R were enhanced when the solvent was changed from droplet to water, DMF, and dimethyl sulfoxide due to the change in the solvent's dielectric constant (ε). Moreover, the values of β were enhanced by an increase in the concentration of the surfactant in the aqueous solution. The absorption spectra of Alizarin Red S in the aqueous solution was observed at 428 nm, and a few red shifts in the absorption spectra were observed with a reduction in the dielectric constant of the medium. The same effect was observed in the absorption spectra of Alizarin Red S in the droplet when the bulk dielectric constant reduced. The dielectric constant can affect the fluorescence spectra of Alizarin Red S when the solution is changed from water to dimethyl sulfoxide. The dipole moments of Alizarin Red S in the different media were studied using the quantum perturbation theory.

Frequency-constant Q, unity and disorder

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

Hargreaves, N.D.

1995-12-31

In exploration geophysics we obtain information about the earth by observing its response to different types of applied force. The response can cover the full range of possible Q values (where Q, the quality factor, is a measure of energy dissipation), from close to infinity in the case of deep crustal seismic to close to 0 in the case of many electromagnetic methods. When Q is frequency-constant, however, the various types of response have a common scaling behavior and can be described as being self-affine. The wave-equation then takes on a generalised form, changing from the standard wave-equation at Qmore » = {infinity} to the diffusion equation at Q = 0, via lossy, diffusive, propagation at intermediate Q values. Solutions of this wave-diffusion equation at any particular Q value can be converted to an equivalent set of results for any other Q value. In particular it is possible to convert from diffusive to wave propagation by a mapping from Q < {infinity} to Q = {infinity}. In the context of seismic sounding this is equivalent to applying inverse Q-filtering; in a more general context the mapping integrates different geophysical observations by referencing them to the common result at Q = {infinity}. The self-affinity of the observations for frequency-constant Q is an expression of scale invariance in the fundamental physical properties of the medium of propagation, this being the case whether the mechanism of diffusive propagation is scattering of intrinsic attenuation. Scale invariance, or fractal scaling, is a general property of disordered systems; the assumption of frequency-constant Q not only implies a unity between different geophysical observations, but also suggests that it is the disordered nature of the earth`s sub-surface that is the unifying factor.« less

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

2016-10-01

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

Preparation of a Carbon Doped Tissue-Mimicking Material with High Dielectric Properties for Microwave Imaging Application

PubMed Central

Lan, Siang-Wen; Weng, Min-Hang; Yang, Ru-Yuan; Chang, Shoou-Jinn; Chung, Yaoh-Sien; Yu, Tsung-Chih; Wu, Chun-Sen

2016-01-01

In this paper, the oil-in-gelatin based tissue-mimicking materials (TMMs) doped with carbon based materials including carbon nanotube, graphene ink or lignin were prepared. The volume percent for gelatin based mixtures and oil based mixtures were both around 50%, and the doping amounts were 2 wt %, 4 wt %, and 6 wt %. The effect of doping material and amount on the microwave dielectric properties including dielectric constant and conductivity were investigated over an ultra-wide frequency range from 2 GHz to 20 GHz. The coaxial open-ended reflection technology was used to evaluate the microwave dielectric properties. Six measured values in different locations of each sample were averaged and the standard deviations of all the measured dielectric properties, including dielectric constant and conductivity, were less than one, indicating a good uniformity of the prepared samples. Without doping, the dielectric constant was equal to 23 ± 2 approximately. Results showed with doping of carbon based materials that the dielectric constant and conductivity both increased about 5% to 20%, and the increment was dependent on the doping amount. By proper selection of doping amount of the carbon based materials, the prepared material could map the required dielectric properties of special tissues. The proposed materials were suitable for the phantom used in the microwave medical imaging system. PMID:28773678

The Significance of Acid/Base Properties in Drug Discovery

PubMed Central

Manallack, David T.; Prankerd, Richard J.; Yuriev, Elizabeth; Oprea, Tudor I.; Chalmers, David K.

2013-01-01

While drug discovery scientists take heed of various guidelines concerning drug-like character, the influence of acid/base properties often remains under-scrutinised. Ionisation constants (pKa values) are fundamental to the variability of the biopharmaceutical characteristics of drugs and to underlying parameters such as logD and solubility. pKa values affect physicochemical properties such as aqueous solubility, which in turn influences drug formulation approaches. More importantly, absorption, distribution, metabolism, excretion and toxicity (ADMET) are profoundly affected by the charge state of compounds under varying pH conditions. Consideration of pKa values in conjunction with other molecular properties is of great significance and has the potential to be used to further improve the efficiency of drug discovery. Given the recent low annual output of new drugs from pharmaceutical companies, this review will provide a timely reminder of an important molecular property that influences clinical success. PMID:23099561

On the radiative and thermodynamic properties of the cosmic radiations using COBE FIRAS instrument data: I. Cosmic microwave background radiation

NASA Astrophysics Data System (ADS)

Fisenko, Anatoliy I.; Lemberg, Vladimir

2014-07-01

Using the explicit form of the functions to describe the monopole and dipole spectra of the Cosmic Microwave Background (CMB) radiation, the exact expressions for the temperature dependences of the radiative and thermodynamic functions, such as the total radiation power per unit area, total energy density, number density of photons, Helmholtz free energy density, entropy density, heat capacity at constant volume, and pressure in the finite range of frequencies v 1≤ v≤ v 2 are obtained. Since the dependence of temperature upon the redshift z is known, the obtained expressions can be simply presented in z representation. Utilizing experimental data for the monopole and dipole spectra measured by the COBE FIRAS instrument in the 60-600 GHz frequency interval at the temperature T=2.72548 K, the values of the radiative and thermodynamic functions, as well as the radiation density constant a and the Stefan-Boltzmann constant σ are calculated. In the case of the dipole spectrum, the constants a and σ, and the radiative and thermodynamic properties of the CMB radiation are obtained using the mean amplitude T amp=3.358 mK. It is shown that the Doppler shift leads to a renormalization of the radiation density constant a, the Stefan-Boltzmann constant σ, and the corresponding constants for the thermodynamic functions. The expressions for new astrophysical parameters, such as the entropy density/Boltzmann constant, and number density of CMB photons are obtained. The radiative and thermodynamic properties of the Cosmic Microwave Background radiation for the monopole and dipole spectra at redshift z≈1089 are calculated.

Microwave properties of ice from The Great Lakes

NASA Technical Reports Server (NTRS)

Vickers, R. S.

1975-01-01

The increasing use of radar systems as remote sensors of ice thickness has revealed a lack of basic data on the microwave properties of fresh-water ice. A program, in which the complex dielectric constant was measured for a series of ice samples taken from the Great Lakes, is described. The measurements were taken at temperatures of -5, -10, and -15 C. It is noted that the ice has considerable internal layered structure, and the effects of the layering are examined. Values of 3.0 to 3.2 are reported for the real part of the dielectric constant, with an error bar of + or - 0.01.

Influence of flow constraints on the properties of the critical endpoint of symmetric nuclear matter

NASA Astrophysics Data System (ADS)

Ivanytskyi, A. I.; Bugaev, K. A.; Sagun, V. V.; Bravina, L. V.; Zabrodin, E. E.

2018-06-01

We propose a novel family of equations of state for symmetric nuclear matter based on the induced surface tension concept for the hard-core repulsion. It is shown that having only four adjustable parameters the suggested equations of state can, simultaneously, reproduce not only the main properties of the nuclear matter ground state, but the proton flow constraint up its maximal particle number densities. Varying the model parameters we carefully examine the range of values of incompressibility constant of normal nuclear matter and its critical temperature, which are consistent with the proton flow constraint. This analysis allows us to show that the physically most justified value of nuclear matter critical temperature is 15.5-18 MeV, the incompressibility constant is 270-315 MeV and the hard-core radius of nucleons is less than 0.4 fm.

Investigation of the acid-base and electromigration properties of 5-azacytosine derivatives using capillary electrophoresis and density functional theory calculations.

PubMed

Geffertová, Denisa; Ali, Syed Tahir; Šolínová, Veronika; Krečmerová, Marcela; Holý, Antonín; Havlas, Zdeněk; Kašička, Václav

2017-01-06

Capillary electrophoresis (CE) and quantum mechanical density functional theory (DFT) were applied to the investigation of the acid-base and electromigration properties of important compounds: newly synthesized derivatives of 5-azacytosine - analogs of efficient antiviral drug cidofovir. These compounds exhibit a strong antiviral activity and they are considered as potential new antiviral agents. For their characterization and application, it is necessary to know their acid-base properties, particularly the acidity constants (pK a ) of their ionogenic groups (the basic N 3 atom of the triazine ring and the acidic phosphonic acid group in the alkyl chain). First, the mixed acidity constants (pK a mix ) of these ionogenic groups and the ionic mobilities of these compounds were determined by nonlinear regression analysis of the pH dependence of their effective electrophoretic mobilities. Effective mobilities were measured by CE in a series of background electrolytes in a wide pH range (2.0-10.5), at constant ionic strength (25mM) and constant temperature (25°C). Subsequently, the pK a mix values were recalculated to thermodynamic pK a values using the Debye-Hückel theory. The thermodynamic pK a value of the NH + moiety at the N 3 atom of the triazine ring was found to be in the range 2.82-3.30, whereas the pK a of the hydrogenphosphonate group reached values from 7.19 to 7.47, depending on the structure of the analyzed compounds. These experimentally determined pK a values were in good agreement with those calculated by quantum mechanical DFT. In addition, DFT calculations revealed that from the four nitrogen atoms in the 5-azacytosine moiety, the N 3 atom of the triazine ring is preferentially protonated. Effective charges of analyzed compounds ranged from zero or close-to-zero values at pH 2 to -2 elementary charges at pH≥9. Ionic mobilities were in the range (-16.7 to -19.1)×10 -9 m 2 V -1 s -1 for univalent anions and in the interval (-26.9 to -30.3)×10 -9 m 2 V -1 s -1 for divalent anions. Copyright © 2016 Elsevier B.V. All rights reserved.

Rapid experimental measurements of physicochemical properties to inform models and testing.

PubMed

Nicolas, Chantel I; Mansouri, Kamel; Phillips, Katherine A; Grulke, Christopher M; Richard, Ann M; Williams, Antony J; Rabinowitz, James; Isaacs, Kristin K; Yau, Alice; Wambaugh, John F

2018-05-02

The structures and physicochemical properties of chemicals are important for determining their potential toxicological effects, toxicokinetics, and route(s) of exposure. These data are needed to prioritize the risk for thousands of environmental chemicals, but experimental values are often lacking. In an attempt to efficiently fill data gaps in physicochemical property information, we generated new data for 200 structurally diverse compounds, which were rigorously selected from the USEPA ToxCast chemical library, and whose structures are available within the Distributed Structure-Searchable Toxicity Database (DSSTox). This pilot study evaluated rapid experimental methods to determine five physicochemical properties, including the log of the octanol:water partition coefficient (known as log(K ow ) or logP), vapor pressure, water solubility, Henry's law constant, and the acid dissociation constant (pKa). For most compounds, experiments were successful for at least one property; log(K ow ) yielded the largest return (176 values). It was determined that 77 ToxPrint structural features were enriched in chemicals with at least one measurement failure, indicating which features may have played a role in rapid method failures. To gauge consistency with traditional measurement methods, the new measurements were compared with previous measurements (where available). Since quantitative structure-activity/property relationship (QSAR/QSPR) models are used to fill gaps in physicochemical property information, 5 suites of QSPRs were evaluated for their predictive ability and chemical coverage or applicability domain of new experimental measurements. The ability to have accurate measurements of these properties will facilitate better exposure predictions in two ways: 1) direct input of these experimental measurements into exposure models; and 2) construction of QSPRs with a wider applicability domain, as their predicted physicochemical values can be used to parameterize exposure models in the absence of experimental data. Published by Elsevier B.V.

The effect of solid interaction forces on pneumatic handling of sorbent powders

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

Lee, R.J.; Fan, L.S.

1993-06-01

This study shows that a comparison of powder characteristics--particle morphologies, particle size distributions, and static dielectric and Hamaker constants--can be used to interpret differences in dispersion and transport behavior between powders. These differences are attributed to the relative values of the solid-solid interaction forces experience by each powder in the process. The static dielectric constants of the powders are used as the material properties related to the relative magnitudes of the electrostatic forces. Similarly, the Hamaker constants are the material properties used to indicate the relative magnitudes of the van der Waals forces. The effects of differences in particle morphologiesmore » and size distributions are used to evaluate the dispersibility and efficiency of transport of four calcium-based powder materials used as sorbents in flue-gas desulfurization.« less

Protein dielectric constants determined from NMR chemical shift perturbations.

PubMed

Kukic, Predrag; Farrell, Damien; McIntosh, Lawrence P; García-Moreno E, Bertrand; Jensen, Kristine Steen; Toleikis, Zigmantas; Teilum, Kaare; Nielsen, Jens Erik

2013-11-13

Understanding the connection between protein structure and function requires a quantitative understanding of electrostatic effects. Structure-based electrostatic calculations are essential for this purpose, but their use has been limited by a long-standing discussion on which value to use for the dielectric constants (ε(eff) and ε(p)) required in Coulombic and Poisson-Boltzmann models. The currently used values for ε(eff) and ε(p) are essentially empirical parameters calibrated against thermodynamic properties that are indirect measurements of protein electric fields. We determine optimal values for ε(eff) and ε(p) by measuring protein electric fields in solution using direct detection of NMR chemical shift perturbations (CSPs). We measured CSPs in 14 proteins to get a broad and general characterization of electric fields. Coulomb's law reproduces the measured CSPs optimally with a protein dielectric constant (ε(eff)) from 3 to 13, with an optimal value across all proteins of 6.5. However, when the water-protein interface is treated with finite difference Poisson-Boltzmann calculations, the optimal protein dielectric constant (ε(p)) ranged from 2 to 5 with an optimum of 3. It is striking how similar this value is to the dielectric constant of 2-4 measured for protein powders and how different it is from the ε(p) of 6-20 used in models based on the Poisson-Boltzmann equation when calculating thermodynamic parameters. Because the value of ε(p) = 3 is obtained by analysis of NMR chemical shift perturbations instead of thermodynamic parameters such as pK(a) values, it is likely to describe only the electric field and thus represent a more general, intrinsic, and transferable ε(p) common to most folded proteins.

Dielectric properties of single wall carbon nanotubes-based gelatin phantoms

NASA Astrophysics Data System (ADS)

Altarawneh, M. M.; Alharazneh, G. A.; Al-Madanat, O. Y.

In this work, we report the dielectric properties of Single wall Carbon Nanotubes (SWCNTs)-based phantom that is mainly composed of gelatin and water. The fabricated gelatin-based phantom with desired dielectric properties was fabricated and doped with different concentrations of SWCNTs (e.g., 0%, 0.05%, 0.10%, 0.15%, 0.2%, 0.4% and 0.6%). The dielectric constants (real ɛ‧ and imaginary ɛ‧‧) were measured at different positions for each sample as a function of frequency (0.5-20GHz) and concentrations of SWCNTs and their averages were found. The Cole-Cole plot (ɛ‧ versus ɛ‧‧) was obtained for each concentration of SWCNTs and was used to obtain the static dielectric constant ɛs, the dielectric constant at the high limit of frequency ɛ∞ and the average relaxation time τ. The measurements showed that the fabricated samples are in good homogeneity and the SWCNTs are dispersed well in the samples as an acceptable standard deviation is achieved. The study showed a linear increase in the static dielectric constant ɛs and invariance of the average relaxation time τ and the value of ɛ∞ at room temperature for the investigated concentrations of SWCNTs.

EXPRESS: Accurate Measurement of the Optical Constants n and k for a Series of 57 Inorganic and Organic Liquids for Optical Modeling and Detection

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

Myers, Tanya L.; Tonkyn, Russell G.; Danby, Tyler O.

For optical modeling and other purposes, we have created a library of 57 liquids for which we have measured the complex optical constants n and k. These liquids vary in their nature, ranging in properties including chemical structure, optical band strength, volatility and viscosity. By obtaining the optical constants one can in principle model most optical phenomena in media and at interfaces including reflection, refraction and dispersion. Based on the original methods of J.E. Bertie et al.1 [1Bert1], we have developed improved protocols using multiple path lengths to determine the optical constants n/k for dozens of liquids, including inorganic, organicmore » and organophosphorus compounds. Detailed descriptions of the measurement and data reduction protocols are discussed; agreement of the derived optical constant n and k values with literature values are presented. We also present results using the n/k values as applied to an optical modeling scenario whereby the derived data are presented and tested for models of 1 µm and 100 µm layers for DMMP (dimethyl methyl phosphonate) on both metal (aluminum) and dielectric (soda lime glass) substrates to show substantial differences between the reflected signal from highly reflective substrates and less-reflective substrates.« less

Strongly nonlinear composite dielectrics: A perturbation method for finding the potential field and bulk effective properties

NASA Astrophysics Data System (ADS)

Blumenfeld, Raphael; Bergman, David J.

1991-10-01

A class of strongly nonlinear composite dielectrics is studied. We develop a general method to reduce the scalar-potential-field problem to the solution of a set of linear Poisson-type equations in rescaled coordinates. The method is applicable for a large variety of nonlinear materials. For a power-law relation between the displacement and the electric fields, it is used to solve explicitly for the value of the bulk effective dielectric constant ɛe to second order in the fluctuations of its local value. A simlar procedure for the vector potential, whose curl is the displacement field, yields a quantity analogous to the inverse dielectric constant in linear dielectrics. The bulk effective dielectric constant is given by a set of linear integral expressions in the rescaled coordinates and exact bounds for it are derived.

Frequency and temperature dependence of dielectric and ac electrical properties of NiFe2O4-ZnO multiferroic nanocomposite

NASA Astrophysics Data System (ADS)

Dutta, Papia; Mandal, S. K.; Dey, P.; Nath, A.

2018-04-01

We have presented the ac electrical properties and dielectric studies of 0.5 NiFe2O4 - 0.5 ZnO multiferroic nanocomposites prepared through low temperature "pyrophoric reaction process". Structural characterization has been carried out through X-ray diffraction technique, which shows the co-existence of both the phases of the nanocomposites. The ac electrical properties of nanocomposites have been studied employing impedance spectroscopy technique. The impedance value is found to increase with increase in magnetic field attributing the magnetostriction property of the composites. Dielectric constant is found to decrease with both the increase in magnetic fields and temperatures. Studies of dielectric constant reveal the Maxwell Wagner interfacial polarization at low frequency regime. Relaxation frequency as a function of magnetic fields and temperatures is found to shift towards the high frequency region.

Characterization of complexes between phenethylamine enantiomers and β-cyclodextrin derivatives by capillary electrophoresis-Determination of binding constants and complex mobilities.

PubMed

Wahl, Joachim; Furuishi, Takayuki; Yonemochi, Etsuo; Meinel, Lorenz; Holzgrabe, Ulrike

2017-04-01

To optimize chiral separation conditions and to improve the knowledge of enantioseparation, it is important to know the binding constants K between analytes and cyclodextrins and the electrophoretic mobilities of the temporarily formed analyte-cyclodextrin-complexes. K values for complexes between eight phenethylamine enantiomers, namely ephedrine, pseudoephedrine, methylephedrine and norephedrine, and four different β-cyclodextrin derivatives were determined by affinity capillary electrophoresis. The binding constants were calculated from the electrophoretic mobility values of the phenethylamine enantiomers at increasing concentrations of cyclodextrins in running buffer. Three different linear plotting methods (x-reciprocal, y-reciprocal, double reciprocal) and nonlinear regression were used for the determination of binding constants with β-cyclodextrin, (2-hydroxypropyl)-β-cyclodextrin, methyl-β-cyclodextrin and 6-O-α-maltosyl-β-cyclodextrin. The cyclodextrin concentration in a 50 mM phosphate buffer pH 3.0 was varied from 0 to 12 mM. To investigate the influence of the binding constant values on the enantioseparation the observed electrophoretic selectivities were compared with the obtained K values and the calculated enantiomer-cyclodextrin-complex mobilities. The different electrophoretic mobilities of the temporarily formed complexes were crucial factors for the migration order and enantioseparation of ephedrine derivatives. To verify the apparent binding constants determined by capillary electrophoresis, a titration process using ephedrine enantiomers and β-cyclodextrin was carried out. Furthermore, the isothermal titration calorimetry measurements gave information about the thermal properties of the complexes. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stress relaxation properties of four orthodontic aligner materials: A 24-hour in vitro study.

PubMed

Lombardo, Luca; Martines, Elisa; Mazzanti, Valentina; Arreghini, Angela; Mollica, Francesco; Siciliani, Giuseppe

2017-01-01

To investigate the stress release properties of four thermoplastic materials used to make orthodontic aligners when subjected to 24 consecutive hours of deflection. Four types of aligner materials (two single and two double layered) were selected. After initial yield strength testing to characterize the materials, each sample was subjected to a constant load for 24 hours in a moist, temperature-regulated environment, and the stress release over time was measured. The test was performed three times on each type of material. All polymers analyzed released a significant amount of stress during the 24-hour period. Stress release was greater during the first 8 hours, reaching a plateau that generally remained constant. The single-layer materials, F22 Aligner polyurethane (Sweden & Martina, Due Carrare, Padova, Italy) and Duran polyethylene terephthalate glycol-modified (SCHEU, Iserlohn, Germany), exhibited the greatest values for both absolute stress and stress decay speed. The double-layer materials, Erkoloc-Pro (Erkodent, Pfalzgrafenweiler, Germany) and Durasoft (SCHEU), exhibited very constant stress release, but at absolute values up to four times lower than the single-layer samples tested. Orthodontic aligner performance is strongly influenced by the material of their construction. Stress release, which may exceed 50% of the initial stress value in the early hours of wear, may cause significant changes in the behavior of the polymers at 24 hours from the application of orthodontic loads, which may influence programmed tooth movement.

Preparation and Electrical Properties of La0.9Sr0.1TiO3+δ

PubMed Central

Li, Wenzhi; Ma, Zhuang; Gao, Lihong; Wang, Fuchi

2015-01-01

La1−xSrxTiO3+δ (LST) has been studied in many fields, especially in the field of microelectronics due to its excellent electrical performance. Our previous theoretical simulated work has suggested that LST has good dielectric properties, but there are rare reports about this, especially experimental reports. In this paper, LST was prepared using a solid-state reaction method. The X-rays diffraction (XRD), scanning electron microscope (SEM), broadband dielectric spectroscopy, impedance spectroscopy and photoconductive measurement were used to characterize the sample. The results show that the values of dielectric parameters (the relative dielectric constant εr and dielectric loss tanδ), dependent on temperature, are stable under 350 °C and the value of the relative dielectric constant and dielectric loss are about 52–88 and 6.5 × 10−3, respectively. Its value of conductivity increases with rise in temperature, which suggests its negative temperature coefficient of the resistance. In addition, the band gap of LST is about 3.39 eV, so it belongs to a kind of wide-band-gap semiconductor materials. All these indicate that LST has anti-interference ability and good dielectric properties. It could have potential applications as an electronic material. PMID:28787995

Metastability in the Spin-1 Blume-Emery-Griffiths Model within Constant Coupling Approximation

NASA Astrophysics Data System (ADS)

Ekiz, C.

2017-02-01

In this paper, the equilibrium properties of spin-1 Blume-Emery-Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.

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

Myers, Tanya L.; Tonkyn, Russell G.; Danby, Tyler O.

For optical modeling and other purposes, we have created a library of 57 liquids for which we have measured the complex optical constants n and k. These liquids vary in their nature, ranging in properties including chemical structure, optical band strength, volatility and viscosity. By obtaining the optical constants one can in principle model most optical phenomena in media and at interfaces including reflection, refraction and dispersion. Based on the original methods of J.E. Bertie et al.1 [1Bert1], we have developed improved protocols using multiple path lengths to determine the optical constants n/k for dozens of liquids, including inorganic, organicmore » and organophosphorus compounds. Detailed descriptions of the measurement and data reduction protocols are discussed; agreement of the derived optical constant n and k values with literature values are presented. We also present results using the n/k values as applied to an optical modeling scenario whereby the derived data are presented and tested for models of 1 µm and 100 µm layers for DMMP (dimethyl methyl phosphonate) on both metal (aluminum) and dielectric (soda lime glass) substrates to show substantial differences between the reflected signal from highly reflective substrates and less-reflective substrates.« less

New dielectric elastomers with improved properties for energy harvesting and actuation

NASA Astrophysics Data System (ADS)

Stiubianu, George; Bele, Adrian; Tugui, Codrin; Musteata, Valentina

2015-02-01

New materials with large value for dielectric constant were obtained by using siloxane and chemically modified lignin. The modified lignin does not act as a stiffening filler material for the siloxane but acts as bulk filler, preserving the softness and low value of Young's modulus specific for silicones. The measured values for dielectric constant compare positively with the ones for previously tested dielectric elastomers based on siloxane rubber or acrylic rubber loaded with ceramic nanoparticles. The new materials use the well-known silicone chemistry and lignin which is available worldwide in large amounts as a by-product of pulp and paper industry, making its manufacturing affordable. The prepared dielectric elastomers were tested for possible applications for wave, wind and kinetic body motion energy harvesting. Siloxane, lignin, dielectric

Pion properties at finite isospin chemical potential with isospin symmetry breaking

NASA Astrophysics Data System (ADS)

Wu, Zuqing; Ping, Jialun; Zong, Hongshi

2017-12-01

Pion properties at finite temperature, finite isospin and baryon chemical potentials are investigated within the SU(2) NJL model. In the mean field approximation for quarks and random phase approximation fpr mesons, we calculate the pion mass, the decay constant and the phase diagram with different quark masses for the u quark and d quark, related to QCD corrections, for the first time. Our results show an asymmetry between μI <0 and μI >0 in the phase diagram, and different values for the charged pion mass (or decay constant) and neutral pion mass (or decay constant) at finite temperature and finite isospin chemical potential. This is caused by the effect of isospin symmetry breaking, which is from different quark masses. Supported by National Natural Science Foundation of China (11175088, 11475085, 11535005, 11690030) and the Fundamental Research Funds for the Central Universities (020414380074)

Effect of Shock Waves on Dielectric Properties of KDP Crystal

NASA Astrophysics Data System (ADS)

Sivakumar, A.; Suresh, S.; Pradeep, J. Anto; Balachandar, S.; Martin Britto Dhas, S. A.

2018-05-01

An alternative non-destructive approach is proposed and demonstrated for modifying electrical properties of crystal using shock-waves. The method alters dielectric properties of a potassium dihydrogen phosphate (KDP) crystal by loading shock-waves generated by a table-top shock tube. The experiment involves launching the shock-waves perpendicular to the (100) plane of the crystal using a pressure driven table-top shock tube with Mach number 1.9. Electrical properties of dielectric constant, dielectric loss, permittivity, impedance, AC conductivity, DC conductivity and capacitance as a function of spectrum of frequency from 1 Hz to 1 MHz are reported for both pre- and post-shock wave loaded conditions of the KDP crystal. The experimental results reveal that dielectric constant of KDP crystal is sensitive to the shock waves such that the value decreases for the shock-loaded KDP sample from 158 to 147. The advantage of the proposed approach is that it is an alternative to the conventional doping process for tailoring dielectric properties of this type of crystal.

Colossal dielectric constant in PrFeO 3 semiconductor ceramics

NASA Astrophysics Data System (ADS)

Prasad, Bandi Vittal; Rao, G. Narsinga; Chen, J. W.; Babu, D. Suresh

2012-02-01

The perovskite PrFeO 3 ceramics were synthesized via sol-gel method. The dielectric properties and impedance spectroscopy (IS) of these ceramics were studied in the frequency range from 100 Hz to 1000 kHz in the temperature range from 80 K to 300 K. These materials exhibited colossal dielectric constant value of ˜10 4 at room temperature. The response is similar to that observed for relaxorferroelectrics. IS data analysis indicates the ceramics to be electrically heterogeneous semiconductor consisting of semiconducting grains with dielectric constant 30 and more resistive grain boundaries with effective dielectric constant ˜10 4. We conclude, therefore that grain boundary effect is the primary source for the high effective permittivity in PrFeO 3 ceramics.

Mechanical and thermodynamic properties of AlX (X = N, P, As) compounds

NASA Astrophysics Data System (ADS)

Xu, Lifang; Bu, Wei

2017-09-01

The Vickers hardness of various AlX (X = N, P, As) compound polymorphs were calculated with the bond resistance model. Thermodynamic properties, such as vibrational entropy, constant volume specific heat and Debye temperatures, were calculated using phonon dispersion relations and phonon density of states (DOS). The calculated values are in good agreement with the previous experimental and theoretical data. For the same structure of AlX (X = N, P, As) compounds, their hardness and Debye temperatures both decrease with the X atomic number. The wurtzite (wz) and zincblende (zb) structures of the same compounds AlX share an almost identical hardness, but have different Debye temperatures. The difference between wz and zb structures increases as the atomic number of X increases. The thermodynamic properties reveal that the constant volume specific heat approaches the Dulong-Petit rule at high temperatures.

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

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

Pagare, G., E-mail: gita-pagare@yahoo.co.in; Abraham, Jisha A.; Department of Physics, National Defence Academy, Pune-411023

2015-06-24

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linearmore » optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.« less

Elasticity and wave velocity in fcc iron (austenite) at elevated temperatures - Experimental verification of ab-initio calculations.

PubMed

Hutchinson, Bevis; Malmström, Mikael; Lönnqvist, Johan; Bate, Pete; Ehteshami, Hossein; Korzhavyi, Pavel A

2018-07-01

High temperature crystal elasticity constants for face centred cubic austenite are important for interpreting the ultrasonic properties of iron and steels but cannot be determined by normal single crystal methods. Values of these constants have recently been calculated using an ab-initio approach and the present work was carried out to test their applicability using laser-ultrasonic measurements. Steel samples having a known texture were examined at temperatures between 800 °C and 1100 °C to measure the velocity of longitudinal P-waves which were found to be in good agreement with modelled values. Copyright © 2018 Elsevier B.V. All rights reserved.

Relationship between the Amount of Bitter Substances Adsorbed onto Lipid/Polymer Membrane and the Electric Response of Taste Sensors

PubMed Central

Toko, Kiyoshi; Hara, Daichi; Tahara, Yusuke; Yasuura, Masato; Ikezaki, Hidekazu

2014-01-01

The bitterness of bitter substances can be measured by the change in the membrane electric potential caused by adsorption (CPA) using a taste sensor (electronic tongue). In this study, we examined the relationship between the CPA value due to an acidic bitter substance and the amount of the bitter substance adsorbed onto lipid/polymer membranes, which contain different lipid contents, used in the taste sensor. We used iso-α-acid which is an acidic bitter substance found in several foods and beverages. The amount of adsorbed iso-α-acid, which was determined by spectroscopy, showed a maximum at the lipid concentration 0.1 wt % of the membrane, and the same phenomenon was observed for the CPA value. At the higher lipid concentration, however, the amount adsorbed decreased and then remained constant, while the CPA value decreased monotonically to zero. This constant adsorption amount was observed when the membrane potential in the reference solution did not change with increasing lipid concentration. The decrease in CPA value in spite of the constant adsorption amount is caused by a decrease in the sensitivity of the membrane as the surface charge density increases. The reason why the peaks appeared in both the CPA value and adsorption amount is based on the contradictory adsorption properties of iso-α-acid. The increasing charged lipid concentration of the membrane causes an increasing electrostatic attractive interaction between iso-α-acid and the membrane, but simultaneously causes a decreasing hydrophobic interaction that results in decreasing adsorption of iso-α-acid, which also has hydrophobic properties, onto the membrane. Estimates of the amount of adsorption suggest that iso-α-acid molecules are adsorbed onto both the surface and interior of the membrane. PMID:25184491

Dielectric properties, optimum formulation and microwave baking conditions of chickpea cakes.

PubMed

Alifakı, Yaşar Özlem; Şakıyan, Özge

2017-03-01

The aim of this study was to correlate dielectric properties with quality parameters, and to optimize cake formulation and baking conditions by response surface methodology. Weight loss, color, specific volume, hardness and porosity were evaluated. The samples with different DATEM (0.4, 0.8 and 1.2%) and chickpea flour concentrations (30, 40 and 50%) were baked in microwave oven at different power (300, 350, 400 W) and baking times (2.50, 3.0, 3.50 min). It was found that microwave power showed significant effect on color, while baking time showed effect on weight loss, porosity, hardness, specific volume and dielectric properties. Emulsifier level affected porosity, specific volume and dielectric constant. Chickpea flour level affected porosity, color, hardness and dielectric properties of cakes. The optimum microwave power, baking time, DATEM level and chickpea flour level were found as 400 W, 2.84 min, 1.2% and 30%, respectively. The comparison between conventionally baked and the microwave baked cakes at optimum points showed that color difference, weight loss, specific volume and porosity values of microwave baked cakes were less than those of conventionally baked cakes, on the other hand, hardness values were higher. Moreover, a negative correlation between dielectric constant and porosity, and weight loss values were detected for microwave baked samples. A negative correlation between dielectric loss factor and porosity was observed. These correlations indicated that quality characteristics of a microwave baked cake sample can be assessed from dielectric properties. These correlations provides understanding on the behavior of food material during microwave processing.

Solvation Thermodynamic Properties of Hydrogen Sulfide in [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] Ionic Liquids, Determined by Molecular Simulations.

PubMed

Sánchez-Badillo, Joel; Gallo, Marco; Alvarado, Sandra; Glossman-Mitnik, Daniel

2015-08-20

Removal of hydrogen sulfide (H2S) and acid gases from natural gas is accomplished by absorption processes using a solvent. The gas solubility in a liquid can be used to measure the degree of removal of the gas and is quantified by the Henry's constant, the free energy of solvation at infinite dilution, or the excess chemical potential. In this work, Henry's constants and thermodynamic properties of solvation of H2S were calculated in three ionic liquids: [C4mim][PF6], [C4mim][BF4], and [C4mim][Cl] ([C4mim], 1-butyl-3-methyl imidazolium). The first step in this work was the evaluation of the force fields for the gas and condensed phases in order to obtain accurate values for the excess chemical potential for H2S on each ionic liquid using free energy perturbation techniques. In the H2S-[C4mim][PF6] and H2S-[C4mim][BF4] systems, the results obtained by molecular simulation agree with the experimental values reported in the literature. However, the solvation free energy calculated for the H2S-[C4mim][Cl] system can be considered predictive because of the lack of experimental data at the simulated conditions. Based on these results, the best solvent for removing H2S is [C4mim][Cl] because it has the highest affinity for this species (lowest value of the Henry's constant). Also, solvation thermodynamic properties such as enthalpy and entropy were calculated in order to evaluate their contribution to the free energy of solvation.

Epitaxial growth and magnetic properties of Fe4-xMnxN thin films grown on MgO(0 0 1) substrates by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Anzai, Akihito; Takata, Fumiya; Gushi, Toshiki; Toko, Kaoru; Suemasu, Takashi

2018-05-01

Epitaxial Fe4-xMnxN (x = 0, 1, 2, 3, and 4) thin films were successfully grown on MgO(0 0 1) single-crystal substrates by molecular beam epitaxy, and their crystalline qualities and magnetic properties were investigated. It was found that the lattice constants of Fe4-xMnxN obtained from X-ray diffraction measurement increased with the Mn content. The ratio of the perpendicular lattice constant c to the in-plane lattice constant a of Fe4-xMnxN was found to be about 0.99 at x ⩾ 2. The magnetic properties evaluated using a vibrating sample magnetometer at room temperature revealed that all of the Fe4-xMnxN films exhibited ferromagnetic behavior regardless of the value of x. In addition, the saturation magnetization decreased non-linearly as the Mn content increased. Finally, FeMn3N and Mn4N exhibited perpendicular anisotropy and their uniaxial magnetic anisotropy energies were 2.2 × 105 and 7.5 × 105 erg/cm3, respectively.

K-Band Latching Switches

NASA Technical Reports Server (NTRS)

Piotrowski, W. S.; Raue, J. E.

1984-01-01

Design, development, and tests are described for two single-pole-double-throw latching waveguide ferrite switches: a K-band switch in WR-42 waveguide and a Ka-band switch in WR-28 waveguide. Both switches have structurally simple junctions, mechanically interlocked without the use of bonding materials; they are impervious to the effects of thermal, shock, and vibration stresses. Ferrite material for the Ka-band switch with a proper combination of magnetic and dielectric properties was available and resulted in excellent low loss, wideband performance. The high power handling requirement of the K-band switch limited the choice of ferrite to nickel-zinc compositions with adequate magnetic properties, but with too low relative dielectric constant. The relative dielectric constant determines the junction dimensions for given frequency responses. In this case the too low value unavoidably leads to a larger than optimum junction volume, increasing the insertion loss and restricting the operating bandwidth. Efforts to overcome the materials-related difficulties through the design of a composite junction with increased effective dielectric properties efforts to modify the relative dielectric constant of nickel-zinc ferrite are examined.

Functionalised graphene sheets as effective high dielectric constant fillers

PubMed Central

2011-01-01

A new functionalised graphene sheet (FGS) filled poly(dimethyl)siloxane insulator nanocomposite has been developed with high dielectric constant, making it well suited for applications in flexible electronics. The dielectric permittivity increased tenfold at 10 Hz and 2 wt.% FGS, while preserving low dielectric losses and good mechanical properties. The presence of functional groups on the graphene sheet surface improved the compatibility nanofiller/polymer at the interface, reducing the polarisation process. This study demonstrates that functionalised graphene sheets are ideal nanofillers for the development of new polymer composites with high dielectric constant values. PACS: 78.20.Ci, 72.80.Tm, 62.23.Kn PMID:21867505

Functionalised graphene sheets as effective high dielectric constant fillers

NASA Astrophysics Data System (ADS)

Romasanta, Laura J.; Hernández, Marianella; López-Manchado, Miguel A.; Verdejo, Raquel

2011-08-01

A new functionalised graphene sheet (FGS) filled poly(dimethyl)siloxane insulator nanocomposite has been developed with high dielectric constant, making it well suited for applications in flexible electronics. The dielectric permittivity increased tenfold at 10 Hz and 2 wt.% FGS, while preserving low dielectric losses and good mechanical properties. The presence of functional groups on the graphene sheet surface improved the compatibility nanofiller/polymer at the interface, reducing the polarisation process. This study demonstrates that functionalised graphene sheets are ideal nanofillers for the development of new polymer composites with high dielectric constant values. PACS: 78.20.Ci, 72.80.Tm, 62.23.Kn

Structural and electronic properties of half-metallic rare-earth perovskites

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Bhat, Tahir Mohiuddin; Yousuf, Saleem; Gupta, Dinesh C.

2018-05-01

Systemic investigation of structural parameters and electronic properties inclusive of band profiles for BaPaO3 and BaUO3 have been performed. The empirical as well as DFT calculated lattice constants are in agreement with the previously reported results. The critical energy values confirm that the BaPaO3 has lesser migration energy than BaUO3. Both, these materials show a semiconducting, direct band gap in the low spin state with 2.3 eV for BaUO3 and for BaPaO3, its value is 3.9 eV.

Rotational excitations of N2O in small helium clusters and the role of Bose permutation symmetry

NASA Astrophysics Data System (ADS)

Paesani, F.; Whaley, K. B.

2004-09-01

We present a detailed study of the energetics, structures, and Bose properties of small clusters of 4He containing a single nitrous oxide (N2O) molecule, from N=1 4He up to sizes corresponding to completion of the first solvation shell around N2O (N=16 4He). Ground state properties are calculated using the importance-sampled rigid-body diffusion Monte Carlo method, rotational excited state calculations are made with the projection operator imaginary time spectral evolution method, and Bose permutation exchange and associated superfluid properties are calculated with the finite temperature path integral method. For N⩽5 the helium atoms are seen to form an equatorial ring around the molecular axis, at N=6 helium density starts to occupy the second (local) minimum of the N2O-He interaction at the oxygen side of the molecule, and N=9 is the critical size at which there is onset of helium solvation all along the molecular axis. For N⩾8 six 4He atoms are distributed in a symmetric, quasirigid ring around N2O. Path integral calculations show essentially complete superfluid response to rotation about the molecular axis for N⩾5, and a rise of the perpendicular superfluid response from zero to appreciable values for N⩾8. Rotational excited states are computed for three values of the total angular momentum, J=1-3, and the energy levels fitted to obtain effective spectroscopic constants that show excellent agreement with the experimentally observed N dependence of the effective rotational constant Beff. The non-monotonic behavior of the rotational constant is seen to be due to the onset of long 4He permutation exchanges and associated perpendicular superfluid response of the clusters for N⩾8. We provide a detailed analysis of the role of the helium solvation structure and superfluid properties in determining the effective rotational constants.

Existence of dark matter with observed properties of cosmic microwave background radiation substantiates three conservation laws of classical physics and all principles of quantum mechanics as creates the value of Planck’s constant

NASA Astrophysics Data System (ADS)

Boriev, I. A.

2018-03-01

Astronomical data indicate a presence of dark matter (DM) in the space, what is necessary for explanation of observed dynamics of the galaxies within Newtonian mechanics. DM, at its very low density (∼10-26kg/m3), constitutes main part of the matter in the Universe, 10 times the mass of all visible cosmic bodies. No doubt, namely properties of DM, which fills space, must determine its physical properties and fundamental physical laws. Taking into account observed properties of cosmic microwave background radiation (CMBR), whose energy is ∼90% of all cosmic radiation, and understanding that this radiation is produced by DM motion, conservation laws of classical physics and principles of quantum mechanics receive their materialistic substantiation. Thus, CMBR high homogeneity and isotropy (∼10-4), and hence the same properties of DM (and space) justify momentum and angular momentum conservation laws, respectively, according to E. Noether's theorems. CMBR has black body spectrum at ∼2.7K with maximum wavelength ∼1.9·10-3m, what allows calculate the value of mechanical action produced by DM thermal motion (∼7·10-34 J·s). This value corresponds well to the Planck’s constant, which is the mechanical action too, what gives materialistic basis for all principles of quantum mechanics. Obtained results directly confirm the reality of DM existence, and show that CMBR is an observed display of DM thermal motion. Understanding that namely from DM occur known creation of electron-positron pairs as contrarily rotating material vortexes (according to their spins) let substantiate positron nature of ball lightning what first explains all its observed specific properties.

Factors affecting the process performance of biofiltration

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

Kopchynski, D.M.; Farmer, R.W.; Maier, W.J.

1996-11-01

Biofiltration is an emerging biological treatment technology for the removal of airborne VOCs from industrial process waste streams. Removal of air-phase VOCs by biofiltration is accomplished by contacting a process airstream with an active microbial biofilm attached to a solid phase packing. VOCs that partition into the biofilm are aerobically oxidized to the endproducts of water, carbon dioxide and salts. A multiple reactor biofiltration pilot plant test program has been in progress at the University of Minnesota Environmental Engineering Laboratories since 1992. The primary goal of the program is to study factors that affect biofiltration process performance. Initial results ofmore » this test program were reported in a previous conference paper and master`s thesis. This paper presents the results of more recent studies that focus on the effects of: (1) biofilm accumulation (which in turn causes a decrease in biofilter bed porosity and packing bed surface area), (2) rates of nutrient addition, and (3) chemical properties of the target contaminant, on biofiltration removal performance. Removal performance was evaluated by determining biofilter removal capacities and efficiencies for various substrate feeds. The performance parameters were measured under constant contaminant inlet concentrations and under constant temperature. Three VOCs were selected for study and they are: MEK, (methyl ethyl ketone), xylene, and hexane. MEK, xylene, and hexane were chosen because they are representative of widely used industrial solvents and they have significantly different Henry`s law constants relative to each other (the MEK value < Xylene value < Hexane value). Henry`s law constants quantify the partitioning of a chemical between the air and water-biofilm phase and therefore can be used to correlate the effect of chemical properties on biofilter removal capacities. This paper also introduces a new model for the biofiltration process.« less

Dielectric properties of carbon nanotubes/epoxy composites.

PubMed

Peng, Jin-Ping; Zhang, Hui; Tang, Long-Cheng; Jia, Yu; Zhang, Zhong

2013-02-01

Material with high dielectric properties possesses the effect of energy storage and electric field homogenization, which plays an important role in the electrical and electronics domain, especially in the capacitor, electrical machinery and cable realm. In this paper, epoxy-based nanocomposites with high dielectric constant were fabricated by adding pristine and ozone functionalized multi-wall carbon nanotubes (MWCNTs). In the process-related aspect, the favorable technological parameter was obtained via reasonable arrangement and consideration of the dispersing methods including high-speed stirring and three-roller mill. As a result, a uniform dispersion status of MWCNTs in matrix has been guaranteed, which was observed by scanning and transmission electron microscopy. Meanwhile, the influence of different MWCNTs contents and diverse frequencies on the dielectric properties was compared. It was found that the dielectric constant of nano-composites decreased gradually with the increasing of frequency (10(3)-10(6) Hz). Moreover, as the content of MWCNTs increasing, the dielectric constant reached to a maximum of about 1,328 at 10(3) Hz when the pristine MWCNTs content was 0.5 wt.%. Accordingly, the DC conductivity results could interpret the peak value phenomenon by percolation threshold of MWCNTs. In addition, at the fixed content, the dielectric constant of epoxy-based nano-composites with ozone functionalized MWCNTs was lower than that of pristine ones.

Crystal structure study of dielectric oxynitride perovskites La{sub 1−x}Sr{sub x}TiO{sub 2+x}N{sub 1−x} (x=0, 0.2)

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

Habu, Daiki; Masubuchi, Yuji; Torii, Shuki

As is the case with SrTaO{sub 2}N, both cis-ordering of nitride anions and octahedral titling are also preferable in La{sub 1−x}Sr{sub x}TiO{sub 2+x}N{sub 1−x} (x=0, 0.2) oxynitride perovskites. A larger dielectric constant of ε{sub r}≈5.0×10{sup 3} was estimated for the pure oxynitride with x=0.2, compared with ε{sub r}≈750 for the product with x=0, by extrapolating the ε{sub r} values obtained from powders mixed with paraffin at various mixing ratios. The crystal structure of x=0.2 with larger tolerance factor than x=0 increased the octahedral tilting, which contributes to the increased dielectric constant. The increased dielectric constant supports the exchange mechanism formore » the dielectric property between two kinds of –Ti–N– helical coils (clockwise and anticlockwise) derived from the above cis-ordering of nitride anions. - Graphical abstract: Very large dielectric constant values were estimated for La{sub 1−x}Sr{sub x}TiO{sub 2+x}N{sub 1−x}; ε{sub r}≈5.0×10{sup 3} in x=0.2 and ε{sub r}≈750 in x=0. - Highlights: • Cis-configuration of nitride anions was confirmed in La{sub 1−x}Sr{sub x}TiO{sub 2+x}N{sub 1−x} (x=0, 0.2). • Dielectric constant values were estimated to be 750 for x=0 and 5.0×10{sup 3} for x=0.2, respectively. • The large dielectric property is to the exchange mechanism between clockwise and anticlockwise –Ti–N– coil motifs.« less

Error compensation for hybrid-computer solution of linear differential equations

NASA Technical Reports Server (NTRS)

Kemp, N. H.

1970-01-01

Z-transform technique compensates for digital transport delay and digital-to-analog hold. Method determines best values for compensation constants in multi-step and Taylor series projections. Technique also provides hybrid-calculation error compared to continuous exact solution, plus system stability properties.

Coefficients for calculating thermodynamic and transport properties of individual species

NASA Technical Reports Server (NTRS)

Mcbride, Bonnie J.; Gordon, Sanford; Reno, Martin A.

1993-01-01

Libraries of thermodynamic data and transport properties are given for individual species in the form of least-squares coefficients. Values of C(sup 0)(sub p)(T), H(sup 0)(T), and S(sup 0)(T) are available for 1130 solid, liquid, and gaseous species. Viscosity and thermal conductivity data are given for 155 gases. The original C(sup 0)(sub p)(T) values were fit to a fourth-order polynomial with integration constants for H(sup 0)(T) and S(sup 0)(T). For each species the integration constant for H(sup 0)(T) includes the heat of formation. Transport properties have a different functional form. The temperature range for most of the data is 300 to 5000 K, although some of the newer thermodynamic data have a range of 200 to 6000 K. Because the species are mainly possible products of reaction, the data are useful for chemical equilibrium and kinetics computer codes. Much of the data has been distributed for several years with the NASA Lewis equilibrium program CET89. The thermodynamic properties of the reference elements were updated along with about 175 species that involve the elements carbon, hydrogen, oxygen, and nitrogen. These sets of data will be distributed with the NASA Lewis personal computer program for calculating chemical equilibria, CETPC.

Structural, electronic, mechanical, and thermoelectric properties of a novel half Heusler compound HfPtPb

NASA Astrophysics Data System (ADS)

Kaur, Kulwinder; Rai, D. P.; Thapa, R. K.; Srivastava, Sunita

2017-07-01

We explore the structural, electronic, mechanical, and thermoelectric properties of a new half Heusler compound HfPtPb, an all metallic heavy element, recently proposed to be stable [Gautier et al., Nat. Chem. 7, 308 (2015)]. In this work, we employ density functional theory and semi-classical Boltzmann transport equations with constant relaxation time approximation. The mechanical properties, such as shear modulus, Young's modulus, elastic constants, Poisson's ratio, and shear anisotropy factor, have been investigated. The elastic and phonon properties reveal that this compound is mechanically and dynamically stable. Pugh's ratio and Frantsevich's ratio demonstrate its ductile behavior, and the shear anisotropic factor reveals the anisotropic nature of HfPtPb. The band structure predicts this compound to be a semiconductor with a band gap of 0.86 eV. The thermoelectric transport parameters, such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and lattice thermal conductivity, have been calculated as a function of temperature. The highest value of Seebeck coefficient is obtained for n-type doping at an optimal carrier concentration of 1.0 × 1020 e/cm3. We predict the maximum value of figure of merit (0.25) at 1000 K. Our investigation suggests that this material is an n-type semiconductor.

Retrieving marine inherent optical properties from satellites using temperature and salinity-dependent backscattering by seawater.

PubMed

Werdell, P Jeremy; Franz, Bryan A; Lefler, Jason T; Robinson, Wayne D; Boss, Emmanuel

2013-12-30

Time-series of marine inherent optical properties (IOPs) from ocean color satellite instruments provide valuable data records for studying long-term time changes in ocean ecosystems. Semi-analytical algorithms (SAAs) provide a common method for estimating IOPs from radiometric measurements of the marine light field. Most SAAs assign constant spectral values for seawater absorption and backscattering, assume spectral shape functions of the remaining constituent absorption and scattering components (e.g., phytoplankton, non-algal particles, and colored dissolved organic matter), and retrieve the magnitudes of each remaining constituent required to match the spectral distribution of measured radiances. Here, we explore the use of temperature- and salinity-dependent values for seawater backscattering in lieu of the constant spectrum currently employed by most SAAs. Our results suggest that use of temperature- and salinity-dependent seawater spectra elevate the SAA-derived particle backscattering, reduce the non-algal particles plus colored dissolved organic matter absorption, and leave the derived absorption by phytoplankton unchanged.

Retrieving Marine Inherent Optical Properties from Satellites Using Temperature and Salinity-dependent Backscattering by Seawater

NASA Technical Reports Server (NTRS)

Werdell, Paul J.; Franz, Bryan Alden; Lefler, Jason Travis; Robinson, Wayne D.; Boss, Emmanuel

2013-01-01

Time-series of marine inherent optical properties (IOPs) from ocean color satellite instruments provide valuable data records for studying long-term time changes in ocean ecosystems. Semi-analytical algorithms (SAAs) provide a common method for estimating IOPs from radiometric measurements of the marine light field. Most SAAs assign constant spectral values for seawater absorption and backscattering, assume spectral shape functions of the remaining constituent absorption and scattering components (e.g., phytoplankton, non-algal particles, and colored dissolved organic matter), and retrieve the magnitudes of each remaining constituent required to match the spectral distribution of measured radiances. Here, we explore the use of temperature- and salinity-dependent values for seawater backscattering in lieu of the constant spectrum currently employed by most SAAs. Our results suggest that use of temperature- and salinity-dependent seawater spectra elevate the SAA-derived particle backscattering, reduce the non-algal particles plus colored dissolved organic matter absorption, and leave the derived absorption by phytoplankton unchanged.

Excellent Thermoelectric Properties in monolayer WSe2 Nanoribbons due to Ultralow Phonon Thermal Conductivity.

PubMed

Wang, Jue; Xie, Fang; Cao, Xuan-Hao; An, Si-Cong; Zhou, Wu-Xing; Tang, Li-Ming; Chen, Ke-Qiu

2017-01-25

By using first-principles calculations combined with the nonequilibrium Green's function method and phonon Boltzmann transport equation, we systematically investigate the influence of chirality, temperature and size on the thermoelectric properties of monolayer WSe 2 nanoribbons. The results show that the armchair WSe 2 nanoribbons have much higher ZT values than zigzag WSe 2 nanoribbons. The ZT values of armchair WSe 2 nanoribbons can reach 1.4 at room temperature, which is about seven times greater than that of zigzag WSe 2 nanoribbons. We also find that the ZT values of WSe 2 nanoribbons increase first and then decrease with the increase of temperature, and reach a maximum value of 2.14 at temperature of 500 K. It is because the total thermal conductance reaches the minimum value at 500 K. Moreover, the impact of width on the thermoelectric properties in WSe 2 nanoribbons is not obvious, the overall trend of ZT value decreases lightly with the increasing temperature. This trend of ZT value originates from the almost constant power factor and growing phonon thermal conductance.

Effect of fiber content on the thermal conductivity and dielectric constant of hair fiber reinforced epoxy composite

NASA Astrophysics Data System (ADS)

Prasad Nanda, Bishnu; Satapathy, Alok

2018-03-01

This paper reports on the dielectric and thermal properties of hair fibers reinforced epoxy composites. Hair is an important part of human body which also offers protection to the human body. It is also viewed as a biological waste which is responsible for creating environmental pollution due to its low decomposition rate. But at the same time it has unique microstructural, mechanical and thermal properties. In the present work, epoxy composites are made by solution casting method with different proportions of short hair fiber (SHF). Effects of fiber content on the thermal conductivity and dielectric constant of epoxy resin are studied. Thermal conductivities of the composites are obtained using a UnithermTM Model 2022 tester. An HIOKI-3532-50 Hi Tester Elsier Analyzer is used for measuring the capacitance of the epoxy-SHF composite, from which dielectric constant (Dk) of the composite are calculated. A reduction in thermal conductivity of the composite is noticed with the increase in wt. % of fiber. The dielectric constant value of the composites also found to be significantly affected by the fiber content.

Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Shock, Everetr L.; Koretsky, Carla M.

1995-04-01

Regression of standard state equilibrium constants with the revised Helgeson-Kirkham-Flowers (HKF) equation of state allows evaluation of standard partial molal entropies ( overlineSo) of aqueous metal-organic complexes involving monovalent organic acid ligands. These values of overlineSo provide the basis for correlations that can be used, together with correlation algorithms among standard partial molal properties of aqueous complexes and equation-of-state parameters, to estimate thermodynamic properties including equilibrium constants for complexes between aqueous metals and several monovalent organic acid ligands at the elevated pressures and temperatures of many geochemical processes which involve aqueous solutions. Data, parameters, and estimates are given for 270 formate, propanoate, n-butanoate, n-pentanoate, glycolate, lactate, glycinate, and alanate complexes, and a consistent algorithm is provided for making other estimates. Standard partial molal entropies of association ( Δ -Sro) for metal-monovalent organic acid ligand complexes fall into at least two groups dependent upon the type of functional groups present in the ligand. It is shown that isothermal correlations among equilibrium constants for complex formation are consistent with one another and with similar correlations for inorganic metal-ligand complexes. Additional correlations allow estimates of standard partial molal Gibbs free energies of association at 25°C and 1 bar which can be used in cases where no experimentally derived values are available.

Proton dissociation properties of arylphosphonates: Determination of accurate Hammett equation parameters.

PubMed

Dargó, Gergő; Bölcskei, Adrienn; Grün, Alajos; Béni, Szabolcs; Szántó, Zoltán; Lopata, Antal; Keglevich, György; Balogh, György T

2017-09-05

Determination of the proton dissociation constants of several arylphosphonic acid derivatives was carried out to investigate the accuracy of the Hammett equations available for this family of compounds. For the measurement of the pK a values modern, accurate methods, such as the differential potentiometric titration and NMR-pH titration were used. We found our results significantly different from the pK a values reported before (pK a1 : MAE = 0.16 pK a2 : MAE=0.59). Based on our recently measured pK a values, refined Hammett equations were determined that might be used for predicting highly accurate ionization constants of newly synthesized compounds (pK a1 =1.70-0.894σ, pK a2 =6.92-0.934σ). Copyright © 2017 Elsevier B.V. All rights reserved.

Microwave measurement and modeling of the dielectric properties of vegetation

NASA Astrophysics Data System (ADS)

Shrestha, Bijay Lal

Some of the important applications of microwaves in the industrial, scientific and medical sectors include processing and treatment of various materials, and determining their physical properties. The dielectric properties of the materials of interest are paramount irrespective of the applications, hence, a wide range of materials covering food products, building materials, ores and fuels, and biological materials have been investigated for their dielectric properties. However, very few studies have been conducted towards the measurement of dielectric properties of green vegetations, including commercially important plant crops such as alfalfa. Because of its high nutritional value, there is a huge demand for this plant and its processed products in national and international markets, and an investigation into the possibility of applying microwaves to improve both the net yield and quality of the crop can be beneficial. Therefore, a dielectric measurement system based upon the probe reflection technique has been set up to measure dielectric properties of green plants over a frequency range from 300 MHz to 18 GHz, moisture contents from 12%, wet basis to 79%, wet basis, and temperatures from -15°C to 30°C. Dielectric properties of chopped alfalfa were measured with this system over frequency range of 300 MHz to 18 GHz, moisture content from 11.5%, wet basis, to 73%, wet basis, and density over the range from 139 kg m-3 to 716 kg m-3 at 23°C. The system accuracy was found to be +/-6% and +/-10% in measuring the dielectric constant and loss factor respectively. Empirical, semi empirical and theoretical models that require only moisture content and operating frequency were determined to represent the dielectric properties of both leaves and stems of alfalfa at 22°C. The empirical models fitted the measured dielectric data extremely well. The root mean square error (RMSE) and the coefficient of determination (r2) for dielectric constant and loss factor of leaves were 0.89 and 0.99, and 0.52 and 0.99 respectively. The RMSE and r2 values for dielectric constant and loss factor of stems were 0.89 and 0.99, and 0.77 and 0.99 respectively. Among semi empirical or theoretical models, Power law model showed better performance (RMSE = 1.78, r2 = 0.96) in modeling dielectric constant of leaves, and Debye-ColeCole model was more appropriate (RMSE = 1.23, r2 = 0.95) for the loss factor. For stems, the Debye-ColeCole models (developed on an assumption that they do not shrink as they dry) were found to be the best models to calculate the dielectric constant with RMSE 0.53 and r2 = 0.99, and dielectric loss factor with RMSE = 065 and r2 = 0.95. (Abstract shortened by UMI.)

Nuclear-spin optical rotation in xenon

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

Savukov, Igor Mykhaylovich

We report that the nuclear-spin optical rotation (NSOR) effect, which has potential applications in correlated nuclear-spin-resonance optical spectroscopy, has previously been explored experimentally and theoretically in liquid Xe. Calculations of the Xe NSOR constant are very challenging because the result is sensitive to correlations, relativistic effects, and the choice of basis, with strong cancellation between contributions from lowest and remaining states. The relativistic configuration-interaction many-body-theory approach, presented here, is promising because this approach has been successful in predicting various properties of noble-gas atoms, such as energies, oscillator strengths (OSs), Verdet constants, and photoionization cross sections. However, correlations become stronger alongmore » the sequence of noble-gas atoms and the theoretical accuracy in Xe is not as high as, for example, in neon and argon. To improve the accuracy of the Xe Verdet and NSOR constants, which are calculated as explicit sums over the excited states, theoretical values for the several lowest levels are replaced with empirical values of energies, OSs, and hyperfine structure constants. We found that the Xe Verdet constant is in excellent agreement with accurate measurements. To take into account liquid effects, empirical data for energy shifts were also used to correct the NSOR constant. In conclusion, the resulting Xe NSOR constant is in a good agreement with experiment, although the liquid-state effect is treated quite approximately.« less

Nuclear-spin optical rotation in xenon

DOE PAGES

Savukov, Igor Mykhaylovich

2015-10-29

We report that the nuclear-spin optical rotation (NSOR) effect, which has potential applications in correlated nuclear-spin-resonance optical spectroscopy, has previously been explored experimentally and theoretically in liquid Xe. Calculations of the Xe NSOR constant are very challenging because the result is sensitive to correlations, relativistic effects, and the choice of basis, with strong cancellation between contributions from lowest and remaining states. The relativistic configuration-interaction many-body-theory approach, presented here, is promising because this approach has been successful in predicting various properties of noble-gas atoms, such as energies, oscillator strengths (OSs), Verdet constants, and photoionization cross sections. However, correlations become stronger alongmore » the sequence of noble-gas atoms and the theoretical accuracy in Xe is not as high as, for example, in neon and argon. To improve the accuracy of the Xe Verdet and NSOR constants, which are calculated as explicit sums over the excited states, theoretical values for the several lowest levels are replaced with empirical values of energies, OSs, and hyperfine structure constants. We found that the Xe Verdet constant is in excellent agreement with accurate measurements. To take into account liquid effects, empirical data for energy shifts were also used to correct the NSOR constant. In conclusion, the resulting Xe NSOR constant is in a good agreement with experiment, although the liquid-state effect is treated quite approximately.« less

Numerical study of the defect adamantine compound CuGaGeSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Zhang, Xianzhou; Lu, Hai; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect adamantine compound CuGaGeSe4 in ? structure are systematically investigated using first-principles calculations. Through detailed calculation and comparison, we obtain three independent atomic arrangements and predict the most stable atomic arrangement according to the lattice constants and enthalpy formation energies. The elastic constants are calculated, which can be used to predict the axial thermal expansion coefficients accurately. The optical properties of compound CuGaGeSe4, including the dielectric function, refractive index and absorption spectrum, are depicted for a more intuitive understanding. Our calculated zero-frequency limits ɛ1(0) and n(0) are very close to the other theoretical values, which proves that our calculations are reliable.

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

NASA Astrophysics Data System (ADS)

Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

2018-07-01

Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

Role of annealing temperatures on structure polymorphism, linear and nonlinear optical properties of nanostructure lead dioxide thin films

NASA Astrophysics Data System (ADS)

Zeyada, H. M.; Makhlouf, M. M.

2016-04-01

The powder of as synthesized lead dioxide (PbO2) has polycrystalline structure β-PbO2 phase of tetragonal crystal system. It becomes nanocrystallites α-PbO2 phase with orthorhombic crystal system upon thermal deposition to form thin films. Annealing temperatures increase nanocrystallites size from 28 to 46 nm. The optical properties of α-PbO2 phase were calculated from absolute values of transmittance and reflectance at nearly normal incidence of light by spectrophotometer measurements. The refractive and extinction indices were determined and showed a response to annealing temperatures. The absorption coefficient of α-PbO2 films is >106 cm-1 in UV region of spectra. Analysis of the absorption coefficient spectra near optical edge showed indirect allowed transition. Annealing temperature decreases the value of indirect energy gap for α-PbO2 films. The dispersion parameters such as single oscillator energy, dispersion energy, dielectric constant at high frequency and lattice dielectric constant were calculated and its variations with annealing temperatures are reported. The nonlinear refractive index (n2), third-order nonlinear susceptibility (χ(3)) and nonlinear absorption coefficient (βc) were determined. It was found that χ(3), n2 and β increase with increasing photon energy and decrease with increasing annealing temperature. The pristine film of α-PbO2 has higher values of nonlinear optical constants than for annealed films; therefore it is suitable for applications in manufacturing nonlinear optical devices.

Influences of thickness, scanning velocity and relative humidity on the frictional properties of WS2 nanosheets

NASA Astrophysics Data System (ADS)

Feng, Dongdong; Peng, Jinfeng; Liu, Sisi; Zheng, Xuejun; Yan, Xinyang; He, Wenyuan

2018-01-01

Distinguishing with the traditional cantilever mechanics method, we propose the extended cantilever mechanics method to calibrate the lateral calibration factor by using the normal spring constant obtained from atomic force microscopy (AFM) but not the Young’s modulus and the width of the cantilever, before the influences of thickness, scanning velocity and humidity on the frictional properties are investigated via friction measurement performed by the lateral force mode (LFM) of AFM. Tungsten disulfide (WS2) nanosheets were prepared through hydrothermal intercalation and exfoliation route, and AFM and Raman microscope were used to investigate the frictional properties, thickness and crystalline structure. The friction force and coefficient decrease monotonically with the increase of the nanosheet’s thickness, and the friction coefficient minimum value is close to 0.012 when the thickness larger than 5 nm. The friction property variation on the nanosheet’s thickness can be explained by the puckering effect of tip-sheet adhesion according thickness dependence of bending stiffness in the frame of continuum mechanics. The friction force is a constant value 1.7 nN when the scanning speed larger than the critical value 3.10 μm s-1, while it logarithmically increases for the scanning speed less than the critical value. It is easy to understand through the energy dissipation model and the thermally activated effect. The friction force and friction coefficient increase with the relative humidity at the range of 30%-60%, and the latter is at the range of 0.010-0.013. Influence of relative humidity is discussed via the increasing area of the water monolayer during the water adsorption process. The research can not only enrich nanotribology theory, but also prompt two dimensions materials for nanomechanical applications.

Thermoelectric properties of non-stoichiometric lanthanum sulfides

NASA Technical Reports Server (NTRS)

Shapiro, E.; Danielson, L. R.

1983-01-01

The lanthanum sulfides are promising candidate materials for high-efficiency thermoelectric applications at temperatures up to 1300 C. The non-stoichiometric lanthanum sulfides (LaS(x), where x is in the range 1.33-1.50) appear to possess the most favorable thermoelectric properties. The Seebeck coefficient and resistivity vary significantly with composition, so that an optimum value of alpha sq/rho (where alpha is the Seebeck coefficient and rho is the resistivity) can be chosen. The thermal conductivity remains approximately constant with stoichiometry, so a material with an optimum value of alpha sq/rho should possess the optimum figure-of-merit. Data for the Seebeck coefficient and electrical resistivity of non-stoichiometric lanthanum sulfides will be pressed, together with structural properties of these materials.

Modeling and characterization of dielectrophoretically structured piezoelectric composites using piezoceramic particle inclusions with high aspect ratios

NASA Astrophysics Data System (ADS)

van den Ende, D. A.; Maier, R. A.; van Neer, P. L. M. J.; van der Zwaag, S.; Randall, C. A.; Groen, W. A.

2013-01-01

In this work, the piezoelectric properties at high electric fields of dielectrophoretically aligned PZT—polymer composites containing high aspect ratio particles (such as short fibers) are presented. Polarization and strain as a function of electric field are evaluated. The properties of the composites are compared to those of PZT-polymer composites with equiaxed particles, continuous PZT fiber-polymer composites, and bulk PZT ceramics. From high-field polarization and strain measurements, the effective field dependent permittivity and piezoelectric charge constant in the poling direction are determined for dielectrophoresis structured PZT-polymer composites, continuous PZT fiber-polymer composites, and bulk PZT ceramics. The changes in dielectric properties of the inclusions and the matrix at high fields influence the dielectric and piezoelectric properties of the composites. It is found that the permittivity and piezoelectric charge constants increase towards a maximum at an applied field of around 2.5-5 kV/mm. The electric field at which the maximum occurs depends on the aspect ratio and degree of alignment of the inclusions. Experimental values of d33 at low and high applied fields are compared to a model describing the composites as a continuous polymer matrix containing PZT particles of various aspect ratios arranged into chains. Thickness mode coupling factors were determined from measured impedance data using fitted equivalent circuit model simulations. The relatively high piezoelectric strain constants, voltage constants, and thickness coupling factors indicate that such aligned short fiber composites could be useful as flexible large area transducers.

Anisotropy of the Mechanical Properties of TbF3 Crystals

NASA Astrophysics Data System (ADS)

Karimov, D. N.; Lisovenko, D. S.; Sizova, N. L.; Sobolev, B. P.

2018-01-01

TbF3 (sp. gr. Pnma) crystals up to 40 mm in diameter have been grown from melt by a Bridgman technique. The anisotropy of their mechanical properties is studied for the first time. the technical elasticity constants are calculated, and room-temperature values of Vickers microhardness for the (010) and (100) planes are measured. The shape of indentation impressions is found to correlate with Young's modulus anisotropy for TbF3 crystals.

Solubility-product constant and thermodynamic properties for synthetic otavite, CdCO3(s), and aqueous association constants for the Cd(II)-CO2-H2O system

USGS Publications Warehouse

Stipp, S.L.S.; Parks, George A.; Nordstrom, D. Kirk; Leckie, J.O.

1993-01-01

Considerable disparity exists in the published thermodynamic data for selected species in the Cd(II)-CO2-H2O system near 25??C and 1 atm pressure. Evaluation of published experimental and estimated data for aqueous cadmium-carbonate species suggests an association constant, pK, of -3.0 ?? 0.4 for CdCO30, about -1.5 for CdHCO3+, and -6.4 ?? 0.1 for Cd(CO3)22- (T = 298.15 K; P = 1 atm; I = 0). Examination of all available data for cadmium-hydrolysis species and ??-Cd(OH)2(s)) confirms that the consistent set of constants presented by Baes and Mesmer (Hydrolysis of Cations, 1976) is the best available. The solubility of synthetic otavite, CdCO3(s), has been measured in KClO4 solutions where I ??? 0.1 M. We calculated pKsp = 12.1 ?? 0.1 (T = 25.0??C; P = 1 atm; I = 0) from measured concentrations of Cd2+, measured PC02 and pH, our selected set of equilibrium constants, and activity corrections estimated using the Davies equation. Values at 5 and 50??C were 12.4 ?? 0.1 and 12.2 ?? 0.1, respectively. Based on the new solubility data and the CODATA key values for Cd2+ and CO32-, a new set of thermodynamic properties is recommended for otavite: ??Gf0 = -674.7 ?? 0.6 kJ/mol; ??Hf0 = -751.9 ?? 10 kJ/mol; S0 = 106 ?? 30 J/mol K; and ??Gr0 for the reaction Cd2+ + CO32- ??? CdCO3(s) is -69.08 ?? 0.57 kJ/m. ?? 1993.

Correlations for determining thermodynamic properties of hydrogen-helium gas mixtures at temperatures from 7,000 to 35,000 K

NASA Technical Reports Server (NTRS)

Zoby, E. V.; Gnoffo, P. A.; Graves, R. A., Jr.

1976-01-01

Simple relations for determining the enthalpy and temperature of hydrogen-helium gas mixtures were developed for hydrogen volumetric compositions from 1.0 to 0.7. These relations are expressed as a function of pressure and density and are valid for a range of temperatures from 7,000 to 35,000 K and pressures from 0.10 to 3.14 MPa. The proportionality constant and exponents in the correlation equations were determined for each gas composition by applying a linear least squares curve fit to a large number of thermodynamic calculations obtained from a detailed computer code. Although these simple relations yielded thermodynamic properties suitable for many engineering applications, their accuracy was improved significantly by evaluating the proportionality constants at postshock conditions and correlating these values as a function of the gas composition and the product of freestream velocity and shock angle. The resulting equations for the proportionality constants in terms of velocity and gas composition and the corresponding simple realtions for enthalpy and temperature were incorporated into a flow field computational scheme. Comparison was good between the thermodynamic properties determined from these relations and those obtained by using a detailed computer code to determine the properties. Thus, an appreciable savings in computer time was realized with no significant loss in accuracy.

Prediction of Mechanical Properties of Polymers With Various Force Fields

NASA Technical Reports Server (NTRS)

Odegard, Gregory M.; Clancy, Thomas C.; Gates, Thomas S.

2005-01-01

The effect of force field type on the predicted elastic properties of a polyimide is examined using a multiscale modeling technique. Molecular Dynamics simulations are used to predict the atomic structure and elastic properties of the polymer by subjecting a representative volume element of the material to bulk and shear finite deformations. The elastic properties of the polyimide are determined using three force fields: AMBER, OPLS-AA, and MM3. The predicted values of Young s modulus and shear modulus of the polyimide are compared with experimental values. The results indicate that the mechanical properties of the polyimide predicted with the OPLS-AA force field most closely matched those from experiment. The results also indicate that while the complexity of the force field does not have a significant effect on the accuracy of predicted properties, small differences in the force constants and the functional form of individual terms in the force fields determine the accuracy of the force field in predicting the elastic properties of the polyimide.

Thermoelectric properties of n-type SrTiO 3

DOE PAGES

Sun, Jifeng; Singh, David J.

2016-05-26

We present an investigation of the thermoelectric properties of cubic perovskite SrTiO 3. The results are derived from a combination of calculated transport functions obtained from Boltzmann transport theory in the constant scattering time approximation based on the electronic structure and existing experimental data for La-doped SrTiO 3. The figure of merit ZT is modeled with respect to carrier concentration and temperature. The model predicts a relatively high ZT at optimized doping and suggests that the ZT value can reach 0.7 at T = 1400 K. Thus ZT can be improved from the current experimental values by carrier concentration optimization.

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

Langan, Roisin T.; Archibald, Richard K.; Lamberti, Vincent

We have applied a new imputation-based method for analyzing incomplete data, called Monte Carlo Bayesian Database Generation (MCBDG), to the Spent Fuel Isotopic Composition (SFCOMPO) database. About 60% of the entries are absent for SFCOMPO. The method estimates missing values of a property from a probability distribution created from the existing data for the property, and then generates multiple instances of the completed database for training a machine learning algorithm. Uncertainty in the data is represented by an empirical or an assumed error distribution. The method makes few assumptions about the underlying data, and compares favorably against results obtained bymore » replacing missing information with constant values.« less

Thermoelectric properties of n-type SrTiO3

NASA Astrophysics Data System (ADS)

Sun, Jifeng; Singh, David J.

2016-10-01

We present an investigation of the thermoelectric properties of cubic perovskite SrTiO3. The results are derived from a combination of calculated transport functions obtained from Boltzmann transport theory in the constant scattering time approximation based on the electronic structure and existing experimental data for La-doped SrTiO3. The figure of merit ZT is modeled with respect to carrier concentration and temperature. The model predicts a relatively high ZT at optimized doping and suggests that the ZT value can reach 0.7 at T = 1400 K. Thus ZT can be improved from the current experimental values by carrier concentration optimization.

Emission color tuning in AlQ3 complexes with extended conjugated chromophores.

PubMed

Pohl, Radek; Anzenbacher, Pavel

2003-08-07

[reaction: see text] A new method for the synthesis of 5-arylethynyl-8-hydroxyquinoline ligands using Sonogashira-Hagihara coupling was developed. The electronic nature of arylethynyl substituents affects the emission color and quantum yield of the resulting Al(III) complex. Photophysical properties of the metallocomplexes correspond to the electron-withdrawing/-donating character of the arylethynyl substituents. Optical properties of such Al(III) complexes correlate with the Hammett constant values of the respective substituents. This strategy offers a powerful tool for the preparation of electroluminophores with predictable photophysical properties.

Arm, Leg, and Foot Skin Water in Persons With Diabetes Mellitus (DM) in Relation to HbA1c Assessed by Tissue Dielectric Constant (TDC) Technology Measured at 300 MHz.

PubMed

Mayrovitz, Harvey N; Volosko, Irina; Sarkar, Bansari; Pandya, Naushira

2017-05-01

DM is associated with structural skin changes. However, few studies have investigated changes in dermal water and specifically its relationship to glucose control as measured by HbA1c. Our goal was to test the hypothesis that skin water, assessed by its tissue dielectric constant (TDC), is inversely related to HbA1c. Water content of 3 skin sites (forearm, lower leg, and foot dorsum) of 50 persons with DM was estimated by measuring TDC at 300 MHz. TDC is the ratio of tissue dielectric constant to vacuum and depends on free and bound water in the measured volume. TDC was measured in triplicate to 4 depths, 0.5. 1.5, 2.5, and 5.0 mm to include different skin components. At each site increased measurement depth showed (1) a significant decrease in absolute TDC values and (2) a significant increase in foot-to-arm TDC ratios. TDC values at forearm were shown to be greater than at either leg or foot. However, testing of these 50 patients at 3 sites and 4 skin depths did not show any significant relationship between TDC and HbA1c or fasting glucose. The data indicate no relationship between TDC values, as indices for skin water, and HbA1c or fasting glucose. This implies that skin TDC values to assess skin property features and changes in persons with DM are not sensitive to recent glucose control. Furthermore, the results introduce a newly applied TDC technology useful to assess skin properties of persons with DM.

LRS Bianchi type-I cosmological model with constant deceleration parameter in f(R,T) gravity

NASA Astrophysics Data System (ADS)

Bishi, Binaya K.; Pacif, S. K. J.; Sahoo, P. K.; Singh, G. P.

A spatially homogeneous anisotropic LRS Bianchi type-I cosmological model is studied in f(R,T) gravity with a special form of Hubble's parameter, which leads to constant deceleration parameter. The parameters involved in the considered form of Hubble parameter can be tuned to match, our models with the ΛCDM model. With the present observed value of the deceleration parameter, we have discussed physical and kinematical properties of a specific model. Moreover, we have discussed the cosmological distances for our model.

Modeling Magnetite Reflectance Spectra Using Hapke Theory and Existing Optical Constants

NASA Technical Reports Server (NTRS)

Roush, T. L.; Blewett, D. T.; Cahill, J. T. S.

2016-01-01

Magnetite is an accessory mineral found in terrestrial environments, some meteorites, and the lunar surface. The reflectance of magnetite powers is relatively low [1], and this property makes it an analog for other dark Fe- or Ti-bearing components, particularly ilmenite on the lunar surface. The real and imaginary indices of refraction (optical constants) for magnetite are available in the literature [2-3], and online [4]. Here we use these values to calculate the reflectance of particulates and compare these model spectra to reflectance measurements of magnetite available on-line [5].

Influence of applied electric field annealing on the microwave properties of (Ba0.5Sr0.5)TiO3 thin films

NASA Astrophysics Data System (ADS)

Cho, Kwang-Hwan; Lee, Chil-Hyoung; Kang, Chong-Yun; Yoon, Seok-Jin; Lee, Young-Pak

2007-04-01

The effect of heat treatment in electric field on the structure and dielectric properties at microwave range of rf magnetron sputtering derived (Ba0.5Sr0.5)TiO3 thin films have been studied. It has been demonstrated that postannealing in the proper electric field can increase the dielectric constant and the tunability. The increased out-of-plane lattice constant in the electric-annealed films indicated the formation of small polar regions with tetragonal structure, which are responsible for the increased dielectric constant and tunability. It was proposed that the segregation of Ti3+ ions caused by electric annealing could induce the formation of BaTiO3-like regions, which are ferroelectric at room temperature. And in dielectric loss, as the Ti-O bonding lengths increase, the energy scattering on the ferroelectric mode also increases. So, the value of dielectric loss is slightly increased.

The brilliant blue FCF ion-molecular forms in solutions according to the spectrophotometry data

NASA Astrophysics Data System (ADS)

Chebotarev, A. N.; Bevziuk, K. V.; Snigur, D. V.; Bazel, Ya. R.

2017-10-01

The brilliant blue FCF acid-base properties in aqueous solutions have been studied and its ionization constants have been defined by tristimulus colorimetry and spectrophotometry methods. The scheme of the acid-base dye equilibrium has been proposed and a diagram of the distribution of its ionic-molecular forms has been built. It has been established that the dominant form of the dye was the electroneutral form, which molar absorptivity (ɛ625 = 0.97 × 105) increases with the increase of the dielectric permittivity of the solvent. It has been shown that the replacement of polar solvents by less polar ones is causing a bathochromic shift of the maximum absorption band of the dye, the value of which is correlated with the value of the Hansen parameter. Tautomerization constants have been defined in a number of solvents and associated with the value of the Dimroth-Reichardt parameter.

Ab Initio Prediction of the Structural, Electronic, Elastic, and Thermoelectric Properties of Half-Heusler Ternary Compounds TiIrX (X = As and Sb)

NASA Astrophysics Data System (ADS)

Chibani, S.; Arbouche, O.; Zemouli, M.; Amara, K.; Benallou, Y.; Azzaz, Y.; Belgoumène, B.; Bentayeb, A.; Ameri, M.

2018-01-01

The structural, electronic, elastic, and thermoelectric properties of TiIrX (X = As and Sb) half-Heusler compounds with 18 valence electrons were studied using density functional theory. The generalized gradient approximation of Perdew-Burke and Ernzerhof used for calculation of the structural parameters and elastic properties of TiIrAs and TiIrSb denotes that the computed lattice constants were in excellent agreement with the available experimental data and previous theoretical works. Furthermore, the calculated elastic constants for both compounds satisfy the Born criteria indicating their mechanical stabilities. The modified Becke-Johnson potential (TB-mBJ) was used to provide a better description of the electronic structures, which indicate that both compounds are narrow-gap semiconductors. Additionally, the investigations of thermoelectric performance were carried out using the results of ab initio band-structure calculations and the semi-classical Boltzmann theory within the constant relaxation time approximations. The predicted values of the figure of merit ZT e are close to unity at room temperature. This reveals that TiIrAs and TiIrSb compounds are excellent candidates for practical applications in the thermoelectric devices.

Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Lu, Hai; Zhang, Xianzhou; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I 4 bar structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I 4 bar structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger.

Modelling of the acid-base properties of natural and synthetic adsorbent materials used for heavy metal removal from aqueous solutions.

PubMed

Pagnanelli, Francesca; Vegliò, Francesco; Toro, Luigi

2004-02-01

In this paper a comparison about kinetic behaviour, acid-base properties and copper removal capacities was carried out between two different adsorbent materials used for heavy metal removal from aqueous solutions: an aminodiacetic chelating resin as commercial product (Lewatit TP207) and a lyophilised bacterial biomass of Sphaerotilus natans. The acid-base properties of a S. natans cell suspension were well described by simplified mechanistic models without electrostatic corrections considering two kinds of weakly acidic active sites. In particular the introduction of two-peak distribution function for the proton affinity constants allows a better representation of the experimental data reproducing the site heterogeneity. A priori knowledge about resin functional groups (aminodiacetic groups) is the base for preliminary simulations of titration curve assuming a Donnan gel structure for the resin phase considered as a concentrated aqueous solution of aminodiacetic acid (ADA). Departures from experimental and simulated data can be interpreted by considering the heterogeneity of the functional groups and the effect of ionic concentration in the resin phase. Two-site continuous model describes adequately the experimental data. Moreover the values of apparent protonation constants (as adjustable parameters found by non-linear regression) are very near to the apparent constants evaluated by a Donnan model assuming the intrinsic constants in resin phase equal to the equilibrium constants in aqueous solution of ADA and considering the amphoteric nature of active sites for the evaluation of counter-ion concentration in the resin phase. Copper removal outlined the strong affinity of the active groups of the resin for this ion in solution compared to the S. natans biomass according to the complexation constants between aminodiacetic and mono-carboxylic groups and copper ions.

An empirical model for the complex dielectric permittivity of soils as a function of water content

NASA Technical Reports Server (NTRS)

Wang, J. R.; Chmugge, T. J.

1978-01-01

The recent measurements on the dielectric properties of soils shows that the variation of dielectric constant with moisture content depends on soil types. The observed dielectric constant increases only slowly with moisture content up to a transition point. Beyond the transition it increases rapidly with moisture content. The moisture value of transition region was found to be higher for high clay content soils than for sandy soils. Many mixing formulas were compared with, and were found incompatible with, the measured dielectric variations of soil-water mixtures. A simple empirical model was proposed to describe the dielectric behavior of ths soil-water mixtures. The relationship between transition moisture and wilting point provides a means of estimating soil dielectric properties on the basis of texture information.

Sound propagation and absorption in foam - A distributed parameter model.

NASA Technical Reports Server (NTRS)

Manson, L.; Lieberman, S.

1971-01-01

Liquid-base foams are highly effective sound absorbers. A better understanding of the mechanisms of sound absorption in foams was sought by exploration of a mathematical model of bubble pulsation and coupling and the development of a distributed-parameter mechanical analog. A solution by electric-circuit analogy was thus obtained and transmission-line theory was used to relate the physical properties of the foams to the characteristic impedance and propagation constants of the analog transmission line. Comparison of measured physical properties of the foam with values obtained from measured acoustic impedance and propagation constants and the transmission-line theory showed good agreement. We may therefore conclude that the sound propagation and absorption mechanisms in foam are accurately described by the resonant response of individual bubbles coupled to neighboring bubbles.

Continuum modeling of three-dimensional truss-like space structures

NASA Technical Reports Server (NTRS)

Nayfeh, A. H.; Hefzy, M. S.

1978-01-01

A mathematical and computational analysis capability has been developed for calculating the effective mechanical properties of three-dimensional periodic truss-like structures. Two models are studied in detail. The first, called the octetruss model, is a three-dimensional extension of a two-dimensional model, and the second is a cubic model. Symmetry considerations are employed as a first step to show that the specific octetruss model has four independent constants and that the cubic model has two. The actual values of these constants are determined by averaging the contributions of each rod element to the overall structure stiffness. The individual rod member contribution to the overall stiffness is obtained by a three-dimensional coordinate transformation. The analysis shows that the effective three-dimensional elastic properties of both models are relatively close to each other.

Influence of trees on residential property values in Athens, Gerogia (U.S.A.): a survey based on actual sales prices

Treesearch

L.M. Anderson; H.K. Cordell

1988-01-01

survey of the sales of 844 single family residential properties in Athens, Georgia, U.S.A., indicated that landscaping with trees was associated with 3.5%-4.5% increase in sales prices. During the 1978-I 980 study period, the average house sold for about $38 100 (in I978 constant dollars) and had five trees in its front yard. The average sales price increase due to...

Ab-initio study of C15-type Laves phase superconductor LaRu2

NASA Astrophysics Data System (ADS)

Kholil, Md. Ibrahim; Islam, Md. Shahinur; Rahman, Md. Atikur

2017-01-01

Structural, elastic, electronic, optical, thermodynamic, and superconducting properties of the Laves phase superconductor LaRu2 with Tc 1.63 K were investigated using the first-principles calculations for the first time. The corresponding evaluated structural parameters are in good agreement with the available theoretical values. The different elastic properties like as, elastic constants, bulk modulus B, shear modulus G, Young's modulus E, and Poisson ratio ν were calculated using the Voigt-Reuss-Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh's ratio. The band structure and Cauchy pressure shows that the material behaves metallic nature. The calculated total density of state is 6.80 (electrons/eV) of LaRu2. The optical properties such as reflectivity, absorption spectrum, refractive index, dielectric function, conductivity, and energy loss spectrum are also calculated. The photoconductivity reveals the metallic nature of LaRu2 and absorption coefficient is good in the infrared region. The evaluated density and Debye temperature are 9.55 gm/cm3 and 110.51 K, respectively. In addition, the study of thermodynamic properties like as minimum thermal conductivity, melting temperature, and Dulong-Petit limit are 0.26 (Wm-1 K-1), 1,471.65 K, and 74.80 (J/mole K), respectively. Finally, the investigated electron-phonon coupling constant is 0.66 of LaRu2 superconductor.

[Microspeciation of amphoteric molecules of unusual acid-base properties].

PubMed

Kóczián, Kristóf

2007-01-01

The phisico-chemical properties of bio- and drug molecules greatly influence their interactions in the body and strongly effect the mechanism of drug action. Among these properties, macroscopic and site-specific protonation constants are of crucial importance. Latter one is the tool to calculate the relative concentration of the various microspecies in the compartments of the body at different pH values, and also, it is the versatile parameter to improve the pharmacokinetic properties of a new molecule in a particular family of drugs. In the present thesis work, the microspeciation of three molecules of great pharmaceutical importance and unusual acid-base properties, were carried out. The microconstants of tenoxicam, the non-steroidal anti-inflammatory drug, were described, introducing a novel deductive method using Hammett constants. For this purpose, a total of 8 tenoxicam and piroxicam derivatives were synthesised. To the best of our knowledge, the log k(N)O microconstant of tenoxicam obtained thus is the lowest enolate basicity value, which, however, can be well explained by the effects of the intramolecular environment. The developed evaluation procedure is suitable for microconstant determination of compounds in other molecule families. Besides, prodrug-type compounds and analogues similar to the structures of selective COX-2 isoenzyme inhibitors were synthesised. The other two molecules studied, the 6-aminopenicillanic acid and 7-cephalosporanic acid, the core molecules of the two most important beta-lactam antibiotic-types were derivatised and investigated by 1D and 2D NMR techniques. The NMR-pH titration on the parent compounds and their ester derivatives, combined with in situ pH-measurements allowed the microspeciation of these easily decomposing molecules. One of the protonation constant of 7-ACA (log kN(O) = 4.12), to the best of our knowledge, is the least non-aromatic basic amino-site among the natural compounds.

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.

Microwave assisted synthesis and characterization of barium titanate nanoparticles for multi layered ceramic capacitor applications.

PubMed

Thirumalai, Sundararajan; Shanmugavel, Balasivanandha Prabu

2011-01-01

Barium titanate is a common ferroelectric electro-ceramic material having high dielectric constant, with photorefractive effect and piezoelectric properties. In this research work, nano-scale barium titanate powders were synthesized by microwave assisted mechano-chemical route. Suitable precursors were ball milled for 20 hours. TGA studies were performed to study the thermal stability of the powders. The powders were characterized by XRD, SEM and EDX Analysis. Microwave and Conventional heating were performed at 1000 degrees C. The overall heating schedule was reduced by 8 hours in microwave heating thereby reducing the energy and time requirement. The nano-scale, impurity-free and defect-free microstructure was clearly evident from the SEM micrograph and EDX patterns. LCR meter was used to measure the dielectric constant and dielectric loss values at various frequencies. Microwave heated powders showed superior dielectric constant value with low dielectric loss which is highly essential for the fabrication of Multi Layered Ceramic Capacitors.

Wall of fundamental constants

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

Olive, Keith A.; School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota, 55455; Peloso, Marco

2011-02-15

We consider the signatures of a domain wall produced in the spontaneous symmetry breaking involving a dilatonlike scalar field coupled to electromagnetism. Domains on either side of the wall exhibit slight differences in their respective values of the fine-structure constant, {alpha}. If such a wall is present within our Hubble volume, absorption spectra at large redshifts may or may not provide a variation in {alpha} relative to the terrestrial value, depending on our relative position with respect to the wall. This wall could resolve the contradiction between claims of a variation of {alpha} based on Keck/Hires data and of themore » constancy of {alpha} based on Very Large Telescope data. We derive the properties of the wall and the parameters of the underlying microscopic model required to reproduce the possible spatial variation of {alpha}. We discuss the constraints on the existence of the low-energy domain wall and describe its observational implications concerning the variation of the fundamental constants.« less

SPECIES - EVALUATING THERMODYNAMIC PROPERTIES, TRANSPORT PROPERTIES & EQUILIBRIUM CONSTANTS OF AN 11-SPECIES AIR MODEL

NASA Technical Reports Server (NTRS)

Thompson, R. A.

1994-01-01

Accurate numerical prediction of high-temperature, chemically reacting flowfields requires a knowledge of the physical properties and reaction kinetics for the species involved in the reacting gas mixture. Assuming an 11-species air model at temperatures below 30,000 degrees Kelvin, SPECIES (Computer Codes for the Evaluation of Thermodynamic Properties, Transport Properties, and Equilibrium Constants of an 11-Species Air Model) computes values for the species thermodynamic and transport properties, diffusion coefficients and collision cross sections for any combination of the eleven species, and reaction rates for the twenty reactions normally occurring. The species represented in the model are diatomic nitrogen, diatomic oxygen, atomic nitrogen, atomic oxygen, nitric oxide, ionized nitric oxide, the free electron, ionized atomic nitrogen, ionized atomic oxygen, ionized diatomic nitrogen, and ionized diatomic oxygen. Sixteen subroutines compute the following properties for both a single species, interaction pair, or reaction, and an array of all species, pairs, or reactions: species specific heat and static enthalpy, species viscosity, species frozen thermal conductivity, diffusion coefficient, collision cross section (OMEGA 1,1), collision cross section (OMEGA 2,2), collision cross section ratio, and equilibrium constant. The program uses least squares polynomial curve-fits of the most accurate data believed available to provide the requested values more quickly than is possible with table look-up methods. The subroutines for computing transport coefficients and collision cross sections use additional code to correct for any electron pressure when working with ionic species. SPECIES was developed on a SUN 3/280 computer running the SunOS 3.5 operating system. It is written in standard FORTRAN 77 for use on any machine, and requires roughly 92K memory. The standard distribution medium for SPECIES is a 5.25 inch 360K MS-DOS format diskette. The contents of the diskettes are compressed using the PKWARE archiving tools. The utility to unarchive the files, PKUNZIP.EXE, is included. This program was last updated in 1991. SUN and SunOS are registered trademarks of Sun Microsystems, Inc.

Quantitative Prediction of Rate Constants for Aqueous Racemization To Avoid Pointless Stereoselective Syntheses

PubMed Central

Ballard, Andrew; Ahmad, Hiwa O.; Narduolo, Stefania; Rosa, Lucy; Chand, Nikki; Cosgrove, David A.; Varkonyi, Peter; Asaad, Nabil; Tomasi, Simone

2017-01-01

Abstract Racemization has a large impact upon the biological properties of molecules but the chemical scope of compounds with known rate constants for racemization in aqueous conditions was hitherto limited. To address this remarkable blind spot, we have measured the kinetics for racemization of 28 compounds using circular dichroism and 1H NMR spectroscopy. We show that rate constants for racemization (measured by ourselves and others) correlate well with deprotonation energies from quantum mechanical (QM) and group contribution calculations. Such calculations thus provide predictions of the second‐order rate constants for general‐base‐catalyzed racemization that are usefully accurate. When applied to recent publications describing the stereoselective synthesis of compounds of purported biological value, the calculations reveal that racemization would be sufficiently fast to render these expensive syntheses pointless. PMID:29072355

Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides

DOE PAGES

Dreyer, Cyrus E.; Janotti, Anderson; Van de Walle, Chris G.; ...

2016-06-20

Here, accurate values for polarization discontinuities between pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurtzite materials, the zincblende structure has been used in the literature as a reference to determine the effective spontaneous polarization constants. We show that, because the zincblende structure has a nonzero formal polarization, this method results in a spurious contribution to the spontaneous polarization differences between materials. In addition, we address the correct choice of "improper" versus "proper" piezoelectric constants. For the technologically important III-nitride materials GaN, AlN, and InN, we determine polarization discontinuities using a consistent reference basedmore » on the layered hexagonal structure and the correct choice of piezoelectric constants, and discuss the results in light of available experimental data.« less

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

Heifetz, Alexander; Vilim, Richard

Super-critical carbon dioxide (S-CO2) is a promising thermodynamic cycle for advanced nuclear reactors and solar energy conversion applications. Dynamic control of the proposed recompression S-CO2 cycle is accomplished with input from resistance temperature detector (RTD) measurements of the process fluid. One of the challenges in practical implementation of S-CO2 cycle is high corrosion rate of component and sensor materials. In this paper, we develop a mathematical model of RTD sensing using eigendecomposition model of radial heat transfer in a layered long cylinder. We show that the value of RTD time constant primarily depends on the rate of heat transfer frommore » the fluid to the outer wall of RTD. We also show that for typical material properties, RTD time constant can be calculated as the sum of reciprocal eigen-values of the heat transfer matrix. Using the computational model and a set of RTD and CO2 fluid thermophysical parameter values, we calculate the value of time constant of thermowell-mounted RTD sensor at the hot side of the precooler in the S-CO2 cycle. The eigendecomposition model of RTD will be used in future studies to model sensor degradation and its impact on control of S-CO2. (C) 2016 Elsevier B.V. All rights reserved.« less

Model for temperature-dependent magnetization of nanocrystalline materials

NASA Astrophysics Data System (ADS)

Bian, Q.; Niewczas, M.

2015-01-01

A magnetization model of nanocrystalline materials incorporating intragrain anisotropies, intergrain interactions, and texture effects has been extended to include the thermal fluctuations. The method relies on the stochastic Landau-Lifshitz-Gilbert theory of magnetization dynamics and permits to study the magnetic properties of nanocrystalline materials at arbitrary temperature below the Currie temperature. The model has been used to determine the intergrain exchange constant and grain boundary anisotropy constant of nanocrystalline Ni at 100 K and 298 K. It is found that the thermal fluctuations suppress the strength of the intergrain exchange coupling and also reduce the grain boundary anisotropy. In comparison with its value at 2 K, the interparticle exchange constant decreases by 16% and 42% and the grain boundary anisotropy constant decreases by 28% and 40% at 100 K and 298 K, respectively. An application of the model to study the grain size-dependent magnetization indicates that when the thermal activation energy is comparable to the free energy of grains, the decrease in the grain size leads to the decrease in the magnetic permeability and saturation magnetization. The mechanism by which the grain size influences the magnetic properties of nc-Ni is discussed.

Separation of Gadolinium (Gd) using Synergic Solvent Mixed Topo-D2EHPA with Extraction Method.

NASA Astrophysics Data System (ADS)

Effendy, N.; Basuki, K. T.; Biyantoro, D.; Perwira, N. K.

2018-04-01

The main problem to obtain Gd with high purity is the similarity of chemical properties and physical properties with the other rare earth elements (REE) such as Y and Dy, it is necessary to do separation by the extraction process. The purpose of this research to determine the best solvent type, amount of solvent, feed and solvent ratio in the Gd extraction process, to determine the rate order and the value of the rate constant of Gd concentration based on experimental data of aqueous phase concentration as a function of time and to know the effect of temperature on the reaction speed constant. This research was conducted on variation of solvent, amount of solvent, feed and solvent ratio in the extraction process of Gd separation, extraction time to determine the order value and the rate constant of Gd concentration in extraction process based on the aqueous phase concentration data as a function of time, to the rate constant of decreasing concentration of Gd. Based on the calculation results, the solvent composition was obtained with the best feed to separate the rare earth elements Gd in the extraction process is 1 : 4 with 15% concentration of TOPO and 10% concentration of D2EHPA. The separation process of Gd using extraction method by solvent TOPO-D2EHPA 2 : 1 comparison is better than single solvent D2EHPA / TOPO because of the synergistic effect. The rate order of separation process of Gd follows order 1. The Arrhenius Gd equation becomes k = 1.46 x 10-7 exp (-6.96 kcal / mol / RT).

Redox properties of the nitronyl nitroxide antioxidants studied via their reactions with nitroxyl and ferrocyanide.

PubMed

Bobko, A A; Khramtsov, V V

2015-01-01

Nitronyl nitroxides (NNs) are the paramagnetic probes that are capable of scavenging physiologically relevant reactive oxygen (ROS) and nitrogen (RNS) species, namely superoxide, nitric oxide (NO), and nitroxyl (HNO). NNs are increasingly considered as potent antioxidants and potential therapeutic agents. Understanding redox chemistry of the NNs is important for their use as antioxidants and as paramagnetic probes for discriminative detection of NO and HNO by electron paramagnetic resonance (EPR) spectroscopy. Here we investigated the redox properties of the two most commonly used NNs, including determination of the equilibrium and rate constants of their reduction by HNO and ferrocyanide, and reduction potential of the couple NN/hydroxylamine of nitronyl nitroxide (hNN). The rate constants of the reaction of the NNs with HNO were found to be equal to (1-2) × 10(4) M(-1)s(- 1) being close to the rate constants of scavenging superoxide and NO by NNs. The reduction potential of the NNs and iminonitroxides (INs, product of NNs reaction with NO) were calculated based on their reaction constants with ferrocyanide. The obtained values of the reduction potential for NN/hNN (E'0 ≈ 285 mV) and IN/hIN (E' ≈ 495 mV) are close to the corresponding values for vitamin C and vitamin E, correspondingly. The "balanced" scavenging rates of the NNs towards superoxide, NO, and HNO, and their low reduction potential being thermodynamically close to the bottom of the pecking order of oxidizing radicals, might be important factors contributing into their antioxidant activity.

The Effect of Microstructure on the Properties of High Strength Aluminum Alloys

DTIC Science & Technology

1980-02-01

precracked samples were loaded with opposing bolts to constant crack opening displacement (COD) values. The notch with the precrack was sealed with Scotch tape ...Respectfully submitted: Edgar K. Starke, Jr. Principal Investigator Si Il I REFERENCES 1. P. C. Paris and F. Erdogan , J. Basic Eng., Vol. 85, 1963, p. 528

Determining Young's Modulus by Measuring Guitar String Frequency

ERIC Educational Resources Information Center

Polak, Robert D.; Davenport, Adam R. V.; Fischer, Andrew; Rafferty, Jared

2018-01-01

Values for physical constants are commonly given as abstractions without building strong intuition, and are too often utilized solely in the pursuit of more easily conceptualized properties. The goal of this experiment is to remove the obscurity behind Young's modulus by exploring the phenomena associated with it--namely, the frequency of a…

Changes Coming to the International System of Units

ERIC Educational Resources Information Center

Aubrecht, Gordon J., II

2012-01-01

The International System of Units (SI) is a coherent system based originally on measurements of properties of material objects. In more recent times, the adopted definitions depend on setting values of universal constants wherever possible. The last remaining human-made material object on which a standard is based is a platinum-iridium kilogram…

Assessment of mechanical properties of human head tissues for trauma modelling.

PubMed

Lozano-Mínguez, Estívaliz; Palomar, Marta; Infante-García, Diego; Rupérez, María José; Giner, Eugenio

2018-05-01

Many discrepancies are found in the literature regarding the damage and constitutive models for head tissues as well as the values of the constants involved in the constitutive equations. Their proper definition is required for consistent numerical model performance when predicting human head behaviour, and hence skull fracture and brain damage. The objective of this research is to perform a critical review of constitutive models and damage indicators describing human head tissue response under impact loading. A 3D finite element human head model has been generated by using computed tomography images, which has been validated through the comparison to experimental data in the literature. The threshold values of the skull and the scalp that lead to fracture have been analysed. We conclude that (1) compact bone properties are critical in skull fracture, (2) the elastic constants of the cerebrospinal fluid affect the intracranial pressure distribution, and (3) the consideration of brain tissue as a nearly incompressible solid with a high (but not complete) water content offers pressure responses consistent with the experimental data. Copyright © 2018 John Wiley & Sons, Ltd.

Transversely Isotropic Hyperelastic Constitutive Model of Short Fiber Reinforced EPDM Based on Tensor Function

NASA Astrophysics Data System (ADS)

Feng, Q. L.; Li, C.; Liao, Y. F.

2017-12-01

Short fiber reinforced EPDM is a new kind of composite material used in solid rocket motor winding and coating. It has relatively large deformation under the small stress condition, and the physical non-linear characteristic is obvious. Due to the addition of fiber in the specific direction of the rubber, the macroscopic mechanical properties are expressed as transversely isotropic properties. In order to describe the mechanical behavior under the impact and vibration, the transversely isotropic hyperelastic constitutive model based on tensor function is proposed. The symmetry of the transversely isotropic incompressible material limits the stress tensor ‘ K ’ to be characterized as a function of 5 tensor invariants and 4 scalar invariants. The third power constitutive equations of the model give 12 independent elastic constants of the transversely isotropic nonlinear elastic material. The experimental results show that the non-zero elastic constants are different in the fiber direction and at the different strain rate. Number and value of adiabatic layer and related products R & D has a reference value.

Influence of Sm doping on structural and dielectric properties of Y{sub 1-x}Sm{sub x}MnO{sub 3} (x = 0, 0.10, 0.20) manganites

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

Dar, Mashkoor Ahmad, E-mail: darmashkoor.phst@gmail.com; Dar, Hilal Ahmad; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com

2016-05-06

Structural and dielectric properties of polycrystalline YMnO{sub 3} (x = 0.0, 0.10 and 0.20) which was prepared by solid-state reaction route, have been investigated. The X-ray diffraction pattern reveals that all the samples are in single phase and show hexagonal structure with P63cm space group. The particle size decreases with increase in Sm doping while to that X-ray density increases with increasing x. The dielectric constant (ε’) of Y{sub 1-x}Sm{sub x}MnO{sub 3} measured in the frequency range 10 Hz to 1MHz is much higher at lower frequencies (≤ 1KHz) and its value decreases with enhanced frequency. At very high frequencies, ε’more » becomes frequency independent and is attributed to Maxwell Wagner type of interfacial polarization model. A very high value of dielectric constant ∼18642 is observed for x = 10%. The dielectric loss (tan δ) decreases wit increase in Sm doping.« less

Effect of bromine deficiency on the lattice dynamics and dielectric properties of alpha-phase diisopropylammonium bromide molecular crystals

NASA Astrophysics Data System (ADS)

Alsaad, Ahmad; Marin, Chris M.; Alaqtash, Nabil; Chao, Hsien-Wen; Chang, Tsun-Hsu; Cheung, Chin Li; Ahmad, A.; Qattan, I. A.; Sabirianov, Renat F.

2018-02-01

Diisopropylammonium bromide (DIPAB) molecular ferroelectric crystals were synthesized and examined to exhibit a large electric polarization (∼23μC/cm2), a large dielectric constant in the α-phase. Although the PXRD pattern indicates that the α-DIPAB sample has an overall excellent crystallinity, our analysis of its FT-IR and Raman vibrational spectra suggests the presence of disorder in the synthesized crystals as indicated by the presence of broad features in the Raman spectrum. Using vdW+DF2 calculations, we identified the majority of vibrational modes in the experimental spectra and analyzed the ones due to Br-disorder. We found that the bromine (Br) deficiency strongly affects the electric properties of α-DIPAB. Particularly, the experimentally measured dielectric constant of α-DIPAB is large (∼20), whereas the DFT-based calculations of the ideal DIPAB give much smaller values (∼2-3). We find that Br-deficiency is responsible for large dielectric constant of the DIPAB crystal with calculated value of ∼15-20. Furthermore, we showed that the van der Waals forces have a slight effect on the structural parameters, only causing a small shift in the vibrational frequencies. The main vibrational features of the DIPAB crystal in the Raman spectrum were shown to be driven by covalent bonding in the DIPA molecules and hydrogen bonds between the molecules with Br.

Controllable Interfacial Coupling Effects on the Magnetic Dynamic Properties of Perpendicular [Co/Ni]5/Cu/TbCo Composite Thin Films.

PubMed

Tang, Minghong; Zhao, Bingcheng; Zhu, Weihua; Zhu, Zhendong; Jin, Q Y; Zhang, Zongzhi

2018-02-07

Dynamic magnetic properties in perpendicularly exchange-coupled [Co/Ni] 5 /Cu (t Cu = 0-2 nm)/TbCo structures show strong dependences on the interfacial antiferromagnetic strength J ex , which is controlled by the Cu interlayer thickness. The precession frequency f and effective damping constant α eff of a [Co/Ni] 5 multilayer differ distinctly for parallel (P) and antiparallel (AP) magnetization orientation states. For samples with a thin t Cu , f of the AP state is apparently higher, whereas α eff is lower than that in the P state, owing to the unidirectional exchange bias effect (H EB ) from the TbCo layer. The differences in f and α eff between the two states gradually decrease with increasing t Cu . By using a uniform precession model including an additional H EB term, the field-dependent frequency curves can be well-fitted, and the fitted H EB value is in good agreement with the experimental data. Moreover, the saturation damping constant α 0 displays a nearly linear correlation with J ex . It decreases significantly with J ex and eventually approaches a constant value of 0.027 at t Cu = 2 nm where J ex vanishes. These results provide a better understanding and effective control of magnetization dynamics in exchange-coupled composite structures for spintronic applications.

Applied and engineering versions of the theory of elastoplastic processes of active complex loading part 2: Identification and verification

NASA Astrophysics Data System (ADS)

Peleshko, V. A.

2016-06-01

The deviator constitutive relation of the proposed theory of plasticity has a three-term form (the stress, stress rate, and strain rate vectors formed from the deviators are collinear) and, in the specialized (applied) version, in addition to the simple loading function, contains four dimensionless constants of the material determined from experiments along a two-link strain trajectory with an orthogonal break. The proposed simple mechanism is used to calculate the constants of themodel for four metallic materials that significantly differ in the composition and in the mechanical properties; the obtained constants do not deviate much from their average values (over the four materials). The latter are taken as universal constants in the engineering version of the model, which thus requires only one basic experiment, i. e., a simple loading test. If the material exhibits the strengthening property in cyclic circular deformation, then the model contains an additional constant determined from the experiment along a strain trajectory of this type. (In the engineering version of the model, the cyclic strengthening effect is not taken into account, which imposes a certain upper bound on the difference between the length of the strain trajectory arc and the module of the strain vector.) We present the results of model verification using the experimental data available in the literature about the combined loading along two- and multi-link strain trajectories with various lengths of links and angles of breaks, with plane curvilinear segments of various constant and variable curvature, and with three-dimensional helical segments of various curvature and twist. (All in all, we use more than 80 strain programs; the materials are low- andmedium-carbon steels, brass, and stainless steel.) These results prove that the model can be used to describe the process of arbitrary active (in the sense of nonnegative capacity of the shear) combine loading and final unloading of originally quasi-isotropic elastoplastic materials. In practical calculations, in the absence of experimental data about the properties of a material under combined loading, the use of the engineering version of the model is quite acceptable. The simple identification, wide verifiability, and the availability of a software implementation of the method for solving initial-boundary value problems permit treating the proposed theory as an applied theory.

Dose equivalent rate constants and barrier transmission data for nuclear medicine facility dose calculations and shielding design.

PubMed

Kusano, Maggie; Caldwell, Curtis B

2014-07-01

A primary goal of nuclear medicine facility design is to keep public and worker radiation doses As Low As Reasonably Achievable (ALARA). To estimate dose and shielding requirements, one needs to know both the dose equivalent rate constants for soft tissue and barrier transmission factors (TFs) for all radionuclides of interest. Dose equivalent rate constants are most commonly calculated using published air kerma or exposure rate constants, while transmission factors are most commonly calculated using published tenth-value layers (TVLs). Values can be calculated more accurately using the radionuclide's photon emission spectrum and the physical properties of lead, concrete, and/or tissue at these energies. These calculations may be non-trivial due to the polyenergetic nature of the radionuclides used in nuclear medicine. In this paper, the effects of dose equivalent rate constant and transmission factor on nuclear medicine dose and shielding calculations are investigated, and new values based on up-to-date nuclear data and thresholds specific to nuclear medicine are proposed. To facilitate practical use, transmission curves were fitted to the three-parameter Archer equation. Finally, the results of this work were applied to the design of a sample nuclear medicine facility and compared to doses calculated using common methods to investigate the effects of these values on dose estimates and shielding decisions. Dose equivalent rate constants generally agreed well with those derived from the literature with the exception of those from NCRP 124. Depending on the situation, Archer fit TFs could be significantly more accurate than TVL-based TFs. These results were reflected in the sample shielding problem, with unshielded dose estimates agreeing well, with the exception of those based on NCRP 124, and Archer fit TFs providing a more accurate alternative to TVL TFs and a simpler alternative to full spectral-based calculations. The data provided by this paper should assist in improving the accuracy and tractability of dose and shielding calculations for nuclear medicine facility design.

Nuclear Forensics Analysis with Missing and Uncertain Data

DOE PAGES

Langan, Roisin T.; Archibald, Richard K.; Lamberti, Vincent

2015-10-05

We have applied a new imputation-based method for analyzing incomplete data, called Monte Carlo Bayesian Database Generation (MCBDG), to the Spent Fuel Isotopic Composition (SFCOMPO) database. About 60% of the entries are absent for SFCOMPO. The method estimates missing values of a property from a probability distribution created from the existing data for the property, and then generates multiple instances of the completed database for training a machine learning algorithm. Uncertainty in the data is represented by an empirical or an assumed error distribution. The method makes few assumptions about the underlying data, and compares favorably against results obtained bymore » replacing missing information with constant values.« less

A review of recent findings about stress-relaxation in the respiratory system tissues.

PubMed

Rubini, Alessandro; Carniel, Emanuele Luigi

2014-12-01

This article reviews the state of the art about an unclear physiological phenomenon interesting respiratory system tissues, i.e., stress-relaxation. Due to their visco-elastic properties, the tissues do not maintain constant stress under constant deformation. Rather, the stress slowly relaxes and falls to a lower value. The exact molecular basis of this complex visco-elastic behavior is not well defined, but it has been suggested that it may be generated because of the anisotropic mechanical properties of elastin and collagen fibers in the alveolar septa and their interaction phenomena, such as reciprocal sliding, also in relation to interstitial liquid movements. The effects on stress-relaxation of various biochemical and physical factors are reviewed, including the consequences of body temperature variations, respiratory system inflammations and hyperbaric oxygen exposure, endocrinal factors, circulating blood volume variations, changes in inflation volume and/or flow, changes in intra-abdominal pressure because of pneumoperitoneum or Trendelenburg position. The effects of these factors on stress-relaxation have practical consequences because, depending on visco-elastic pressure amount which is requested to inflate the respiratory system in different conditions, respiratory muscles have to produce different values of inspiratory pressure during spontaneous breathing. High inspiratory pressure values might increase the risk of respiratory failure development on mechanical basis.

Structural and electronic properties of GaAs and GaP semiconductors

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

Rani, Anita; Kumar, Ranjan

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Calculation of the standard partial molal thermodynamic properties and dissociation constants of aqueous HCl{sup 0} and HBr{sup 0} at temperatures to 1000 C and pressures to 5 kbar

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

Pokrovskii, V.A.

1999-04-01

Dissociation constants of aqueous ion pairs HCl{sup 0} and HBr{sup 0} derived in the literature from vapor pressure and supercritical conductance measurements (Quist and Marshall, 1968b; Frantz and Marshall, 1984) were used to calculate the standard partial molal thermodynamic properties of the species at 25 C and 1 bar. Regression of the data with the aid of revised Helgeson-Kirkham-Flowers equations of state (Helgeson et al., 1981; Tanger and Helgeson, 1988; Shock et al., 1989) resulted in a set of equations-of-state parameters that permits accurate calculation of the thermodynamic properties of the species at high temperatures and pressures. These properties andmore » parameters reproduce generally within 0.1 log unit (with observed maximum deviation of 0.23 log unit) the log K values for HBr{sup 0} and HCl{sup 0} given by Quist and Marshall (1968b) and Frantz and Marshall (1984), respectively, at temperatures to 800 C and pressures to 5 kbar.« less

First-principles study of the phonon, mechanical and thermodynamic properties of B2-phase AlY under high pressures

NASA Astrophysics Data System (ADS)

Wang, Leini; Jian, Zhang; Ning, Wei

2017-12-01

We have investigated the phonon, mechanical and thermodynamic properties of B2-phase AlY under high pressure by performing density functional theory (DFT). The result of phonon band structure shows B2-phase AlY exhibits dynamical stability. Then, the elastic properties of AlY under high pressure have been discussed. The elastic constants of AlY increase monotonically with the increase of the pressure and all the elastic constants meet the mechanical stability standard under high pressure. By analyzing the Poisson’s ratio ν and the value of B/G of AlY, we first predicted that AlY undergoes transformation from brittleness to ductility at 30 GPa and high pressure can improve the ductility. To obtain the thermodynamic properties of B2-phase AlY, the quasi-harmonic Debye model has been employed. Debye temperature ΘD, thermal expansion coefficient α, heat capacity Cp and Grüneisen parameter γ of B2-phase AlY are systematically explored at pressure of 0-75 GPa and temperature of 0-700 K.

Structural and elastoplastic properties of β -Ga2O3 films grown on hybrid SiC/Si substrates

NASA Astrophysics Data System (ADS)

Osipov, A. V.; Grashchenko, A. S.; Kukushkin, S. A.; Nikolaev, V. I.; Osipova, E. V.; Pechnikov, A. I.; Soshnikov, I. P.

2018-04-01

Structural and mechanical properties of gallium oxide films grown on (001), (011) and (111) silicon substrates with a buffer layer of silicon carbide are studied. The buffer layer was fabricated by the atom substitution method, i.e., one silicon atom per unit cell in the substrate was substituted by a carbon atom by chemical reaction with carbon monoxide. The surface and bulk structure properties of gallium oxide films have been studied by atomic-force microscopy and scanning electron microscopy. The nanoindentation method was used to investigate the elastoplastic characteristics of gallium oxide, and also to determine the elastic recovery parameter of the films under study. The ultimate tensile strength, hardness, elastic stiffness constants, elastic compliance constants, Young's modulus, linear compressibility, shear modulus, Poisson's ratio and other characteristics of gallium oxide have been calculated by quantum chemistry methods based on the PBESOL functional. It is shown that all these properties of gallium oxide are essentially anisotropic. The calculated values are compared with experimental data. We conclude that a change in the silicon orientation leads to a significant reorientation of gallium oxide.

Static and vibrational properties of equiatomic Na-based binary alloys

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2007-09-01

The computations of the static and vibrational properties of four equiatomic Na-based binary alloys viz. Na0.5Li0.5, Na0.5K0.5, Na0.5Rb0.5 and Na0.5Cs0.5, to second order in local model potential is discussed in terms of real-space sum of Born von Karman central force constants. The local field correlation functions due to Hartree (H), Ichimaru Utsumi (IU) and Sarkar et al. (S) are used to investigate the influence of the screening effects on the aforesaid properties. Results for the lattice constants C11, C12, C44, C12 C44, C12/C44 and bulk modulus B obtained using the H-local field correction function have higher values in comparison with the results obtained for the same properties using IU- and S-local field correction functions. The results for the Shear modulus (C‧), deviation from Cauchy's relation, Poisson's ratio σ, Young modulus Y, propagation velocity of elastic waves, phonon dispersion curves and degree of anisotropy A are highly appreciable for the four equiatomic Na-based binary alloys.

Identifying explosives by dielectric properties obtained through wide-band millimeter-wave illumination

NASA Astrophysics Data System (ADS)

Weatherall, James C.; Barber, Jeffrey; Smith, Barry T.

2015-05-01

A method for extracting dielectric constant from free-space 18 - 40 GHz millimeter-wave reflection data is demonstrated. The reflection coefficient is a function of frequency because of propagation effects, and numerically fitting data to a theoretical model based on geometric optics gives a solution for the complex dielectric constant and target thickness. The discriminative value is illustrated with inert substances and military sheet explosive. In principle, the measurement of reflectivity across multiple frequencies can be incorporated into Advanced Imaging Technology (AIT) systems to automatically identify the composition of anomalies detected on persons at screening checkpoints.

Accurate Determination of the Values of Fundamental Physical Constants: The Basis of the New "Quantum" SI Units

NASA Astrophysics Data System (ADS)

Karshenboim, S. G.

2018-03-01

The metric system appeared as the system of units designed for macroscopic (laboratory scale) measurements. The progress in accurate determination of the values of quantum constants (such as the Planck constant) in SI units shows that the capabilities in high-precision measurement of microscopic and macroscopic quantities in terms of the same units have increased substantially recently. At the same time, relative microscopic measurements (for example, the comparison of atomic transition frequencies or atomic masses) are often much more accurate than relative measurements of macroscopic quantities. This is the basis for the strategy to define units in microscopic phenomena and then use them on the laboratory scale, which plays a crucial role in practical methodological applications determined by everyday life and technologies. The international CODATA task group on fundamental constants regularly performs an overall analysis of the precision world data (the so-called Adjustment of the Fundamental Constants) and publishes their recommended values. The most recent evaluation was based on the data published by the end of 2014; here, we review the corresponding data and results. The accuracy in determination of the Boltzmann constant has increased, the consistency of the data on determination of the Planck constant has improved; it is these two dimensional constants that will be used in near future as the basis for the new definition of the kelvin and kilogram, respectively. The contradictions in determination of the Rydberg constant and the proton charge radius remain. The accuracy of determination of the fine structure constant and relative atomic weight of the electron has improved. Overall, we give a detailed review of the state of the art in precision determination of the values of fundamental constants. The mathematical procedure of the Adjustment, the new data and results are considered in detail. The limitations due to macroscopic properties of material standards (such as the International prototype of the kilogram) and the isotopic composition of substances involved in precision studies in general (as standard measures for the triple point of water) and, in particular, in the determination of the fundamental constants are discussed. The perspectives of the introduction of the new quantum units, which will be free from the mentioned problems, are considered. Many physicists feel no sympathy for the International system of units (SI), believing that it does not properly reflect the character of physical laws. In fact, there are three parallel systems, namely the systems of quantities, system of their units and the related standards. The definition of the units, in particular, the SI units, above all, reflects our ability to perform precision measurements of physical values under certain conditions, in particular, to create appropriate standards. This requirement is not related to the beauty of fundamental laws of nature. More accurate determination of the fundamental constants is one of the areas where we accumulate such experience.

The effects of linear assembly of two carbazole groups on acid-base and DNA-binding properties of a ruthenium(II) complex.

PubMed

Chen, Xi; Xue, Long-Xin; Ju, Chun-Chuan; Wang, Ke-Zhi

2013-07-01

A novel Ru(II) complex of [Ru(bpy)2(Hbcpip)](ClO4)2 {where bpy=2,2-bipyridine, Hbcpip=2-(4-(9H-3,9'-bicarbazol-9-yl)phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline} is synthesized and characterized. Calf-thymus DNA-binding properties of the complex were studied by UV-vis absorption and luminescence titrations, steady-state emission quenching by [Fe(CN)6](4-), DNA competitive binding with ethidium bromide, thermal denaturation and DNA viscosity measurements. The results indicate that the complex partially intercalated into the DNA with a binding constant of (5.5±1.4)×10(5) M(-1) in buffered 50 mM NaCl. The acid-base properties of the complex were also studied by UV-visible and luminescence spectrophotometric pH titrations, and ground- and excited-state acidity ionization constant values were derived. Copyright © 2013 Elsevier B.V. All rights reserved.

Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation

NASA Astrophysics Data System (ADS)

Leconte, Nicolas; Jung, Jeil; Lebègue, Sébastien; Gould, Tim

2017-11-01

Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two-dimensional material assemblies where long-range moiré patterns arise due to small lattice constant mismatch or twist angles. Here we study the stacking-dependent interlayer coupling energies between graphene (G) and hexagonal boron nitride (BN) homo- and heterostructures using high-level random-phase approximation (RPA) ab initio calculations. Our results show that although total binding energies within LDA and RPA differ substantially by a factor of 200%-400%, the energy differences as a function of stacking configuration yield nearly constant values with variations smaller than 20%, meaning that LDA estimates are quite reliable. We produce phenomenological fits to these energy differences, which allows us to calculate various properties of interest including interlayer spacing, sliding energetics, pressure gradients, and elastic coefficients to high accuracy. The importance of long-range interactions (captured by RPA but not LDA) on various properties is also discussed. Parametrizations for all fits are provided.

Physical and electrical properties of SrTiO3 and SrZrO3

NASA Astrophysics Data System (ADS)

Fashren Muhamad, Norhizatol; Aina Maulat Osman, Rozana; Sobri Idris, Mohd; Yasin, Mohd Najib Mohd

2017-11-01

Perovskite type oxide strontium titanate (SrTiO3) and strontium zirconate (SrZrO3) ceramic powder has been synthesized using conventional solid state reaction method. The powders were mixed and ground undergone calcinations at 1400°C for 12 h and sintered at 1550°C for 5h. X-ray Diffraction exposes physical properties SrTiO3 which exhibit cubic phase (space group: pm-3m) at room temperature meanwhile SrZrO3 has Orthorhombic phase (space group: pnma). The electrical properties such as dielectric constant (ɛr), dielectric loss (tan δ), and conductivity (σ) were studied in variation temperature and frequency. High dielectric constant of SrTiO3 and SrZrO3 were observed at 10 kHz for both samples about 240 and 21 respectively at room temperature. The dielectric loss of SrTiO3 and SrZrO3 is very low loss value approximately 0.00076 and 0.67512 indicates very good dielectric.

Excited-state redox properties of ruthenium(II) phthalocyanine from electron-transfer quenching

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

Prasad, D.R.; Ferraudi, G.

1982-09-30

Electron-transfer reactions between the lowest-lying triplet state, /sup 3/..pi pi../sup */, of ruthenium (phthalocyanine)(pyridine)/sub 2/ and various nitroaromatic compounds have been studied by laser and conventional flash photolysis. Quenching rate constants determined for the oxidation of the excited state have been treated according to the Marcus-Hush theory. A self-exchange rate constant K approx. 10/sup 7/ M/sup -1/ x/sup -1/ was determined for the self-exchange reaction between the /sup 3/..pi pi../sup */ and radical cation, Ru(ph)(py)/sub 2//sup +/. Such a value indicates that the major component to the Franck-Condon reorganizational energy is the outer-sphere contribution. The photochemical properties of the phthalocyaninesmore » are discussed in terms of the redox potentials estimate for various excited states.« less

Spectral emissivities and optical constants of electromagnetically levitated liquid metals as functions of temperature and wavelength

NASA Technical Reports Server (NTRS)

Krishnan, S.; Hauge, R. H.; Margrave, J. L.

1989-01-01

The development of a noncontact temperature measurement device utilizing rotating analyzer ellipsometry is described. The technique circumvents the necessity of spectral emissivity estimation by direct measurement concomittant with radiance brightness. Using this approach, the optical properties of electromagnetically levitated liquid metals Cu, Ag, Au, Ni, Pd, Pt, and Zr were measured in situ at four wavelengths and up to 600 K superheat in the liquid. The data suggest an increase in the emissivity of the liquid compared with the incandescent solid. The data also show moderate temperature dependence of the spectral emissivity. A few measurements of the optical properties of undercooled liquid metals were also conducted. The data for both solids and liquids show excellent agreement with available values in the literature for the spectral emissivities as well as the optical constants.

Microwave properties of solid CO2. [for Mars surface study

NASA Technical Reports Server (NTRS)

Simpson, R. A.; Howard, H. T.; Fair, B. C.

1980-01-01

Measurements over the range of 2.2 to 12.0 GHz show that CO2 snow is a slightly lossy dielectric whose constant varies with density following the Rayleigh formula to 1.27 g/cu cm. It is independent of frequency and does not vary with temperature in the 113 to 183 K range; frequency independence and agreement with the Rayleigh fit are obtained from measurements on dry block ice. The dielectric constant of solid CO2 in block form is lower than that of solid water ice or solid rock; in powder form, the constant for CO2 is also lower than that of H2O (snow) or soils. These measurements may be useful in limiting the interpretations of the Viking radio reflection experiment; a radio value of 3.0 for the dielectric constant near the North Pole would be strong evidence against the presence of cm thicknesses of CO2 in that region.

Electrical properties of lunar soil dependence on frequency, temperature and moisture.

NASA Technical Reports Server (NTRS)

Strangway, D. W.; Chapman, W. B.; Olhoeft, G. R.; Carnes, J.

1972-01-01

It was found that the dielectric constant and loss tangent of lunar soil samples in the range from 100 Hz to 1 MHz are not strongly dependent on frequency provided care is taken to avoid exposure of the sample to atmospheric air containing moisture. The loss tangent value obtained is lower by nearly a factor 10 than any previously reported value. The measurement data imply that the surface layers of the moon are probably extremely transparent to radiowaves.

On the dependence of the domain of values of functionals of hypersonic aerodynamics on controls

NASA Astrophysics Data System (ADS)

Bilchenko, Grigory; Bilchenko, Nataly

2018-05-01

The properties of mathematical model of control of heat and mass transfer in laminar boundary layer on permeable cylindrical and spherical surfaces of the hypersonic aircraft are considered. Dependences of hypersonic aerodynamics functionals (the total heat flow and the total Newton friction force) on controls (the blowing into boundary layer, the temperature factor, the magnetic field) are investigated. The domains of allowed values of functionals of hypersonic aerodynamics are obtained. The results of the computational experiments are presented: the dependences of total heat flow on controls; the dependences of total Newton friction force on controls; the mutual dependences of functionals (as the domains of allowed values "Heat and Friction"); the dependences of blowing system power on controls. The influences of magnetic field and dissociation on the domain of "Heat and Friction" allowed values are studied. It is proved that for any fixed constant value of magnetic field the blowing system power is a symmetric function of constant dimensionless controls (the blowing into boundary layer and the temperature factor). It is shown that the obtained domain of allowed values of functionals of hypersonic aerodynamics depending on permissible range of controls may be used in engineering.

Thermodynamic and Structural Properties of Methanol-Water Solutions Using Non-Additive Interaction Models

PubMed Central

Zhong, Yang; Warren, G. Lee; Patel, Sandeep

2014-01-01

We study bulk structural and thermodynamic properties of methanol-water solutions via molecular dynamics simulations using novel interaction potentials based on the charge equilibration (fluctuating charge) formalism to explicitly account for molecular polarization at the atomic level. The study uses the TIP4P-FQ potential for water-water interactions, and the CHARMM-based (Chemistry at HARvard Molecular Mechanics) fluctuating charge potential for methanol-methanol and methanol-water interactions. In terms of bulk solution properties, we discuss liquid densities, enthalpies of mixing, dielectric constants, self-diffusion constants, as well as structural properties related to local hydrogen bonding structure as manifested in radial distribution functions and cluster analysis. We further explore the electronic response of water and methanol in the differing local environments established by the interaction of each species predominantly with molecules of the other species. The current force field for the alcohol-water interaction performs reasonably well for most properties, with the greatest deviation from experiment observed for the excess mixing enthalpies, which are predicted to be too favorable. This is qualitatively consistent with the overestimation of the methanol-water gas-phase interaction energy for the lowest-energy conformer (methanol as proton donor). Hydration free energies for methanol in TIP4P-FQ water are predicted to be −5.6±0.2 kcal/mole, in respectable agreement with the experimental value of −5.1 kcal/mole. With respect to solution micro-structure, the present cluster analysis suggests that the micro-scale environment for concentrations where select thermodynamic quantities reach extremal values is described by a bi-percolating network structure. PMID:18074339

GaAs, AlAs, and AlxGa1-xAs: Material parameters for use in research and device applications

NASA Astrophysics Data System (ADS)

Adachi, Sadao

1985-08-01

The AlxGa1-xAs/GaAs heterostructure system is potentially useful material for high-speed digital, high-frequency microwave, and electro-optic device applications. Even though the basic AlxGa1-xAs/GaAs heterostructure concepts are understood at this time, some practical device parameters in this system have been hampered by a lack of definite knowledge of many material parameters. Recently, Blakemore has presented numerical and graphical information about many of the physical and electronic properties of GaAs [J. S. Blakemore, J. Appl. Phys. 53, R123 (1982)]. The purpose of this review is (i) to obtain and clarify all the various material parameters of AlxGa1-xAs alloy from a systematic point of view, and (ii) to present key properties of the material parameters for a variety of research works and device applications. A complete set of material parameters are considered in this review for GaAs, AlAs, and AlxGa1-xAs alloys. The model used is based on an interpolation scheme and, therefore, necessitates known values of the parameters for the related binaries (GaAs and AlAs). The material parameters and properties considered in the present review can be classified into sixteen groups: (1) lattice constant and crystal density, (2) melting point, (3) thermal expansion coefficient, (4) lattice dynamic properties, (5) lattice thermal properties, (6) electronic-band structure, (7) external perturbation effects on the band-gap energy, (8) effective mass, (9) deformation potential, (10) static and high-frequency dielectric constants, (11) magnetic susceptibility, (12) piezoelectric constant, (13) Fröhlich coupling parameter, (14) electron transport properties, (15) optical properties, and (16) photoelastic properties. Of particular interest is the deviation of material parameters from linearity with respect to the AlAs mole fraction x. Some material parameters, such as lattice constant, crystal density, thermal expansion coefficient, dielectric constant, and elastic constant, obey Vegard's rule well. Other parameters, e.g., electronic-band energy, lattice vibration (phonon) energy, Debye temperature, and impurity ionization energy, exhibit quadratic dependence upon the AlAs mole fraction. However, some kinds of the material parameters, e.g., lattice thermal conductivity, exhibit very strong nonlinearity with respect to x, which arises from the effects of alloy disorder. It is found that the present model provides generally acceptable parameters in good agreement with the existing experimental data. A detailed discussion is also given of the acceptability of such interpolated parameters from an aspect of solid-state physics. Key properties of the material parameters for use in research work and a variety of AlxGa1-xAs/GaAs device applications are also discussed in detail.

Study of influence of 2.4 GHz electromagnetic waves on electrophysical properties of coniferous trees wood

NASA Astrophysics Data System (ADS)

Abdurahimov, Nursulton; Lagunov, Alexey; Melehov, Vladimir

2017-09-01

Climate change has a significant impact on changing weather conditions in the Arctic. Wood is a traditional building material in the North of Russia. Supports of communication lines are made of wood. Dry wood is a solid dielectric with a low conductivity. At the same time it is porous material having high hygroscopicity. The presence of moisture leads to wood rotting. To prevent rotting of a support it needs to be impregnated with antiseptics. A tree dried by means of convection drying cannot provide required porosity of wood for impregnation. Our studies of electrophysical properties of coniferous species showed that microwave drying of wood increases the porosity of the wood. Wood dried in this way is easily impregnated with antiseptics. Thorough wood drying requires creating optimal conditions in a microwave oven. During the drying process in a chamber there is a resonant phenomenon. These phenomena depend on electro-physical properties of the material placed in the chamber. Dielectric constant of wood has the most influence. A resonator method to determine the dielectric constant of the wood was used. The values of permittivity for the spruce and pine samples were determined. The measured value of the dielectric constant of wood was used to provide optimal matching of the generator with the resonator in a wood-drying resonator type microwave chamber, and to maintain it in the process of wood drying. It resulted in obtaining the samples with a higher permeability of wood in radial and longitudinal direction. This creates favorable conditions for wood impregnation with antiseptics and flame retardants. Timber dried by means of electromagnetic waves in the 2.4 GHz band has a deeper protective layer. The support made of such wood will serve longer as supports of communication lines.

Synthesis, morphological, electromechanical characterization of (CaMgFex)Fe1-xTi3O12-δ/PDMS nanocomposite thin films for energy storage application

NASA Astrophysics Data System (ADS)

Tripathy, Ashis; Sharma, Priyaranjan; Sahoo, Narayan

2018-03-01

At the present time, flexible and stretchable electronics has intended to use the new cutting-edge technologies for advanced electronic application. Currently, Polymers are being employed for such applications but they are not effective due to their low dielectric constant. To enhance the dielectric properties of polymer for energy storage application, it is necessary to add ceramic material of high dielectric constant to synthesize a polymer-ceramic composite. Therefore, a novel attempt has been made to enhance the dielectric properties of the Polydimethylsiloxane (PDMS) polymer by adding (CaMgFex)Fe1-xTi3O12-δ(0 90%), which can make it a potential material for advanced flexible electronic devices, energy storage and biomedical applications.

Fabrication and ferroelectric properties of highly dense lead-free piezoelectric (K0.5Na0.5)NbO3 thick films by aerosol deposition

NASA Astrophysics Data System (ADS)

Ryu, Jungho; Choi, Jong-Jin; Hahn, Byung-Dong; Park, Dong-Soo; Yoon, Woon-Ha; Kim, Ki-Hoon

2007-04-01

Lead-free piezoelectric thick films of (K0.5Na0.5)NbO3 were fabricated by aerosol-deposition method. The thickness of KNN film was 7.1μm and fully dense films were obtained. The dielectric constants ɛ3T/ɛ0 of the as-deposited and annealed films at 1kHz were 116 and 545, respectively, which are higher than any previously reported values for lead-free piezoelectric thin/thick films, either without or with heat treatment. The ferroelectric properties were improved after annealing and the maximum values of Pr=8.1μC/cm3 and Ec=100kV/cm were achieved. These values are markedly superior to those of sintered KNN ceramic counterparts.

Theoretical Study of the Transverse Dielectric Constant of Superlattices and Their Alloys. Ph.D Thesis

NASA Technical Reports Server (NTRS)

Kahen, K. B.

1986-01-01

The optical properties of III to V binary and ternary compounds and GaAs-Al(x)Ga(1-x)As superlattices are determined by calculating the real and imaginary parts of the transverse dielectric constant. Emphasis is given to determining the influence of different material and superlattice parameters on the values of the index of refraction and absorption coefficient. In order to calculate the optical properties of a material, it is necessary to compute its electronic band structure. This was accomplished by introducing a partition band structure approach based on a combination of the vector k x vector p and nonlocal pseudopotential techniques. The advantages of this approach are that it is accurate, computationally fast, analytical, and flexible. These last two properties enable incorporation of additional effects into the model, such as disorder scattering, which occurs for alloy materials and excitons. Furthermore, the model is easily extended to more complex structures, for example multiple quantum wells and superlattices. The results for the transverse dielectric constant and absorption coefficient of bulk III to V compounds compare well with other one-electron band structure models and the calculations show that for small frequencies, the index of refraction is determined mainly by the contibution of the outer regions of the Brillouin zone.

Electrical conduction mechanism and dielectric characterization of MnTPPCl thin films

NASA Astrophysics Data System (ADS)

Meikhail, M. S.; Oraby, A. H.; El-Nahass, M. M.; Zeyada, H. M.; Al-Muntaser, A. A.

2018-06-01

The AC conductivity and dielectric properties of MnTPPCl sandwich structure as Au/MnTPPCl/Au were studied. The conductivity of the MnTPPCl thin films have been interpreted by the correlated barrier hopping (CBH) model. The dominant conduction process have found to be the single polaron hopping conduction. The values of the hopping distance, Rω, barrier height, W, and the localized-state density, N, are estimated at different frequencies. The behavior of dielectric constant and dielectric loss was discussed as a function of temperature and frequency. The dielectric constant was described in terms of polarization mechanism in materials. The spectral behavior of dielectric loss is interpreted on the basis of the Giuntini et al. model [1]. The value of WM is obtained as 0.32 eV. A non-Debye relaxation phenomenon was observed from the dielectric relaxation mechanism.

Comparative study of 2mol% Li- and Mn-substituted lead-free potassium sodium niobate ceramics

NASA Astrophysics Data System (ADS)

Dahiya, Asha; Thakur, O. P.; Juneja, J. K.; Singh, Sangeeta; Dipti

2014-12-01

The effect of Li and Mn substitution on the dielectric, ferroelectric and piezoelectric properties of lead free K0.5Na0.5NbO3 (KNN) was investigated. Samples were prepared using a conventional solid state reaction method. The sintering temperature for all the samples was 1050°C. The optimum doping concentration for the enhancement of different properties without the introduction of any other co-dopants such as Ti, Sb, and La was investigated. X-ray diffraction analysis confirmed that all the samples crystallize in a single phase perovskite structure. The dielectric properties were investigated as a function of temperature and applied electric field frequency. Compared with Li-substituted KNN (KLNN), Mn-substituted KNN (KMNN) exhibited a higher dielectric constant ɛ max (i.e., 4840) at its critical transition temperature T c (i.e., 421°C) along with a lower value of tangent loss at 10 kHz and greater values of saturation polarisation P s (i.e., 20.14 μC/cm2) and remnant polarisation P r (i.e., 15.48 μC/cm2). The piezoelectric constant ( d 33) of KMNN was 178 pC/N, which is comparable to that of lead-based hard ceramics. The results presented herein suggest that B-site or Mn substitution at the optimum concentration results in good enhancement of different properties required for materials used in memory devices and other applications.

Ab initio study of the structural, electronic, elastic and thermal conductivity properties of SrClF with pressure effects

NASA Astrophysics Data System (ADS)

Lv, Zhen-Long; Cui, Hong-Ling; Wang, Hui; Li, Xiao-Hong; Ji, Guang-Fu

2017-04-01

SrClF is an important optical crystal and can be used as pressure gauge in diamond anvil cell at high pressure. In this work, we performed a systematic study on the structural, electronic and elastic properties of SrClF under pressure, as well as its thermal conductivity, by first-principles calculation. Different exchange-correlation functionals were tested and PBESOL was finally chosen to study these properties of SrClF. Studies reveal that SrClF has a bulk modulus of about 56.2 GPa (by fitting equation of states) or 54.3 GPa (derived from elastic constants), which agree well with the experimental result. SrClF is mechanically and dynamically stable up to 50 GPa. Its elastic constants increase with the applied pressure, but its mechanical anisotropy deteriorates as the pressure increases. Investigation of its electronic properties reveals that SrClF is a direct band-gap insulator with a gap value of 5.73 eV at 0 GPa, which decreases with the increasing pressure and the reason is found by analysing the partial density of states. Based on the calculated phonon dispersion curves, thermal conductivity of SrClF is predicated. At ambient conditions, the predicted thermal conductivity is about 3.74 Wm-1 K-1, while that obtained using the simplified Slack model give a slightly larger value of 4.62 Wm-1 K-1.

Theoretical rate constants of super-exchange hole transfer and thermally induced hopping in DNA.

PubMed

Shimazaki, Tomomi; Asai, Yoshihiro; Yamashita, Koichi

2005-01-27

Recently, the electronic properties of DNA have been extensively studied, because its conductivity is important not only to the study of fundamental biological problems, but also in the development of molecular-sized electronics and biosensors. We have studied theoretically the reorganization energies, the activation energies, the electronic coupling matrix elements, and the rate constants of hole transfer in B-form double-helix DNA in water. To accommodate the effects of DNA nuclear motions, a subset of reaction coordinates for hole transfer was extracted from classical molecular dynamics (MD) trajectories of DNA in water and then used for ab initio quantum chemical calculations of electron coupling constants based on the generalized Mulliken-Hush model. A molecular mechanics (MM) method was used to determine the nuclear Franck-Condon factor. The rate constants for two types of mechanisms of hole transfer-the thermally induced hopping (TIH) and the super-exchange mechanisms-were determined based on Marcus theory. We found that the calculated matrix elements are strongly dependent on the conformations of the nucleobase pairs of hole-transferable DNA and extend over a wide range of values for the "rise" base-step parameter but cluster around a particular value for the "twist" parameter. The calculated activation energies are in good agreement with experimental results. Whereas the rate constant for the TIH mechanism is not dependent on the number of A-T nucleobase pairs that act as a bridge, the rate constant for the super-exchange process rapidly decreases when the length of the bridge increases. These characteristic trends in the calculated rate constants effectively reproduce those in the experimental data of Giese et al. [Nature 2001, 412, 318]. The calculated rate constants were also compared with the experimental results of Lewis et al. [Nature 2000, 406, 51].

CODATA recommended values of the fundamental constants

NASA Astrophysics Data System (ADS)

Mohr, Peter J.; Taylor, Barry N.

2000-11-01

A review is given of the latest Committee on Data for Science and Technology (CODATA) adjustment of the values of the fundamental constants. The new set of constants, referred to as the 1998 values, replaces the values recommended for international use by CODATA in 1986. The values of the constants, and particularly the Rydberg constant, are of relevance to the calculation of precise atomic spectra. The standard uncertainty (estimated standard deviation) of the new recommended value of the Rydberg constant, which is based on precision frequency metrology and a detailed analysis of the theory, is approximately 1/160 times the uncertainty of the 1986 value. The new set of recommended values as well as a searchable bibliographic database that gives citations to the relevant literature is available on the World Wide Web at physics.nist.gov/constants and physics.nist.gov/constantsbib, respectively. .

Ultrasonic Determination of the Elastic Constants of Epoxy-natural Fiber Composites

NASA Astrophysics Data System (ADS)

Valencia, C. A. Meza; Pazos-Ospina, J. F.; Franco, E. E.; Ealo, Joao L.; Collazos-Burbano, D. A.; Garcia, G. F. Casanova

This paper shows the applications ultrasonic through-transmission technique to determine the elastic constants of two polymer-natural fiber composite materials with potential industrial application and economic and environmental advantages. The transversely isotropic coconut-epoxy and fique-epoxy samples were analyzed using an experimental setup which allows the sample to be rotated with respect to transducers faces and measures the time-of-flight at different angles of incidence. Then, the elastic properties of the material were obtained by fitting the experimental data to the Christoffel equation. Results show a good agreement between the measured elastic constants and the values predicted by an analytical model. The velocities as a function of the incidence angle are reported and the effect of the natural fiber on the stiffness of the composite is discussed.

Structural, electronic, and elastic properties of CuFeS2: first-principles study

NASA Astrophysics Data System (ADS)

Zhou, Meng; Gao, Xiang; Cheng, Yan; Chen, Xiangrong; Cai, Lingcang

2015-03-01

The structural, electronic, and elastic properties of CuFeS2 have been investigated by using the generalized gradient approximation (GGA), GGA + U (on-site Coulomb repulsion energy), the local density approximation (LDA), and the LDA + U approach in the frame of density functional theory. It is shown that when the GGA + U formalism is selected with a U value of 3 eV for the 3d state of Fe, the calculated lattice constants agree well with the available experimental and other theoretical data. Our GGA + U calculations indicate that CuFeS2 is a semiconductor with a band gap of 0.552 eV and with a magnetic moment of 3.64 µB per Fe atom, which are well consistent with the experimental results. Combined with the density of states, the band structure characteristics of CuFeS2 have been analyzed and their origins have been specified, which reveals a hybridization existing between Fe-3d, Cu-3s, and S-3p, respectively. The charge and Mulliken population analyses indicate that CuFeS2 is a covalent crystal. Moreover, the calculated elastic constants prove that CuFeS2 is mechanically stable but anisotropic. The bulk modulus obtained from elastic constants is 87.1 GPa, which agrees well with the experimental value of 91 ± 15 GPa and better than the theoretical bulk modulus 74 GPa obtained from GGA method by Lazewski et al. The obtained shear modulus and Debye temperature are 21.0 GPa and 287 K, respectively, and the latter accords well with the available experimental value. It is expected that our work can provide useful information to further investigate CuFeS2 from both the experimental and theoretical sides.

Numerical integration of KPZ equation with restrictions

NASA Astrophysics Data System (ADS)

Torres, M. F.; Buceta, R. C.

2018-03-01

In this paper, we introduce a novel integration method of Kardar–Parisi–Zhang (KPZ) equation. It is known that if during the discrete integration of the KPZ equation the nearest-neighbor height-difference exceeds a critical value, instabilities appear and the integration diverges. One way to avoid these instabilities is to replace the KPZ nonlinear-term by a function of the same term that depends on a single adjustable parameter which is able to control pillars or grooves growing on the interface. Here, we propose a different integration method which consists of directly limiting the value taken by the KPZ nonlinearity, thereby imposing a restriction rule that is applied in each integration time-step, as if it were the growth rule of a restricted discrete model, e.g. restricted-solid-on-solid (RSOS). Taking the discrete KPZ equation with restrictions to its dimensionless version, the integration depends on three parameters: the coupling constant g, the inverse of the time-step k, and the restriction constant ε which is chosen to eliminate divergences while keeping all the properties of the continuous KPZ equation. We study in detail the conditions in the parameters’ space that avoid divergences in the 1-dimensional integration and reproduce the scaling properties of the continuous KPZ with a particular parameter set. We apply the tested methodology to the d-dimensional case (d = 3, 4 ) with the purpose of obtaining the growth exponent β, by establishing the conditions of the coupling constant g under which we recover known values reached by other authors, particularly for the RSOS model. This method allows us to infer that d  =  4 is not the critical dimension of the KPZ universality class, where the strong-coupling phase disappears.

Evolution of the interfacial perpendicular magnetic anisotropy constant of the Co2FeAl/MgO interface upon annealing

NASA Astrophysics Data System (ADS)

Conca, A.; Niesen, A.; Reiss, G.; Hillebrands, B.

2018-04-01

We investigate a series of films with different thickness of the Heusler alloy Co2FeAl in order to study the effect of annealing on the interface with a MgO layer and on the bulk magnetic properties. Our results reveal that while the perpendicular interface anisotropy constant K\\perpS is zero for the as-deposited samples, its value increases with annealing up to a value of 1.14 +/- 0.07 mJ m‑2 for the series annealed at 320 °C and of 2.01 +/- 0.7 mJ m‑2 for the 450 °C annealed series owing to a strong modification of the interface during the thermal treatment. This large value ensures a stabilization of a perpendicular magnetization orientation for an extrapolated thickness below 1.7 nm. The data additionally shows that the in-plane biaxial anisotropy constant has a different evolution with thickness in as-deposited and annealed systems. The Gilbert damping parameter α shows minima for all series for a thickness of 40 nm and an absolute minimum value of 2.8+/-0.1×10-3 . The thickness dependence is explained in terms of an inhomogeneous magnetization state generated by the interplay between the different anisotropies of the system and by the crystalline disorder.

Multichannel calculation of the very narrow Ds0 *(2317) and the very broad D0 *(2300-2400)

NASA Astrophysics Data System (ADS)

Rupp, G.; van Beveren, E.

2007-03-01

The narrow D s0 * (2317) and broad D 0 * (2300-2400) charmed scalar mesons and their radial excitations are described in a coupled-channel quark model that also reproduces the properties of the light scalar nonet. All two-meson channels containing ground-state pseudoscalars and vectors are included. The parameters are chosen fixed at published values, except for the overall coupling constant λ, which is fine-tuned to reproduce the D s0 * (2317) mass, and a damping constant α for subthreshold contributions. Variations of λ and D 0 * (2300-2400) pole postions are studied for different α values. Calculated cross-sections for S-wave DK and Dπ scattering, as well as resonance pole positions, are given for the value of α that fits the light scalars. The thus predicted radially excited state D s0 *‧(2850), with a width of about 50MeV, seems to have been observed already.

Critical and compensation behavior of a mixed spin-3/2 and spin-5/2 Ising ferrimagnetic system in a graphene layer

NASA Astrophysics Data System (ADS)

Alzate-Cardona, J. D.; Sabogal-Suárez, D.; Restrepo-Parra, E.

2017-05-01

We have studied the magnetic properties of the mixed spin σ = ± 3/2, ± 1/2 and spin S = ± 5/2, ± 3/2, ± 1/2 Ising ferrimagnetic system in a graphene layer by means of Monte Carlo simulations. The effects of next-nearest neighbors exchange interactions and crystal field anisotropy on the critical and compensation behavior of the system have been investigated. The results show that, for a system with given values of the crystal field anisotropy and exchange interaction constants, a compensation point only exists if the values of the spins in the ground state are such that | S | > | σ | and Jσ is higher than a certain value Jσmin . It was shown that the relationship between Jσmin and JS is linear for a given value of the crystal field constant. The compensation and the critical temperature are very sensitive to the change of JS and Jσ, respectively, while the crystal field anisotropy affects both temperatures to a large extent.

Determination of a transient heat transfer property of acrylic using thermochromic liquid crystals

NASA Technical Reports Server (NTRS)

Heidmann, James D.

1994-01-01

An experiment was performed to determine a transient heat transfer property of acrylic. The experiment took advantage of the known analytical solution for heat conduction in a homogeneous semi-infinite solid with a constant surface heat flux. Thermochromic liquid crystals were used to measure the temperature nonintrusively. The relevant property in this experiment was the transient thermal conduction coefficient h(sub t), which is the square root of the product of density p, specific heat c(sub p), and thermal conductivity k (i.e., square root of pc(sub p)k). A value of 595.6 W square root of s/sq m K was obtained for h(sub t), with a standard deviation of 5.1 W square root of s/sq m K. Although there is no generally accepted value for h(sub t), a commonly used one is 580 W square root of s/sq m K, which is almost 3 percent less than the h(sub t) value obtained in this experiment. Since these results were highly repeatable and since there is no definitive value for h(sub t), the new value is recommended for future use.

The analytical representation of viscoelastic material properties using optimization techniques

NASA Technical Reports Server (NTRS)

Hill, S. A.

1993-01-01

This report presents a technique to model viscoelastic material properties with a function of the form of the Prony series. Generally, the method employed to determine the function constants requires assuming values for the exponential constants of the function and then resolving the remaining constants through linear least-squares techniques. The technique presented here allows all the constants to be analytically determined through optimization techniques. This technique is employed in a computer program named PRONY and makes use of commercially available optimization tool developed by VMA Engineering, Inc. The PRONY program was utilized to compare the technique against previously determined models for solid rocket motor TP-H1148 propellant and V747-75 Viton fluoroelastomer. In both cases, the optimization technique generated functions that modeled the test data with at least an order of magnitude better correlation. This technique has demonstrated the capability to use small or large data sets and to use data sets that have uniformly or nonuniformly spaced data pairs. The reduction of experimental data to accurate mathematical models is a vital part of most scientific and engineering research. This technique of regression through optimization can be applied to other mathematical models that are difficult to fit to experimental data through traditional regression techniques.

Mechanical and Thermal Properties of Praseodymium Monopnictides: AN Ultrasonic Study

NASA Astrophysics Data System (ADS)

Bhalla, Vyoma; Kumar, Raj; Tripathy, Chinmayee; Singh, Devraj

2013-09-01

We have computed ultrasonic attenuation, acoustic coupling constants and ultrasonic velocities of praseodymium monopnictides PrX(X: N, P, As, Sb and Bi) along the <100>, <110>, <111> in the temperature range 100-500 K using higher order elastic constants. The higher order elastic constants are evaluated using Coulomb and Born-Mayer potential with two basic parameters viz. nearest-neighbor distance and hardness parameter in the temperature range of 0-500 K. Several other mechanical and thermal parameters like bulk modulus, shear modulus, Young's modulus, Poisson ratio, anisotropic ratio, tetragonal moduli, Breazeale's nonlinearity parameter and Debye temperature are also calculated. In the present study, the fracture/toughness (B/G) ratio is less than 1.75 which implies that PrX compounds are brittle in nature at room temperature. The chosen material fulfilled Born criterion of mechanical stability. We also found the deviation of Cauchy's relation at higher temperatures. PrN is most stable material as it has highest valued higher order elastic constants as well as the ultrasonic velocity. Further, the lattice thermal conductivity using modified approach of Slack and Berman is determined at room temperature. The ultrasonic attenuation due to phonon-phonon interaction and thermoelastic relaxation mechanisms have been computed using modified Mason's approach. The results with other well-known physical properties are useful for industrial applications.

Periodic solutions for one dimensional wave equation with bounded nonlinearity

NASA Astrophysics Data System (ADS)

Ji, Shuguan

2018-05-01

This paper is concerned with the periodic solutions for the one dimensional nonlinear wave equation with either constant or variable coefficients. The constant coefficient model corresponds to the classical wave equation, while the variable coefficient model arises from the forced vibrations of a nonhomogeneous string and the propagation of seismic waves in nonisotropic media. For finding the periodic solutions of variable coefficient wave equation, it is usually required that the coefficient u (x) satisfies ess infηu (x) > 0 with ηu (x) = 1/2 u″/u - 1/4 (u‧/u)2, which actually excludes the classical constant coefficient model. For the case ηu (x) = 0, it is indicated to remain an open problem by Barbu and Pavel (1997) [6]. In this work, for the periods having the form T = 2p-1/q (p , q are positive integers) and some types of boundary value conditions, we find some fundamental properties for the wave operator with either constant or variable coefficients. Based on these properties, we obtain the existence of periodic solutions when the nonlinearity is monotone and bounded. Such nonlinearity may cross multiple eigenvalues of the corresponding wave operator. In particular, we do not require the condition ess infηu (x) > 0.

The control of the controller: molecular mechanisms for robust perfect adaptation and temperature compensation.

PubMed

Ni, Xiao Yu; Drengstig, Tormod; Ruoff, Peter

2009-09-02

Organisms have the property to adapt to a changing environment and keep certain components within a cell regulated at the same level (homeostasis). "Perfect adaptation" describes an organism's response to an external stepwise perturbation by regulating some of its variables/components precisely to their original preperturbation values. Numerous examples of perfect adaptation/homeostasis have been found, as for example, in bacterial chemotaxis, photoreceptor responses, MAP kinase activities, or in metal-ion homeostasis. Two concepts have evolved to explain how perfect adaptation may be understood: In one approach (robust perfect adaptation), the adaptation is a network property, which is mostly, but not entirely, independent of rate constant values; in the other approach (nonrobust perfect adaptation), a fine-tuning of rate constant values is needed. Here we identify two classes of robust molecular homeostatic mechanisms, which compensate for environmental variations in a controlled variable's inflow or outflow fluxes, and allow for the presence of robust temperature compensation. These two classes of homeostatic mechanisms arise due to the fact that concentrations must have positive values. We show that the concept of integral control (or integral feedback), which leads to robust homeostasis, is associated with a control species that has to work under zero-order flux conditions and does not necessarily require the presence of a physico-chemical feedback structure. There are interesting links between the two identified classes of homeostatic mechanisms and molecular mechanisms found in mammalian iron and calcium homeostasis, indicating that homeostatic mechanisms may underlie similar molecular control structures.

Constant strain rate experiments and constitutive modeling for a class of bitumen

NASA Astrophysics Data System (ADS)

Reddy, Kommidi Santosh; Umakanthan, S.; Krishnan, J. Murali

2012-08-01

The mechanical properties of bitumen vary with the nature of the crude source and the processing methods employed. To understand the role of the processing conditions played in the mechanical properties, bitumen samples derived from the same crude source but processed differently (blown and blended) are investigated. The samples are subjected to constant strain rate experiments in a parallel plate rheometer. The torque applied to realize the prescribed angular velocity for the top plate and the normal force applied to maintain the gap between the top and bottom plate are measured. It is found that when the top plate is held stationary, the time taken by the torque to be reduced by a certain percentage of its maximum value is different from the time taken by the normal force to decrease by the same percentage of its maximum value. Further, the time at which the maximum torque occurs is different from the time at which the maximum normal force occurs. Since the existing constitutive relations for bitumen cannot capture the difference in the relaxation times for the torque and normal force, a new rate type constitutive model, incorporating this response, is proposed. Although the blended and blown bitumen samples used in this study correspond to the same grade, the mechanical responses of the two samples are not the same. This is also reflected in the difference in the values of the material parameters in the model proposed. The differences in the mechanical properties between the differently processed bitumen samples increase further with aging. This has implications for the long-term performance of the pavement.

A Comparative Study of Structural Stability and Mechanical and Optical Properties of Fluorapatite (Ca5(PO4)3F) and Lithium Disilicate (Li2Si2O5) Components Forming Dental Glass-Ceramics: First Principles Study

NASA Astrophysics Data System (ADS)

Biskri, Z. E.; Rached, H.; Bouchear, M.; Rached, D.; Aida, M. S.

2016-10-01

The aim of this paper is a comparative study of structural stability and mechanical and optical properties of fluorapatite (FA) (Ca5(PO4)3F) and lithium disilicate (LD) (Li2Si2O5), using the first principles pseudopotential method based on density functional theory (DFT) within the generalized gradient approximation (GGA). The stability of fluorapatite and lithium disilicate compounds has been evaluated on the basis of their formation enthalpies. The results show that fluorapatite is more energetically stable than lithium disilicate. The independent elastic constants and related mechanical properties, including bulk modulus ( B), shear modulus ( G), Young's modulus ( E) and Poisson's ratio ( ν) as well as the Vickers hardness ( H v), have been calculated for fluorapatite compound and compared with other theoretical and experimental results. The obtained values of the shear modulus, Young's modulus and Vickers hardness are smaller in comparison with those of lithium disilicate compound, implying that lithium disilicate is more rigid than fluorapatite. The brittle and ductile properties were also discussed using B/ G ratio and Poisson's ratio. Optical properties such as refractive index n( ω), extinction coefficient k( ω), absorption coefficient α( ω) and optical reflectivity R( ω) have been determined from the calculations of the complex dielectric function ɛ( ω), and interpreted on the basis of the electronic structures of both compounds. The calculated values of static dielectric constant ɛ 1(0) and static refractive index n(0) show that the Li2Si2O5 compound has larger values compared to those of the Ca5(PO4)3F compound. The results of the extinction coefficient show that Li2Si2O5 compound exhibits a much stronger ultraviolet absorption. According to the absorption and reflectivity spectra, we inferred that both compounds are theoretically the best visible and infrared transparent materials.

Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals

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

Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.

Starting from a semi-empirical potential designed for Cu, we have developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy, which varies over a range that encompasses the lowest and highest values observed in nature. In addition, these potentials were employed in molecular dynamics (MD) simulations to investigate how stacking fault energy affects the mechanical behavior of nanotwinned face-centered cubic (FCC) materials. The results indicate that properties such as yield strength and microstructural stability do not vary systematically with stacking fault energy, but rather fall into twomore » distinct regimes corresponding to 'low' and 'high' stacking fault energies.« less

Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals

DOE PAGES

Borovikov, Valery; Mendelev, Mikhail I.; King, Alexander H.; ...

2015-05-15

Starting from a semi-empirical potential designed for Cu, we have developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy, which varies over a range that encompasses the lowest and highest values observed in nature. In addition, these potentials were employed in molecular dynamics (MD) simulations to investigate how stacking fault energy affects the mechanical behavior of nanotwinned face-centered cubic (FCC) materials. The results indicate that properties such as yield strength and microstructural stability do not vary systematically with stacking fault energy, but rather fall into twomore » distinct regimes corresponding to 'low' and 'high' stacking fault energies.« less

Thermodynamic properties of minerals

USGS Publications Warehouse

Robie, Richard A.

1962-01-01

In the ten years since the publication of the national Bureau of Standards comprehensive tables of thermochemical properties, by Rossini and other (1952), a very large body of modern calorimetric and equilibrium data has become available. Because of the complex interrelations among many thermochemical data and the necessity for internal consistency among these values, a complete revision of this standard reference is required. This is also true of the summaries of thermochemical data for the sulfides (Richardson and Jeffes 1952) and for the oxides (Coughlin 1954). The following tables present critically selected values for the heat and free energy of formation, the logarithm of the equilibrium constant of formation Log Kf, the entropy and the molar volume, at 298.15°K (25.0°C) and one atmosphere for minerals.

Electronic, phonon and superconducting properties of LaPtBi half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Sanyal, Sankar P.

2018-05-01

In the framework of density functional theory based on plane wave pseudopotential method and linear response technique, we have studied the electronic, phonon and superconducting properties of LaPtBi half-Heusler compound. The electronic band structure and density of states show that it is gapless semiconductor which is consistent with previous results. The positive phonon frequencies confirm the stability of this compound in cubic MgAgAs phase. Superconductivity is studied in terms of Eliashberg spectral function (α2F(ω)), electron-phonon coupling constants (λ). The value of electron-phonon coupling parameter is found to be 0.41 and the superconducting transition temperature is calculated to be 0.76 K, in excellent agreement with the experimentally reported values.

Technical note: False low turbidity readings from optical probes during high suspended-sediment concentrations

NASA Astrophysics Data System (ADS)

Voichick, Nicholas; Topping, David J.; Griffiths, Ronald E.

2018-03-01

Turbidity, a measure of water clarity, is monitored for a variety of purposes including (1) to help determine whether water is safe to drink, (2) to establish background conditions of lakes and rivers and detect pollution caused by construction projects and stormwater discharge, (3) to study sediment transport in rivers and erosion in catchments, (4) to manage siltation of water reservoirs, and (5) to establish connections with aquatic biological properties, such as primary production and predator-prey interactions. Turbidity is typically measured with an optical probe that detects light scattered from particles in the water. Probes have defined upper limits of the range of turbidity that they can measure. The general assumption is that when turbidity exceeds this upper limit, the values of turbidity will be constant, i.e., the probe is pegged; however, this assumption is not necessarily valid. In rivers with limited variation in the physical properties of the suspended sediment, at lower suspended-sediment concentrations, an increase in suspended-sediment concentration will cause a linear increase in turbidity. When the suspended-sediment concentration in these rivers is high, turbidity levels can exceed the upper measurement limit of an optical probe and record a constant pegged value. However, at extremely high suspended-sediment concentrations, optical turbidity probes do not necessarily stay pegged at a constant value. Data from the Colorado River in Grand Canyon, Arizona, USA, and a laboratory experiment both demonstrate that when turbidity exceeds instrument-pegged conditions, increasing suspended-sediment concentration (and thus increasing turbidity) may cause optical probes to record decreasing false turbidity values that appear to be within the valid measurement range of the probe. Therefore, under high-turbidity conditions, other surrogate measurements of turbidity (e.g., acoustic-attenuation measurements or suspended-sediment samples) are necessary to correct these low false turbidity measurements and accurately measure turbidity.

Technical note: False low turbidity readings from optical probes during high suspended-sediment concentrations

USGS Publications Warehouse

Voichick, Nicholas; Topping, David; Griffiths, Ronald

2018-01-01

Turbidity, a measure of water clarity, is monitored for a variety of purposes including (1) to help determine whether water is safe to drink, (2) to establish background conditions of lakes and rivers and detect pollution caused by construction projects and stormwater discharge, (3) to study sediment transport in rivers and erosion in catchments, (4) to manage siltation of water reservoirs, and (5) to establish connections with aquatic biological properties, such as primary production and predator–prey interactions. Turbidity is typically measured with an optical probe that detects light scattered from particles in the water. Probes have defined upper limits of the range of turbidity that they can measure. The general assumption is that when turbidity exceeds this upper limit, the values of turbidity will be constant, i.e., the probe is pegged; however, this assumption is not necessarily valid. In rivers with limited variation in the physical properties of the suspended sediment, at lower suspended-sediment concentrations, an increase in suspended-sediment concentration will cause a linear increase in turbidity. When the suspended-sediment concentration in these rivers is high, turbidity levels can exceed the upper measurement limit of an optical probe and record a constant pegged value. However, at extremely high suspended-sediment concentrations, optical turbidity probes do not necessarily stay pegged at a constant value. Data from the Colorado River in Grand Canyon, Arizona, USA, and a laboratory experiment both demonstrate that when turbidity exceeds instrument-pegged conditions, increasing suspended-sediment concentration (and thus increasing turbidity) may cause optical probes to record decreasing false turbidity values that appear to be within the valid measurement range of the probe. Therefore, under high-turbidity conditions, other surrogate measurements of turbidity (e.g., acoustic-attenuation measurements or suspended-sediment samples) are necessary to correct these low false turbidity measurements and accurately measure turbidity.

8 MeV electron beam induced modifications in the thermal, structural and electrical properties of nanophase CeO2 for potential electronics applications

NASA Astrophysics Data System (ADS)

Babitha, K. K.; Sreedevi, A.; Priyanka, K. P.; Ganesh, S.; Varghese, Thomas

2018-06-01

The effect of 8 MeV electron beam irradiation on the thermal, structural and electrical properties of CeO2 nanoparticles synthesized by chemical precipitation route was investigated. The dose dependent effect of electron irradiation was studied using various characterization techniques such as, thermogravimetric and differential thermal analyses, X-ray diffraction, Fourier transformed infrared spectroscopy and impedance spectroscopy. Systematic investigation based on the results of structural studies confirm that electron beam irradiation induces defects and particle size variation on CeO2 nanoparticles, which in turn results improvements in AC conductivity, dielectric constant and loss tangent. Structural modifications and high value of dielectric constant for CeO2 nanoparticles due to electron beam irradiation make it as a promising material for the fabrication of gate dielectric in metal oxide semiconductor devices.

Effect of octa(aminophenyl) polyhedral oligomeric silsesquioxane functionalized graphene oxide on the mechanical and dielectric properties of polyimide composites.

PubMed

Liao, Wei-Hao; Yang, Shin-Yi; Hsiao, Sheng-Tsung; Wang, Yu-Sheng; Li, Shin-Ming; Ma, Chen-Chi M; Tien, Hsi-Wen; Zeng, Shi-Jun

2014-09-24

An effective method is proposed to prepare octa(aminophenyl) silsesquioxane (OAPS) functionalized graphene oxide (GO) reinforced polyimide (PI) composites with a low dielectric constant and ultrastrong mechanical properties. The amine-functionalized surface of OAPS-GO is a versatile starting platform for in situ polymerization, which promotes the uniform dispersion of OAPS-GO in the PI matrix. Compared with GO/PI composites, the strong interfacial interaction between OAPS-GO and the PI matrix through covalent bonds facilitates a load transfer from the PI matrix to the OAPS-GO. The OAPS-GO/PI composite film with 3.0 wt % OAPS-GO exhibited an 11.2-fold increase in tensile strength, and a 10.4-fold enhancement in tensile modulus compared with neat PI. The dielectric constant (D(k)) decreased with the increasing content of 2D porous OAPS-GO, and a D(k) value of 1.9 was achieved.

Large local lattice expansion in graphene adlayers grown on copper

NASA Astrophysics Data System (ADS)

Chen, Chaoyu; Avila, José; Arezki, Hakim; Nguyen, Van Luan; Shen, Jiahong; Mucha-Kruczyński, Marcin; Yao, Fei; Boutchich, Mohamed; Chen, Yue; Lee, Young Hee; Asensio, Maria C.

2018-05-01

Variations of the lattice parameter can significantly change the properties of a material, and, in particular, its electronic behaviour. In the case of graphene, however, variations of the lattice constant with respect to graphite have been limited to less than 2.5% due to its well-established high in-plane stiffness. Here, through systematic electronic and lattice structure studies, we report regions where the lattice constant of graphene monolayers grown on copper by chemical vapour deposition increases up to 7.5% of its relaxed value. Density functional theory calculations confirm that this expanded phase is energetically metastable and driven by the enhanced interaction between the substrate and the graphene adlayer. We also prove that this phase possesses distinctive chemical and electronic properties. The inherent phase complexity of graphene grown on copper foils revealed in this study may inspire the investigation of possible metastable phases in other seemingly simple heterostructure systems.

Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

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

Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.

2014-09-14

We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus,more » 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.« less

Wang and Yau’s quasi-local energy for an extreme Kerr spacetime

NASA Astrophysics Data System (ADS)

Miller, Warner A.; Ray, Shannon; Wang, Mu-Tao; Yau, Shing-Tung

2018-03-01

There exist constant radial surfaces, S , that may not be globally embeddable in {R}3 for Kerr spacetimes with a>\\sqrt{3}M/2 . To compute the Brown and York (B–Y) quasi-local energy (QLE), one must isometrically embed S into {R}3 . On the other hand, the Wang and Yau (W–Y) QLE embeds S into Minkowski space. In this paper, we examine the W–Y QLE for surfaces that may or may not be globally embeddable in {R}3 . We show that their energy functional, E[τ] , has a critical point at τ=0 for all constant radial surfaces in t=constant hypersurfaces using Boyer–Lindquist coordinates. For τ=0 , the W–Y QLE reduces to the B–Y QLE. To examine the W–Y QLE in these cases, we write the functional explicitly in terms of τ under the assumption that τ is only a function of θ. We then use a Fourier expansion of τ(θ) to explore the values of E[τ(θ)] in the space of coefficients. From our analysis, we discovered an open region of complex values for E[τ(θ)] . We also study the physical properties of the smallest real value of E[τ(θ)] , which lies on the boundary separating real and complex energies.

Gravitational lensing limits on the cosmological constant in a flat universe

NASA Technical Reports Server (NTRS)

Turner, Edwin L.

1990-01-01

Inflationary cosmological theories predict, and some more general aesthetic criteria suggest, that the large-scale spatial curvature of the universe k should be accurately zero (i.e., flat), a condition which is satisfied when the universe's present mean density and the value of the cosmological constant Lambda have certain pairs of values. Available data on the frequency of multiple image-lensing of high-redshift quasars by galaxies suggest that the cosmological constant cannot make a dominant contribution to producing a flat universe. In particular, if the mean density of the universe is as small as the baryon density inferred from standard cosmic nucleosynthesis calculations or as determined from typical dynamical studies of galaxies and galaxy clusters, then a value of Lambda large enough to produce a k = 0 universe would result in a substantially higher frequency of multiple-image lensing of quasars than has been observed so far. Shortcomings of the available lens data and uncertainties concerning galaxy properties allow some possibility of escaping this conclusion, but systematic searches for a gravitational lenses and continuing investigations of galaxy mass distributions should soon provide decisive information. It is also noted that nonzero-curvature cosmological models can account for the observed frequency of galaxy-quasar lens systems and for a variety of other constraints.

Influence of ligand-bridged substitution on the exchange coupling constant of chromium-wheels host complexes: a density functional theory study

NASA Astrophysics Data System (ADS)

Sadeghi Googheri, Motahare; Abolhassani, Mohammad Reza; Mirzaei, Mahmoud

2018-05-01

Designing and introducing novel wheel-shaped supramolecular as host complexes with new magnetic properties is the theme of the day. So in this study, new eight binuclear chromium (III) complexes, as models of real chromium-wheel host complexes, were designed based on changing of bridged-ligands and exchange coupling constants (J) of them were calculated using the broken symmetry density functional theory approach. Substitution of fluorine ligand in fluoro-bridged model [Cr2F(tBuCO2)2(H2O)2(OH)4]-1 by halogen anions (Cl-, Br- and I- ) decreased the antiferromagnetic exchange coupling between Cr(III) centres such that by going from F- to I- the J values became more positive. In the case of hydroxo-bridged model [Cr2OH(tBuCO2)2(H2O)2(OH)4]-1, replacement of hydroxyl by methoxy anion (OMe-) strengthened the antiferromagnetic property of the complex but substitution by sulfanide (SH-) and amide (NH2-) anions weakened it and changed the nature of complexes to ferromagnetic. Because of their different magnetic properties, these new investigated complexes can be suggested as interesting synthetic targets. Also, the J value changes due to ligand substitution were evaluated and it was found that the Cr-X bond strength and partial charges of involved atoms were the most effective factors on it.

An optical model for the microwave properties of sea ice

NASA Technical Reports Server (NTRS)

Gloersen, P.; Larabee, J. K.

1981-01-01

The complex refractive index of sea ice is modeled and used to predict the microwave signatures of various sea ice types. Results are shown to correspond well with the observed values of the complex index inferred from dielectic constant and dielectric loss measurements performed in the field, and with observed microwave signatures of sea ice. The success of this modeling procedure vis a vis modeling of the dielectric properties of sea ice constituents used earlier by several others is explained. Multiple layer radiative transfer calculations are used to predict the microwave properties of first-year sea ice with and without snow, and multiyear sea ice.

Effects of crowders on the equilibrium and kinetic properties of protein aggregation

NASA Astrophysics Data System (ADS)

Bridstrup, John; Yuan, Jian-Min

2016-08-01

The equilibrium and kinetic properties of protein aggregation systems in the presence of crowders are investigated using simple, illuminating models based on mass-action laws. Our model yields analytic results for equilibrium properties of protein aggregates, which fit experimental data of actin and ApoC-II with crowders reasonably well. When the effects of crowders on rate constants are considered, our kinetic model is in good agreement with experimental results for actin with dextran as the crowder. Furthermore, the model shows that as crowder volume fraction increases, the length distribution of fibrils becomes narrower and shifts to shorter values due to volume exclusion.

Electronic structure and linear optical properties of ZnSe and ZnSe:Mn.

PubMed

Su, Kang; Wang, Yuhua

2010-03-01

As an important wide band-gap II-VI semiconductor, ZnSe has attracted much attention for its various applications in photo-electronic devices such as blue light-emitting diodes and blue-green diode lasers. Mn-doped ZnSe is an excellent quantum dot material. The electronic structures of the sphalerite ZnSe and ZnSe:Mn were calculated using the Vienna ab initio Simulation Package with ultra-soft pseudo potentials and Material Studio. The calculated equilibrium lattice constants agree well with the experimental values. Using the optimized equilibrium lattice constants, the densities of states and energy band structures were further calculated. By analyzing the partial densities of states, the contributions of different electron states in different atoms were estimated. The p states of Zn mostly contribute to the top of the valence band, and the s states of Zn and the s states of Se have major effects on the bottom of the conduction band. The calculated results of ZnSe:Mn show the band gap was changed from 2.48 to 1.1 eV. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.

Lithium-doped hydroxyapatite nano-composites: Synthesis, characterization, gamma attenuation coefficient and dielectric properties

NASA Astrophysics Data System (ADS)

Badran, H.; Yahia, I. S.; Hamdy, Mohamed S.; Awwad, N. S.

2017-01-01

Lithium-hydroxyapatite (0, 1, 5, 10, 20, 30 and 40 wt% Li-HAp) nano-composites were synthesized by sol-gel technique followed by microwave-hydrothermal treatment. The composites were characterized by X-ray diffraction (XRD), Field emission scanning electron microscope (FE-SEM), energy dispersive spectroscopy (EDS), Fourier transform infrared (FTIR) and Raman techniques. Gamma attenuation coefficient and the dielectric properties for all composites were investigated. The crystallinity degree of Li-doped HAp was higher than that of un-doped HAp. Gamma attenuation coefficient values increased from 0.562 cm-1 for 0 wt% Li-HAp to 2.190 cm-1 for 40 wt% Li-HAp. The alternating current conductivity increased with increasing frequency. The concentration of Li affect the values of dielectric constant where Li doped HAp of low dielectric constant can have an advantage for healing in bone fractures. The calcium to phosphorus ratio decreased from 1.43 to 1.37 with the addition of lithium indicating the Ca deficiency in the studied composites. Our findings lead to the conclusion that Li-HAp is a new nano-composite useful for medical applications and could be doped with gamma shield materials.

On the room temperature multiferroic BiFeO3: magnetic, dielectric and thermal properties

NASA Astrophysics Data System (ADS)

Lu, J.; Günther, A.; Schrettle, F.; Mayr, F.; Krohns, S.; Lunkenheimer, P.; Pimenov, A.; Travkin, V. D.; Mukhin, A. A.; Loidl, A.

2010-06-01

Magnetic dc susceptibility between 1.5 and 800 K, ac susceptibility and magnetization, thermodynamic properties, temperature dependence of radio and audio-wave dielectric constants and conductivity, contact-free dielectric constants at mm-wavelengths, as well as ferroelectric polarization are reported for single crystalline BiFeO3. A well developed anomaly in the magnetic susceptibility signals the onset of antiferromagnetic order close to 635 K. Beside this anomaly no further indications of phase or glass transitions are indicated in the magnetic dc and ac susceptibilities down to the lowest temperatures. The heat capacity has been measured from 2 K up to room temperature and significant contributions from magnon excitations have been detected. From the low-temperature heat capacity an anisotropy gap of the magnon modes of the order of 6 meV has been determined. The dielectric constants measured in standard two-point configuration are dominated by Maxwell-Wagner like effects for temperatures T > 300 K and frequencies below 1 MHz. At lower temperatures the temperature dependence of the dielectric constant and loss reveals no anomalies outside the experimental errors, indicating neither phase transitions nor strong spin phonon coupling. The temperature dependence of the dielectric constant was measured contact free at microwave frequencies. At room temperature the dielectric constant has an intrinsic value of 53. The loss is substantial and strongly frequency dependent indicating the predominance of hopping conductivity. Finally, in small thin samples we were able to measure the ferroelectric polarization between 10 and 200 K. The saturation polarization is of the order of 40 μC/cm2, comparable to reports in literature.

Examination of two methods of describing the thermodynamic properties of oxygen near the critical point

NASA Technical Reports Server (NTRS)

Rees, T. H.; Suttles, J. T.

1972-01-01

A computer study was conducted to compare the numerical behavior of two approaches to describing the thermodynamic properties of oxygen near the critical point. Data on the relative differences between values of specific heats at constant pressure (sub p) density, and isotherm and isochor derivatives of the equation of state are presented for selected supercritical pressures at temperatures in the range 100 to 300 K. The results of a more detailed study of the sub p representations afforded by the two methods are also presented.

National Symposium on Polymers in the Service of Man, State-of-the-Art Symposium (16th) held June 9-11, 1980, Carnegie Institution, Washington, DC

DTIC Science & Technology

1980-01-01

aatrlx beadlag it is beneficial to compere the aeasered coaposite properties to theoreticel proper- ties eetlaeted fro» the coastltueat fiber end...v/o ueldlrectlmuei FP/A1 laminate. The calculated constants ere compere « to neaoured values in Table If «ad ere seem to be good agreement. The...Figure 16 comperes the specific unidirectional prop- erties (property/density) with structural metals Including titanium alloy (Ti-6A-4V) and 403

Effect of ripples on the finite temperature elastic properties of hexagonal boron nitride using strain-fluctuation method

NASA Astrophysics Data System (ADS)

Thomas, Siby; Ajith, K. M.; Valsakumar, M. C.

2017-11-01

This work intents to put forth the results of a classical molecular dynamics study to investigate the temperature dependent elastic constants of monolayer hexagonal boron nitride (h-BN) between 100 and 1000 K for the first time using strain fluctuation method. The temperature dependence of out-of-plane fluctuations (ripples) is quantified and is explained using continuum theory of membranes. At low temperatures, negative in-plane thermal expansion is observed and at high temperatures, a transition to positive thermal expansion has been observed due to the presence of thermally excited ripples. The decrease of Young's modulus, bulk modulus, shear modulus and Poisson's ratio with increase in temperature has been analyzed. The thermal rippling in h-BN leads to strong anharmonic behaviour that causes large deviation from the isotropic elasticity. A detailed study shows that the strong thermal rippling in large systems is also responsible for the softening of elastic constants in h-BN. From the determined values of elastic constants and elastic moduli, it has been elucidated that 2D h-BN sheets meet the Born's mechanical stability criterion in the investigated temperature range. The variation of longitudinal and shear velocities with temperature is also calculated from the computed values of elastic constants and elastic moduli.

Estimating Energy Conversion Efficiency of Thermoelectric Materials: Constant Property Versus Average Property Models

NASA Astrophysics Data System (ADS)

Armstrong, Hannah; Boese, Matthew; Carmichael, Cody; Dimich, Hannah; Seay, Dylan; Sheppard, Nathan; Beekman, Matt

2017-01-01

Maximum thermoelectric energy conversion efficiencies are calculated using the conventional "constant property" model and the recently proposed "cumulative/average property" model (Kim et al. in Proc Natl Acad Sci USA 112:8205, 2015) for 18 high-performance thermoelectric materials. We find that the constant property model generally predicts higher energy conversion efficiency for nearly all materials and temperature differences studied. Although significant deviations are observed in some cases, on average the constant property model predicts an efficiency that is a factor of 1.16 larger than that predicted by the average property model, with even lower deviations for temperature differences typical of energy harvesting applications. Based on our analysis, we conclude that the conventional dimensionless figure of merit ZT obtained from the constant property model, while not applicable for some materials with strongly temperature-dependent thermoelectric properties, remains a simple yet useful metric for initial evaluation and/or comparison of thermoelectric materials, provided the ZT at the average temperature of projected operation, not the peak ZT, is used.

Substituent effects and pH profiles for stability constants of arylboronic acid diol esters.

PubMed

Martínez-Aguirre, Mayte A; Villamil-Ramos, Raul; Guerrero-Alvarez, Jorge A; Yatsimirsky, Anatoly K

2013-05-17

Stability constants of boronic acid diol esters in aqueous solution have been determined potentiometrically for a series of meta-, para-substituted phenylboronic acids and diols of variable acidity. The constants β(11-1) for reactions between neutral forms of reactants producing the anionic ester plus proton follow the Hammett equation with ρ depending on pKa of diol and varying from 2.0 for glucose to 1.29 for 4-nitrocatechol. Observed stability constants (K(obs)) measured by UV-vis and fluorometric titrations at variable pH for esters of 4,5-dihydroxy-1,3-benzenedisulfonate (Tiron) generally agree with those expected on the basis of β(11-1) values, but the direct fitting of K(obs) vs pH profiles gives shifted pKa values both for boronic acids and diol as a result of significant interdependence of fitting parameters. The subsituent effects on absorption and fluorescence spectra of Tiron arylboronate esters are characterized. The K(obs) for Tiron determined by (11)B NMR titrations are approximately 1 order of magnitude smaller than those determined by UV-vis titrations under identical conditions. A general equation, which makes possible an estimate of β(11-1) for any pair of boronic acid and diol from their pKa values, is proposed on the basis of established Brönsted-type correlation of Hammett parameters for β(11-1) with acidity of diols. The equation allows one to calculate stability constants expected only on basis of acid-base properties of the components, thus permitting more strict evaluation of contributions of additional factors such as steric or charge effects to the ester stability.

The re-definition of the astronomical unit of length:reasons and consequences

NASA Astrophysics Data System (ADS)

Capitaine, Nicole; Klioner, Sergei; McCarthy, Dennis

2012-08-01

The astronomical unit (au) is a unit of length approximating the Sun - Earth distance that is used mainly to express the scale of the solar system. Its current definition is based on the value of the Gaussian gravitational constant, k. This conveniently provided accurate relative distances (expressed in astronomical units) when absolute distances could not be estimated with high accuracy. The huge improvement achieved in solar system ephemerides during the last decade provides an opportunity to re - consider the definition and status of the au. This issue was discussed recently by Klioner (2008), Capitaine & Guinot (2009) and Capitaine et al. (2011), as well as within the IAU Working Group on "Numerical Standards for Fundamental astronomy". This resulted in a proposed IAU Resolution recommending that the astronomical unit be re - defined as a fixed number of Système International d ’ Unités (SI) metres through a defining constant. For continuity that constant should be the value of the current best estimate in metres as adopted by IAU 2009 Resolution B2 (i.e. 149 597 870 700 m). After reviewing the properties of the IAU 1976 astronomical unit and its status in the IAU 2009 System of Astronomical Constants, we explain the main reasons for a change; we present and discuss the proposed new definition as well as the advantages over the historical definition. One important consequence is that the heliocentric gravitational constant, GM(Sun), would cease to have a fixed value in astronomical units and will have to be determined experimentally. This would be compliant with modern dynamics of the solar system as it would allow

Optical properties of voltage sensitive hemicyanine dyes of variable hydrophobicity confined within surfactant micelles

NASA Astrophysics Data System (ADS)

Naeem, Kashif; Naseem, Bushra; Shah, S. S.; Shah, Syed W. H.

2017-11-01

The optical properties of amphiphilic hemicyanine dyes with variable hydrophobicity, confined within anionic micelles of sodium dodecylbenzenesulfonate (NaDDBS) have been studied by UV-visible absorption spectroscopy. The confinement constant, K conf has been determined for each entrapped dye. The ion-pair formation between dye and surfactant causes a decline in electronic transition energy (ΔE T) when dye alkyl chains are smaller due to stabilization of both the ground and excited state. ΔE T values gradually increase with increase in dye hydrophobicity that hampers the electrostatic interaction with dialkylammonium moiety and consequently excited state stabilization is compromised. The average number of dye molecules trapped in a single micelle was also determined. The negative values of Gibbs free energy indicate that the dye entrapment within micelles is energetically favored. These findings have significance for developing functional materials with peculiar luminescent properties, especially for more effective probing of complex biological systems.

Rigidly rotating zero-angular-momentum observer surfaces in the Kerr spacetime

NASA Astrophysics Data System (ADS)

Frolov, Andrei V.; Frolov, Valeri P.

2014-12-01

A stationary observer in the Kerr spacetime has zero angular momentum if their angular velocity ω has a particular value, which depends on the position of the observer. Worldlines of such zero-angular-momentum observers (ZAMOs) with the same value of the angular velocity ω form a three-dimensional surface, which has the property that the Killing vectors generating time translation and rotation are tangent to it. We call such a surface a rigidly rotating ZAMO surface. This definition allows for a natural generalization to the surfaces inside the black hole, where ZAMO trajectories formally become spacelike. A general property of such a surface is that there exist linear combinations of the Killing vectors with constant coefficients which make them orthogonal on it. In this paper we discuss properties of the rigidly rotating ZAMO surfaces both outside and inside the black hole and the relevance of these objects to a couple of interesting physical problems.

Composition dependence of mechanical property changes in electron irradiated borosilicate glasses

NASA Astrophysics Data System (ADS)

Lv, P.; Chen, L.; Duan, B. H.; Zhang, D. F.; Wang, T. S.

2017-08-01

Mechanical properties evolution of three kinds of ternary Na2O-B2O3-SiO2 (labeled as NBS) glasses induced by 1.2 MeV electrons has been investigated by nano-indentation measurements. The glass samples were prepared with different values of the molar ratio R = [Na2O]/[B2O3] (0.4, 0.75 and 1.34), while the molar ratio K = [SiO2]/[B2O3] was kept constant as 4.04. The results indicated that both the mean hardness and the reduced Young modulus were decreased as a function of electron dose and the decrements are significantly related with the glass compositions. The toughness of all these three NBS glasses was slightly improved due to electron irradiation. The mechanical properties of glass samples with greater R value tend to be less affected under electron irradiation.

Dynamical effects on the core-mantle boundary from depth-dependent thermodynamical properties of the lower mantle

NASA Technical Reports Server (NTRS)

Zhang, Shuxia; Yuen, David A.

1988-01-01

A common assumption in modeling dynamical processes in the lower mantle is that both the thermal expansivity and thermal conductivity are reasonably constant. Recent work from seismic equation of state leads to substantially higher values for the thermal conductivity and much lower thermal expansivity values in the deep mantle. The dynamical consequences of incorporating depth-dependent thermodynamic properties on the thermal-mechanical state of the lower mantle are examined with the spherical-shell mean-field equations. It is found that the thermal structure of the seismically resolved anomalous zone at the base of the mantle is strongly influenced by these variable properties and, in particular, that the convective distortion of the core-mantle boundary (CMB) is reduced with the decreasing thermal expansivity. Such a reduction of the dynamically induced topography from pure thermal convection would suggest that some other dynamical mechanism must be operating at the CMB.

Elastic properties of some transition metal arsenides

NASA Astrophysics Data System (ADS)

Nayak, Vikas; Verma, U. P.; Bisht, P. S.

2018-05-01

The elastic properties of transition metal arsenides (TMAs) have been studied by employing Wien2K package based on density functional theory in the zinc blende (ZB) and rock salt (RS) phase treating valance electron scalar relativistically. Further, we have also treated them non-relativistically to find out the relativistic effect. We have calculated the elastic properties by computing the volume conservative stress tensor for small strains, using the method developed by Charpin. The obtained results are discussed in paper. From the obtained results, it is clear that the values of C11 > C12 and C44 for all the compounds. The values of shear moduli of these compounds are also calculated. The internal parameter for these compounds shows that ZB structures of these compounds have high resistance against bond order. We find that the estimated elastic constants are in good agreement with the available data.

Biochemical thermodynamics: applications of Mathematica.

PubMed

Alberty, Robert A

2006-01-01

The most efficient way to store thermodynamic data on enzyme-catalyzed reactions is to use matrices of species properties. Since equilibrium in enzyme-catalyzed reactions is reached at specified pH values, the thermodynamics of the reactions is discussed in terms of transformed thermodynamic properties. These transformed thermodynamic properties are complicated functions of temperature, pH, and ionic strength that can be calculated from the matrices of species values. The most important of these transformed thermodynamic properties is the standard transformed Gibbs energy of formation of a reactant (sum of species). It is the most important because when this function of temperature, pH, and ionic strength is known, all the other standard transformed properties can be calculated by taking partial derivatives. The species database in this package contains data matrices for 199 reactants. For 94 of these reactants, standard enthalpies of formation of species are known, and so standard transformed Gibbs energies, standard transformed enthalpies, standard transformed entropies, and average numbers of hydrogen atoms can be calculated as functions of temperature, pH, and ionic strength. For reactions between these 94 reactants, the changes in these properties can be calculated over a range of temperatures, pHs, and ionic strengths, and so can apparent equilibrium constants. For the other 105 reactants, only standard transformed Gibbs energies of formation and average numbers of hydrogen atoms at 298.15 K can be calculated. The loading of this package provides functions of pH and ionic strength at 298.15 K for standard transformed Gibbs energies of formation and average numbers of hydrogen atoms for 199 reactants. It also provides functions of temperature, pH, and ionic strength for the standard transformed Gibbs energies of formation, standard transformed enthalpies of formation, standard transformed entropies of formation, and average numbers of hydrogen atoms for 94 reactants. Thus loading this package makes available 774 mathematical functions for these properties. These functions can be added and subtracted to obtain changes in these properties in biochemical reactions and apparent equilibrium constants.

Differences in the Electrophysiological Properties of Mouse Somatosensory Layer 2/3 Neurons In Vivo and Slice Stem from Intrinsic Sources Rather than a Network-Generated High Conductance State

PubMed Central

2018-01-01

Abstract Synaptic activity in vivo can potentially alter the integration properties of neurons. Using recordings in awake mice, we targeted somatosensory layer 2/3 pyramidal neurons and compared neuronal properties with those from slices. Pyramidal cells in vivo had lower resistance and gain values, as well as broader spikes and increased spike frequency adaptation compared to the same cells in slices. Increasing conductance in neurons using dynamic clamp to levels observed in vivo, however, did not lessen the differences between in vivo and slice conditions. Further, local application of tetrodotoxin (TTX) in vivo blocked synaptic-mediated membrane voltage fluctuations but had little impact on pyramidal cell membrane input resistance and time constant values. Differences in electrophysiological properties of layer 2/3 neurons in mouse somatosensory cortex, therefore, stem from intrinsic sources separate from synaptic-mediated membrane voltage fluctuations. PMID:29662946

Tunable microwave absorbing nano-material for X-band applications

NASA Astrophysics Data System (ADS)

Sadiq, Imran; Naseem, Shahzad; Ashiq, Muhammad Naeem; Khan, M. A.; Niaz, Shanawer; Rana, M. U.

2016-03-01

The effect of rare earth elements substitution in Sr1.96RE0.04Co2Fe27.80Mn0.2O46 (RE=Ce, Gd, Nd, La and Sm) X-type hexagonal ferrites prepared by using sol gel autocombustion method was studied. The XRD and FTIR analysis show the single phase of the prepared material. The lattice constants a (Å) and c (Å) varies with the additives. The particle size measured by Scherer formula for all the samples varies in the range of 54-100 nm and confirmed by the TEM analysis. The average grain size measured by SEM analysis lies in the range of 0.672-1.01 μm for all the samples. The Gd-substituted ferrite has higher value of coercivity (526.06 G) among all the samples which could be a good material for longitudinal recording media. The results also indicate that the Gd-substituted sample has maximum reflection loss of -25.2 dB at 11.878 GHz, can exhibit the best microwave absorption properties among all the substituted samples. Furthermore, the minimum value of reflection loss shifts towards the lower and higher frequencies with the substitution of rare earth elements which confirms that the microwave absorption properties can be tuned with the substitution of rare earth elements in pure ferrites. The peak value of attenuation constant at higher frequency agrees well the reflection loss data.

High sensitivity of Indian summer monsoon to Middle East dust absorptive properties.

PubMed

Jin, Qinjian; Yang, Zong-Liang; Wei, Jiangfeng

2016-07-28

The absorptive properties of dust aerosols largely determine the magnitude of their radiative impacts on the climate system. Currently, climate models use globally constant values of dust imaginary refractive index (IRI), a parameter describing the dust absorption efficiency of solar radiation, although it is highly variable. Here we show with model experiments that the dust-induced Indian summer monsoon (ISM) rainfall differences (with dust minus without dust) change from -9% to 23% of long-term climatology as the dust IRI is changed from zero to the highest values used in the current literature. A comparison of the model results with surface observations, satellite retrievals, and reanalysis data sets indicates that the dust IRI values used in most current climate models are too low, tending to significantly underestimate dust radiative impacts on the ISM system. This study highlights the necessity for developing a parameterization of dust IRI for climate studies.

Catalytic hydrodeoxygenation of methyl-substituted phenols: correlations of kinetic parameters with molecular properties.

PubMed

Massoth, F E; Politzer, P; Concha, M C; Murray, J S; Jakowski, J; Simons, Jack

2006-07-27

The hydrodeoxygenation of methyl-substituted phenols was carried out in a flow microreactor at 300 degrees C and 2.85 MPa hydrogen pressure over a sulfided CoMo/Al(2)O(3) catalyst. The primary reaction products were methyl-substituted benzene, cyclohexene, cyclohexane, and H(2)O. Analysis of the results suggests that two independent reaction paths are operative, one leading to aromatics and the other to partially or completely hydrogenated cyclohexanes. The reaction data were analyzed using Langmuir-Hinshelwood kinetics to extract the values of the reactant-to-catalyst adsorption constant and of the rate constants characterizing the two reaction paths. The adsorption constant was found to be the same for both reactions, suggesting that a single catalytic site center is operative in both reactions. Ab initio electronic structure calculations were used to evaluate the electrostatic potentials and valence orbital ionization potentials for all of the substituted phenol reactants. Correlations were observed between (a) the adsorption constant and the two reaction rate constants measured for various methyl-substitutions and (b) certain moments of the electrostatic potentials and certain orbitals' ionization potentials of the isolated phenol molecules. On the basis of these correlations to intrinsic reactant-molecule properties, a reaction mechanism is proposed for each pathway, and it is suggested that the dependencies of adsorption and reaction rates upon methyl-group substitution are a result of the substituents' effects on the electrostatic potential and orbitals rather than geometric (steric) effects.

Decay constants of the charmed tensor mesons at finite temperature

NASA Astrophysics Data System (ADS)

Azizi, K.; Sundu, H.; Türkan, A.; Veliev, E. Veli

2016-01-01

Investigation of the thermal properties of the mesons with higher spin is one of the important problems in the hadron physics. At finite temperature, the Lorentz invariance is broken by the choice of a preferred frame of reference and some new operators appear in the Wilson expansion. Taking into account these additional operators, we calculate the thermal two-point correlation function for D2*(2460 ) and Ds2 *(2573 ) tensor mesons. In order to perform the numerical analysis, we use the fermionic part of the energy density obtained both from lattice QCD and Chiral perturbation theory. We also use the temperature dependent continuum threshold and show that the values of the decay constants decrease considerably near to the critical temperature compared to their values in the vacuum. Our results at zero temperature are in good consistency with predictions of other nonperturbative models.

Study of structural, spectroscopic and dielectric properties of multiferroic cadmium doped Samarium manganite synthesized by solid state reaction method

NASA Astrophysics Data System (ADS)

Gupta, Vandana; Raina, Bindu; Verma, Seema; Bamzai, K. K.

2018-05-01

Samarium manganite doped with cadmium having general formula Sm1-xCdxMnO3 for x = 0.05, 0.15 were synthesized by solid state reaction technique. These compositions were characterized by various techniques like X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR) and dielectric. XRD analysis confirms the single phase formation with pervoskites structure having orthorhombic phase. Densities were determined and compared with the results obtained by Archimedes principle. The scanning electron micrograph shows that the particle size distribution is almost homogeneous and spherical in shape. FTIR analysis confirms the presence of various atomic bonds within a molecule. A very large value of dielectric constant was observed at low frequencies due to the presence of grains and interfaces. The dielectric constant value decreases with increase in cadmium doping at samarium site.

Investigation of Thermophysical Properties of Thermal Degraded Biodiesels

NASA Astrophysics Data System (ADS)

Regatieri, H. R.; Savi, E. L.; Lukasievicz, G. V. B.; Sehn, E.; Herculano, L. S.; Astrath, N. G. C.; Malacarne, L. C.

2018-06-01

Biofuels are an alternative to fossil fuels and can be made from many different raw materials. The use of distinct catalyst and production processes, feedstocks, and types of alcohol results in biofuels with different physical and chemical properties. Even though these diverse options for biodiesel production are considered advantageous, they may pose a setback when quality specifications are considered, since different properties are subject to different reactions during usage, storage and handling. In this work, we present a systematic characterization of biodiesels to investigate how accelerated thermal degradation affects fuel properties. Two different types of biodiesel, commercially obtained from distinct feedstocks, were tested. The thermal degradation process was performed by maintaining the temperature of the sample at 140°C under constant air flux for different times: 0 h, 3 h, 6 h, 9 h, 12 h, 24 h and 36 h. Properties such as density, viscosity, activation energy, volumetric thermal expansion coefficient, gross caloric value, acid value, infrared absorption, and temperature coefficient of the refractive index were used to study the thermal degradation of the biodiesel samples. The results show a significant difference in fuel properties before and after the thermal degradation process suggesting the formation of undesirable compounds. All the properties mentioned above were found to be useful to determine whether a biodiesel sample underwent thermal degradation. Moreover, viscosity and acid value were found to be the most sensitive characteristics to detect the thermal degradation process.

Electric dipole moment of diatomic molecules by configuration interaction. V - Two states of /2/Sigma/+/ symmetry in CN.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

Previous accurate dipole moment calculation techniques are modified to be applicable to higher excited states of symmetry. The self-consistent fields and configuration interactions are calculated for the X(2)Sigma(+) and B(2)Sigma(+) states of CN. Spin hyperfine constants and spin density at the nucleus are considered in the context of one-electron operator properties. The values of the self-consistent field and configuration interaction for the spin density are compared with experimental values for several diatomic molecules.

Numerical modeling of coronal mass ejections based on various pre-event model atmospheres

NASA Technical Reports Server (NTRS)

Suess, S. T.; Wang, A. H.; Wu, S. T.; Poletto, G.

1994-01-01

We examine how the initial state (pre-event corona) affects the numerical MHD simulation for a coronal mass ejection (CME). Earlier simulations based on a pre-event corona with a homogeneous density and temperature distribution at lower boundary (i.e. solar surface) have been used to analyze the role of streamer properties in determining the characteristics of loop-like transients. The present paper extends these studies to show how a broader class of global coronal properties leads not only to different types of CME's, but also modifies the adjacent quiet corona and/or coronal holes. We consider four pre-event coronal cases: (1) Constant boundary conditions and a polytropic gas with gamma = 1.05; (2) Non-constant (latitude dependent) boundary conditions and a polytropic gas with gamma = 1.05; (3) Constant boundary conditions with a volumetric energy source and gamma = 1.67; (4) Non-constant (latitude dependent) boundary conditions with a volumetric energy source and gamma = 1.67. In all models, the pre-event magnetic fields separate the corona into closed field regions (streamers) and open field regions. The CME's initiation is simulated by introducing at the base of the corona, within the streamer region, a standard pressure pulse and velocity change. Boundary values are determined using MHD characteristic theory. The simulations show how different CME's, including loop-like transients, clouds, and bright rays, might occur. There are significant new features in comparison to published results. We conclude that the pre-event corona is a crucial factor in dictating CME's properties.

Numerical Modeling of Coronal Mass Ejections Based on Various Pre-event Model Atmospheres

NASA Technical Reports Server (NTRS)

Wang, A. H.; Wu, S. T.; Suess, S. T.; Poletto, G.

1995-01-01

We examine how the initial state (pre-event corona) affects the numerical MHD simulation for a coronal mass ejection (CME). Earlier simulations based on a pre-event corona with a homogeneous density and temperature distribution, at the lower boundary (i.e., solar surface) have been used to analyze the role of streamer properties in determining the characteristics of loop-like transients. The present paper extends these studies to show how a broader class of global coronal properties leads not only to different types of CME's, but also modifies the adjacent quiet corona and/or coronal holes. We consider four pre-event coronal cases: (1) constant boundary conditions and a polytropic gas with gamma = 1.05; (2) non-constant (latitude dependent) boundary conditions and a polytropic gas with gamma = 1.05; (3) constant boundary conditions with a volumetric energy source and gamma = 1.67; (4) non-constant (latitude dependent) boundary conditions with a volumetric energy source and gamma = 1.67. In all models, the pre-event magnetic fields separate the corona into closed field regions (streamers) and open field regions. The CME's initiation is simulated by introducing at the base of the corona, within the streamer region, a standard pressure pulse and velocity change. Boundary values are determined using magnetohydrodynamic (MHD) characteristic theory. The simulations show how different CME's, including loop-like transients, clouds and bright rays, might occur. There are significant new features in comparison to published results. We conclude that the pre-event corona is a crucial factor in dictating CME's properties.

Solvent dynamical control of ultrafast ground state electron transfer: implications for Class II-III mixed valency.

PubMed

Lear, Benjamin J; Glover, Starla D; Salsman, J Catherine; Londergan, Casey H; Kubiak, Clifford P

2007-10-24

We relate the solvent and temperature dependence of the rates of intramolecular electron transfer (ET) of mixed valence complexes of the type {[Ru3O(OAc)6(CO)(L)]2-BL}-1, where L = pyridyl ligand and BL = pyrazine. Complexes were reduced chemically or electrochemically to obtain the mixed valence anions in seven solvents: acetonitrile, methylene chloride, dimethylformamide, tetrahydrofuran, dimethylsulfoxide, chloroform, and hexamethylphosphoramide. Rate constants for intramolecular ET were estimated by simulating the observed degree of nu(CO) IR band shape coalescence in the mixed valence state. Correlations between rate constants for ET and solvent properties including static dielectric constant, optical dielectric constant, the quantity 1/epsilonop - 1/epsilonS, microscopic solvent polarity, viscosity, cardinal rotational moments of inertia, and solvent relaxation times were examined. In the temperature study, the complexes displayed a sharp increase in the ket as the freezing points of the solvents methylene chloride and acetonitrile were approached. The solvent phase transition causes a localized-to-delocalized transition in the mixed valence ions and an acceleration in the rate of ET. This is explained in terms of decoupling the slower solvent motions involved in the frequency factor nuN which increases the value of nuN. The observed solvent and temperature dependence of the ket for these complexes is used in order to formulate a new definition for Robin-Day class II-III mixed valence compounds. Specifically, it is proposed that class II-III compounds are those for which thermodynamic properties of the solvent exert no control over ket, but the dynamic properties of the solvent still influence ket.

Changes of Photochemical Properties of Dissolved Organic Matter During a Hydrological Year

NASA Astrophysics Data System (ADS)

Porcal, P.; Dillon, P. J.

2009-05-01

The fate of dissolved organic matter (DOM) in lakes and streams is significantly affected by photochemical transformation of DOM. A series of laboratory photochemical experiments has been conducted to describe long term changes in photochemical properties of DOM. The stream samples used in this study originated from three different watersheds in Dorset area (Ontario, Canada), the first watershed has predominantly coniferous cove, the second one is dominated by maple and birch, and a large wetland dominates to the third one. The first order kinetic constant rate was used as a suitable characteristic of photochemical properties of DOM. The higher rates were observed in samples from watershed dominated by coniferous forest while the lower rates were determined in deciduous forest. Kinetic rates from all three watersheds showed sinusoidal pattern during the hydrological year. The rates increased steadily during autumn and winter and decreased during spring and summer. The highest values were observed during the spring melt events when the fresh DOM was flushed out from terrestrial sources. The minimum rate constants were in summer when the discharge was lower. The photochemical properties of DOM changes during the hydrological year and correspond to the seasonal cycles of terrestrial organic matter.

Effects of TiO2 addition on microwave dielectric properties of Li2MgSiO4 ceramics

NASA Astrophysics Data System (ADS)

Rose, Aleena; Masin, B.; Sreemoolanadhan, H.; Ashok, K.; Vijayakumar, T.

2018-03-01

Silicates have been widely studied for substrate applications in microwave integrated circuits owing to their low dielectric constant and low tangent loss values. Li2MgSiO4 (LMS) ceramics are synthesized through solid-state reaction route using TiO2 as an additive to the pure ceramics. Variations in dielectric properties of LMS upon TiO2 addition in different weight percentages (0.5, 1.5, 2) are studied by keeping the sintering parameters constant. Crystalline structure, phase composition, and microstructure of LMS and LMS-TiO2 ceramics were studied using x-ray diffraction spectrometer and High Resolution Scanning electron microscope. Density was measured through Archimedes method and the microwave dielectric properties were examined by Cavity perturbation technique. LMS achieved relative permittivity (ε r) of 5.73 and dielectric loss (tan δ) of 5.897 × 10‑4 at 8 GHz. In LMS-TiO2 ceramics, 0.5 wt% TiO2 added LMS showed comparatively better dielectric properties than other weight percentages where ε r = 5.67, tan δ = 7.737 × 10‑4 at 8 GHz.

Brillouin light scattering studies on the mechanical properties of ultrathin, porous low-K dielectric films

NASA Astrophysics Data System (ADS)

Zhou, Wei; Sooryakumar, R.; King, Sean

2010-03-01

Low K dielectrics have predominantly replaced silicon dioxide as the interlayer dielectric material for interconnects in state of the art integrated circuits. To further reduce interconnect resistance-capacitance (RC) delays, additional reductions in the K for these low-K materials is being pursued by the introduction of controlled levels of porosity. The main challenge for porous low-K dielectrics is the substantial reduction in mechanical properties that is accompanied by the increased pore volume content needed to reduce K. We report on the application of the nondestructive Brillouin light scattering technique to monitor and characterize the mechanical properties of these porous films at thicknesses well below 200 nm that are pertinent to present applications. Observation of longitudinal and transverse standing wave acoustic resonances and the dispersion that accompany their transformation into traveling waves with finite in-plane wave vectors provides for the principal elastic constants that completely characterize the mechanical properties of these porous films. The mode amplitudes of the standing waves, their variation within the film, and the calculated Brillouin intensities account for most aspects of the spectra. The resulting elastic constants are compared with corresponding values obtained from other experimental techniques.

Recommended Values of the Fundamental Physical Constants: A Status Report

PubMed Central

Taylor, Barry N.; Cohen, E. Richard

1990-01-01

We summarize the principal advances made in the fundamental physical constants field since the completion of the 1986 CODATA least-squares adjustment of the constants and discuss their implications for both the 1986 set of recommended values and the next least-squares adjustment. In general, the new results lead to values of the constants with uncertainties 5 to 7 times smaller than the uncertainties assigned the 1986 values. However, the changes in the values themselves are less than twice the 1986 assigned one-standard-deviation uncertainties and thus are not highly significant. Although much new data has become available since 1986, three new results dominate the analysis: a value of the Planck constant obtained from a realization of the watt; a value of the fine-structure constant obtained from the magnetic moment anomaly of the electron; and a value of the molar gas constant obtained from the speed of sound in argon. Because of their dominant role in determining the values and uncertainties of many of the constants, it is highly desirable that additional results of comparable uncertainty that corroborate these three data items be obtained before the next adjustment is carried out. Until then, the 1986 CODATA set of recommended values will remain the set of choice. PMID:28179787

Computer programs for thermodynamic and transport properties of hydrogen (tabcode-II)

NASA Technical Reports Server (NTRS)

Roder, H. M.; Mccarty, R. D.; Hall, W. J.

1972-01-01

The thermodynamic and transport properties of para and equilibrium hydrogen have been programmed into a series of computer routines. Input variables are the pair's pressure-temperature and pressure-enthalpy. The programs cover the range from 1 to 5000 psia with temperatures from the triple point to 6000 R or enthalpies from minus 130 BTU/lb to 25,000 BTU/lb. Output variables are enthalpy or temperature, density, entropy, thermal conductivity, viscosity, at constant volume, the heat capacity ratio, and a heat transfer parameter. Property values on the liquid and vapor boundaries are conveniently obtained through two small routines. The programs achieve high speed by using linear interpolation in a grid of precomputed points which define the surface of the property returned.

Quality properties and adsorption behavior of freeze-dried beef meat from the Biceps femoris and Semimembranosus muscles.

PubMed

Aykın, Elif; Erbaş, Mustafa

2016-11-01

The aim of this research was to determine the quality properties and adsorption behavior of freeze-dried beef meat from the Biceps femoris and Semimembranosus muscles. Most quality properties of both muscles were similar apart from total fat content. Freeze-dried meat pieces were kept in ten different equilibrium levels of relative humidity (2.0-97.3%) at 5, 15, 25 and 30°C. The experimental data were evaluated using BET (Brunauer-Emmett-Teller) and GAB (Guggenheim, Anderson and deBoer) models. The equilibrium moisture contents of freeze-dried Biceps femoris were lower than those of Semimembranosus at all water activities and temperature. The constants m0 and C of BET and GAB equations were determined to be between 6.27 and 8.07g/100g dry matter and 9.32-13.73, respectively. Constant k was about 0.90 at all temperatures, and the GAB equation exhibited a better fit to the experimental data of both muscles as a result of all %E values being approximately equal to 10%. Copyright © 2016 Elsevier Ltd. All rights reserved.

Energy transfer mechanism and optoelectronic properties of (PFO/TiO2)/Fluorol 7GA nanocomposite thin films

NASA Astrophysics Data System (ADS)

Al-Asbahi, Bandar Ali

2017-10-01

Energy transfer between poly (9,9'-di-n-octylfluorenyl-2,7-diyl) (PFO) as a donor in presence of TiO2 nanoparticles (NPs) and Fluorol 7GA as an acceptor with different weight ratios has been investigated by steady-state emission measurements. Based on the absorption and fluorescence measurements, the energy transfer properties, such as quenching rate constant (kSV), energy transfer rate constant (kET), quantum yield (ϕDA), and lifetime (τDA), of the donor in the presence of the acceptor, energy transfer probability (PDA), energy transfer efficiency (η), energy transfer time (τET), and critical distance of the energy transfer (Ro) were calculated. Förster-type energy transfer between the excited donor and ground-state acceptor molecules was the dominant mechanism responsible for the energy transfer as evidenced by large values of kSV, kET, and Ro. Moreover, these composite materials were employed as an emissive layer in organic light-emitting diodes (OLEDs). Additionally, the optoelectronic properties of OLEDs were investigated in terms of current density-voltage characteristics and electroluminescence spectra.

Monte Carlo modeling the phase diagram of magnets with the Dzyaloshinskii - Moriya interaction

NASA Astrophysics Data System (ADS)

Belemuk, A. M.; Stishov, S. M.

2017-11-01

We use classical Monte Carlo calculations to model the high-pressure behavior of the phase transition in the helical magnets. We vary values of the exchange interaction constant J and the Dzyaloshinskii-Moriya interaction constant D, which is equivalent to changing spin-spin distances, as occurs in real systems under pressure. The system under study is self-similar at D / J = constant , and its properties are defined by the single variable J / T , where T is temperature. The existence of the first order phase transition critically depends on the ratio D / J . A variation of J strongly affects the phase transition temperature and width of the fluctuation region (the ;hump;) as follows from the system self-similarity. The high-pressure behavior of the spin system depends on the evolution of the interaction constants J and D on compression. Our calculations are relevant to the high pressure phase diagrams of helical magnets MnSi and Cu2OSeO3.

The optical, vibrational, structural and elasto-optic properties of Zn{sub 0.25}Cd{sub 0.75}S{sub y}Se{sub 1-y} quaternary alloys

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

Paliwal, U.; Swarkar, C. B., E-mail: chandrabhanuswarnkar@gmail.com; Sharma, M. D.

2016-05-06

The optical, vibrational, structural and elasto-optic properties of quaternary II-VI alloys Zn{sub 0.25}Cd{sub 0.75}S{sub 0.25}Se{sub 0.75}, Zn{sub 0.25}Cd{sub 0.75}S{sub 0.50}Se{sub 0.50} and Zn{sub 0.25}Cd{sub 0.75}S{sub 0.75}Se{sub 0.25} are presented. Within the empirical pseudopotential method (EPM) the disorder effects are modeled via modified virtual crystal approximation (MVCA). The computed bandgaps and the refined form factors are utilized to evaluate optical, vibrational, structural and elasto-optic properties. The refractive index (n), static (ε{sub 0}) and high frequency dielectric (ε{sub ∞}) constants are calculated to reveal optical behavior of alloys. The longitudinal ω{sub LO}(0) and transverse ω{sub TO}(0) optical frequencies are obtained to seemore » vibrational characteristics. Moreover, the elastic constants (c{sub ij}) and bulk moduli (B) are computed by combining the EPM with Harrison bond orbital model. The elasto-optic nature of alloys is examined by computing the photo-elastic constants. These values are significant with regard to the opto-electronic applications especially when no experimental data are available on this system.« less

Room temperature magnetic and dielectric properties of cobalt doped CaCu3Ti4O12 ceramics

NASA Astrophysics Data System (ADS)

Mu, Chunhong; Song, Yuanqiang; Wang, Haibin; Wang, Xiaoning

2015-05-01

CaCu3Ti4-xCoxO12 (x = 0, 0.2, 0.4) ceramics were prepared by a conventional solid state reaction, and the effects of cobalt doping on the room temperature magnetic and dielectric properties were investigated. Both X-ray diffraction and energy dispersive X-ray spectroscopy confirmed the presence of Cu and Co rich phase at grain boundaries of Co-doped ceramics. Scanning electron microscopy micrographs of Co-doped samples showed a striking change from regular polyhedral particle type in pure CaCu3Ti4O12 (CCTO) to sheet-like grains with certain growth orientation. Undoped CaCu3Ti4O12 is well known for its colossal dielectric constant in a broad temperature and frequency range. The dielectric constant value was slightly changed by 5 at. % and 10 at. % Co doping, whereas the second relaxation process was clearly separated in low frequency region at room temperature. A multirelaxation mechanism was proposed to be the origin of the colossal dielectric constant. In addition, the permeability spectra measurements indicated Co-doped CCTO with good magnetic properties, showing the initial permeability (μ') as high as 5.5 and low magnetic loss (μ″ < 0.2) below 3 MHz. And the interesting ferromagnetic superexchange coupling in Co-doped CaCu3Ti4O12 was discussed.

Deduced elasticity of sp3-bonded amorphous diamond

NASA Astrophysics Data System (ADS)

Ballato, J.; Ballato, A.

2017-11-01

Amorphous diamond was recently synthesized using high temperature and pressure techniques [Z. Zeng, L. Yang, Q. Zeng, H. Lou, H. Sheng, J. Wen, D. J. Miller, Y. Meng, W. Yang, W. L. Mao, and H. K. Mao, Nat. Commun. 8, 322 (2017)]. Here, selected physical properties of this new phase of carbon are deduced using an extension of the Voigt-Reuss-Hill (VRHx) methodology whereby single crystal values are averaged over all orientations to yield values for the amorphous analog. Specifically, the elastic constants were deduced to be c11 = 1156.5 GPa, c12 = 87.6 GPa, and c44 = 534.5 GPa, whereas the Young's modulus, bulk modulus, and Poisson's ratio were also estimated to be 1144.2 GPa, 443.9 GPa, and 0.0704, respectively. These numbers are compared with experimental and theoretical literature values for other allotropic forms, specifically, Lonsdaleite, and two forms each of graphite and amorphous carbon. It is unknown at this time how the high temperature and pressure synthesis approach employed influences the structure, hence properties, of amorphous diamond at room temperature. However, the values provided herein constitute a baseline against which future structure/property/processing analyses can be compared.

Optical and structural properties of amorphous Se x Te100- x aligned nanorods

NASA Astrophysics Data System (ADS)

Al-Agel, Faisal A.

2013-12-01

In the present work, we report studies on optical and structural phenomenon in as-deposited thin films composed of aligned nanorods of amorphous Se x Te100- x ( x = 3, 6, 9, and 12). In structural studies, field emission scanning electron microscopic (FESEM) images suggest that these thin films contain high yield of aligned nanorods. These nanorods show a completely amorphous nature, which is verified by X-ray diffraction patterns of these thin films. Optical studies include the measurement of spectral dependence of absorption, reflection, and transmission of these thin films, respectively. On the basis of optical absorption data, a direct optical band gap is observed. This observation of a direct optical band gap in these nanorods is interesting as chalcogenides normally show an indirect band gap, and due to this reason, these materials could not become very popular for semiconducting devices. Therefore, this is an important report and will open up new directions for the application of these materials in semiconducting devices. The value of this optical band gap is found to decrease with the increase in selenium (Se) concentration. The reflection and absorption data are employed to estimate the values of optical constants (extinction coefficient ( k) and refractive index ( n)). From the spectral dependence of these optical constants, it is found that the values of refractive index ( n) increase, whereas the values of extinction coefficient ( k) decrease with the increase in photon energy. The real and imaginary parts of dielectric constants calculated with the values of extinction coefficient ( k) and refractive index ( n), are found to vary with photon energy and dopant concentration.

Improved Dielectric Properties via Mechano-Chemical Activation in Ba0.80Pb0.20TiO3 Ceramics

NASA Astrophysics Data System (ADS)

Kumar, Parveen; Rani, Renu; Singh, Sangeeta; Juneja, J. K.; Prakash, Chandra; Raina, K. K.

2011-12-01

The present report is about the preparation and dielectric properties of commonly used Ba0.80Pb0.20TiO3 (BPT) ferroelectric ceramic via Mechano-Chemical Activation (MCA). Results were compared by the BPT sample prepared by conventional solid state method. The BPT sample prepared via MCA technique was found to have decreased tetragonality, dielectric constant value (ɛRT = 450 and ɛmax = 6170) approximately double the value for sample prepared by conventional method (ɛRT = 260 and ɛmax = 3275). Also, the sample prepared by MCA was found to be less frequency dependent. Thus, the BPT sample prepared via MCA is more suitable for capacitor applications requiring lesser frequency dependency than the conventionally prepared BPT sample.

Universal time-dependent dispersion properties for diffusion in a one-dimensional critically tilted potential

NASA Astrophysics Data System (ADS)

Guérin, T.; Dean, D. S.

2017-01-01

We consider the time-dependent dispersion properties of overdamped tracer particles diffusing in a one-dimensional periodic potential under the influence of an additional constant tilting force F . The system is studied in the region where the force is close to the critical value Fc at which the barriers separating neighboring potential wells disappear. We show that, when F crosses the critical value, the shape of the mean-square displacement (MSD) curves is strongly modified. We identify a diffusive regime at intermediate-time scales with an effective diffusion coefficient which is much larger than the late-time diffusion coefficient for F >Fc , whereas for F

Process feasibility study in support of silicon material task 1

NASA Technical Reports Server (NTRS)

Li, K. Y.; Hansen, K. C.; Yaws, C. L.

1978-01-01

Process system properties are analyzed for materials involved in the alternate processes under consideration for solar cell grade silicon. The following property data are reported for trichlorosilane: critical constants, vapor pressure, heat of vaporization, gas heat capacity, liquid heat capacity, density, surface tension, viscosity, thermal conductivity, heat of formation, and Gibb's free energy of formation. Work continued on the measurement of gas viscosity values of silicon source materials. Gas phase viscosity values for silicon tetrafluoride between 40 C and 200 C were experimentally determined. Major efforts were expended on completion of the preliminary economic analysis of the silane process. Cost, sensitivity and profitability analysis results are presented based on a preliminary process design of a plant to produce 1,000 metric tons/year of silicon by the revised process.

The CODATA 2017 values of h, e, k, and N A for the revision of the SI

NASA Astrophysics Data System (ADS)

Newell, D. B.; Cabiati, F.; Fischer, J.; Fujii, K.; Karshenboim, S. G.; Margolis, H. S.; de Mirandés, E.; Mohr, P. J.; Nez, F.; Pachucki, K.; Quinn, T. J.; Taylor, B. N.; Wang, M.; Wood, B. M.; Zhang, Z.

2018-04-01

Sufficient progress towards redefining the International System of Units (SI) in terms of exact values of fundamental constants has been achieved. Exact values of the Planck constant h, elementary charge e, Boltzmann constant k, and Avogadro constant N A from the CODATA 2017 Special Adjustment of the Fundamental Constants are presented here. These values are recommended to the 26th General Conference on Weights and Measures to form the foundation of the revised SI.

Semi-empirical proton binding constants for natural organic matter

NASA Astrophysics Data System (ADS)

Matynia, Anthony; Lenoir, Thomas; Causse, Benjamin; Spadini, Lorenzo; Jacquet, Thierry; Manceau, Alain

2010-03-01

Average proton binding constants ( KH,i) for structure models of humic (HA) and fulvic (FA) acids were estimated semi-empirically by breaking down the macromolecules into reactive structural units (RSUs), and calculating KH,i values of the RSUs using linear free energy relationships (LFER) of Hammett. Predicted log KH,COOH and log KH,Ph-OH are 3.73 ± 0.13 and 9.83 ± 0.23 for HA, and 3.80 ± 0.20 and 9.87 ± 0.31 for FA. The predicted constants for phenolic-type sites (Ph-OH) are generally higher than those derived from potentiometric titrations, but the difference may not be significant in view of the considerable uncertainty of the acidity constants determined from acid-base measurements at high pH. The predicted constants for carboxylic-type sites agree well with titration data analyzed with Model VI (4.10 ± 0.16 for HA, 3.20 ± 0.13 for FA; Tipping, 1998), the Impermeable Sphere model (3.50-4.50 for HA; Avena et al., 1999), and the Stockholm Humic Model (4.10 ± 0.20 for HA, 3.50 ± 0.40 for FA; Gustafsson, 2001), but differ by about one log unit from those obtained by Milne et al. (2001) with the NICA-Donnan model (3.09 ± 0.51 for HA, 2.65 ± 0.43 for FA), and used to derive recommended generic values. To clarify this ambiguity, 10 high-quality titration data from Milne et al. (2001) were re-analyzed with the new predicted equilibrium constants. The data are described equally well with the previous and new sets of values ( R2 ⩾ 0.98), not necessarily because the NICA-Donnan model is overparametrized, but because titration lacks the sensitivity needed to quantify the full binding properties of humic substances. Correlations between NICA-Donnan parameters are discussed, but general progress is impeded by the unknown number of independent parameters that can be varied during regression of a model fit to titration data. The high consistency between predicted and experimental KH,COOH values, excluding those of Milne et al. (2001), gives faith in the proposed semi-empirical structural approach, and its usefulness to assess the plausibility of proton stability constants derived from simulations of titration data.

Correlation between physical properties and ultrasonic relaxation parameters in transition metal tellurite glasses

NASA Astrophysics Data System (ADS)

Abd El-Moneim, A.

2003-07-01

The correlation between activation energy of ultrasonic relaxation process through the temperature range from 140 to 300 K and some physical properties has been investigated in pure TeO 2 and transition metal TeO 2-V 2O 5 and TeO 2-MoO 3 glasses according to Bridge and Patel's theory. The oxygen density (loss centers), number of two-well systems, hopping distance and mechanical relaxation time have been calculated in these glasses from the data of density, bulk modulus and stretching force constant of the glass. It has been found that the acoustic activation energy increased linearly with both the oxygen density and the number of two-well systems. The correlation between the acoustic activation energy and bulk modulus was achieved through the stretching force constant of the network and other structural parameters. Moreover, the experimental values of activation energy (V) agree well with those calculated from an empirical equation presented in this study in the form V=2.9×10 -7 F( F/ K) 3.37, where F is the stretching force constant of the glass and K is the experimental bulk modulus.

Modeling solubility, acid-base properties and activity coefficients of amoxicillin, ampicillin and (+)6-aminopenicillanic acid, in NaCl(aq) at different ionic strengths and temperatures.

PubMed

Crea, Francesco; Cucinotta, Daniela; De Stefano, Concetta; Milea, Demetrio; Sammartano, Silvio; Vianelli, Giuseppina

2012-11-20

The total solubility of three penicillin derivatives was determined, in pure water and NaCl aqueous solutions at different salt concentrations (from ∼0.15 to 1.0 mol L(-1) for ampicillin and amoxicillin, and from ∼0.05 to 2.0 mol L(-1) for (+)6-aminopenicillanic acid), using the shake-flask method for generating the saturated solutions, followed by potentiometric analysis. The knowledge of the pH of solubilization and of the protonation constants determined in the same experimental conditions, allowed us to calculate, by means of the mass balance equations, the solubility of the neutral species at different ionic strength values, to model its dependence on the salt concentration and to determine the corresponding values at infinite dilution. The salting parameter and the activity coefficients of the neutral species were calculated by the Setschenow equation. The protonation constants of ampicillin and amoxicillin, determined at different temperatures (from T=288.15 to 318.15K), from potentiometric and spectrophotometric measurements, were used to calculate, by means of the Van't Hoff equation, the temperature coefficients at different ionic strength values and the corresponding protonation entropies. The protonation enthalpies of the (+)6-aminopenicillanic acid were determined by isoperibol calorimetric titrations at T=298.15K and up to I=2.0 mol L(-1). The dependence of the protonation constants on ionic strength was modeled by means of the Debye-Hückel and SIT (Specific ion Interaction Theory) approaches, and the specific interaction parameters of the ionic species were determined. The hydrolysis of the β-lactam ring was studied by spectrophotometric and H NMR investigations as a function of pH, ionic strength and time. Potentiometric measurements carried out on the hydrolyzed (+)6-aminopenicillanic acid allowed us to highlight that the opened and the closed β-lactam forms of the (+)6-aminopenicillanic acid have quite different acid-base properties. An analysis of literature solubility, protonation constants, enthalpies and activity coefficients is reported too. Copyright © 2012 Elsevier B.V. All rights reserved.

When Density Functional Approximations Meet Iron Oxides.

PubMed

Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

2016-10-11

Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe 2 O 3 , Fe 3 O 4 , and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.

Hadron mass and decays constant predictions of the valence approximation to lattice QCD

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

Weingarten, D.

1993-05-01

A key goal of the lattice formulation of QCD is to reproduce the masses and decay constants of the low-lying baryons and mesons. Lattice QCD mass and decay constant predictions for the real world are supposed to be obtained from masses and decay constants calculated with finite lattice spacing and finite lattice volume by taking the limits of zero spacing and infinite volume. In addition, since the algorithms used for hadron mass and decay constant calculations become progressively slower for small quark masses, results are presently found with quark masses much larger than the expected values of the up andmore » down quark masses. Predictions for the properties of hadrons containing up and down quarks then require a further extrapolation to small quark masses. The author reports here mass and decay constant predictions combining all three extrapolations for Wilson quarks in the valence (quenched) approximation. This approximation may be viewed as replacing the momentum and frequency dependent color dielectric constant arising from quark-antiquark vacuum polarization with its zero-momentum, zero-frequency limit. These calculations used approximately one year of machine time on the GF11 parallel computer running at a sustained rate of between 5 and 7 Gflops.« less

Structural and electromagnetic characterization of Co-Mn doped Ni-Sn ferrites fabricated via micro-emulsion route

NASA Astrophysics Data System (ADS)

Ali, Rajjab; Azhar Khan, Muhammad; Manzoor, Alina; Shahid, Muhammad; Farooq Warsi, Muhammad

2017-11-01

Ni0.5Sn0.5CoxMnxFe2-2xO4 ferrites with x = 0.0-0.8 have been prepared by the micro-emulsion method, using CTAB as a surfactant material. X-ray diffraction (XRD), Fourier transformed infrared spectroscopy (FTIR) and vibrational sample magnetometer (VSM) were used to investigate the effects of Co and Mn substitutions on cationic distribution, crystallite size, lattice constant, spectral, magnetic and dielectric properties. Lattice constant and crystallite size were found to increase from 7.4 to 9.25 Å and from 11.8 to 19.7 nm respectively with increasing substitution of Co and Mn ions. Saturation magnetization (MS) gradually increased from 20.5 to 47.6 emu/g with increase in the value of x. However, Coercivity increased from 152.7 to 462.4 Oe up to x = 0.4 and then it decreased thereafter. The dielectric constant, complex dielectric constant and tan loss (tanδ) were observed to decrease with increase in frequency, depicting the semiconductor behavior of the ferrites. Dc resistivity was observed to decrease considerably upon addition of Co and Mn content. The outcome for the tunable magnetic properties and achieved modification of the synthesized nanocrystallites may be chosen for tremendous applications; such as miniaturized memory devices that are based on the energy storage principles and capacitive components.

Grain size effect on the giant dielectric constant of CaCu3Ti4O12 nanoceramics prepared by mechanosynthesis and spark plasma sintering

NASA Astrophysics Data System (ADS)

Ahmad, Mohamad M.; Yamada, Koji

2014-04-01

In the present work, CaCu3Ti4O12 (CCTO) nanoceramics with different grain sizes were prepared by spark plasma sintering (SPS) at different temperatures (SPS-800, SPS-900, SPS-975, and SPS-1050) of the mechanosynthesized nano-powder. Structural and microstructural properties were studied by XRD and field-emission scanning electron microscope measurements. The grain size of CCTO nanoceramics increases from 80 nm to ˜200 nm for the ceramics sintered at 800 °C and 975 °C, respectively. Further increase of SPS temperature to 1050 °C leads to micro-sized ceramics of 2-3 μm. The electrical and dielectric properties of the investigated ceramics were studied by impedance spectroscopy. Giant dielectric constant was observed in CCTO nanoceramics. The dielectric constant increases with increasing the grain size of the nanoceramics with values of 8.3 × 103, 2.4 × 104, and 3.2 × 104 for SPS-800, SPS-900, and SPS-975, respectively. For the micro-sized SPS-1050 ceramics, the dielectric constant dropped to 2.14 × 104. The dielectric behavior is interpreted within the internal barrier layer capacitance picture due to the electrical inhomogeneity of the ceramics. Besides the resistive grain boundaries that are usually observed in CCTO ceramics, domain boundaries appear as a second source of internal layers in the current nanoceramics.

Porosity, water sorption and solubility of denture base acrylic resins polymerized conventionally or in microwave.

PubMed

Figuerôa, Rosana Marques Silva; Conterno, Bruna; Arrais, César Augusto Galvão; Sugio, Carolina Yoshi Campos; Urban, Vanessa Migliorini; Neppelenbroek, Karin Hermana

2018-01-01

The proper selection of polymerization cycle is important to prevent overheating of the monomer that could cause degradation, porosity and, consequently, deleterious effects on the denture base properties. Objective This study evaluated the porosity, water sorption and solubility of acrylic resins (Vipi Cril-VC and Vipi Wave-VW) after conventional or microwave polymerization cycles. Material and Methods Specimens (n = 10) were made and cured: 1-WB = 65°C during 90 min + boiling during 90 min (VC cycle - control group); 2-M25 = 10 min at 270 W + 5 min at 0 W + 10 min at 360 W (VW cycle); 3-M3 = 3 min at 550 W; and 4-M5 = 5 min at 650 W. Afterward, they were polished and dried in a dessicator until a constant mass was reached. Specimens were then immersed in distilled water at 37°C and weighed regularly until a constant mass was achieved. For porosity, an additional weight was made with the specimen immediately immersed in distilled water. For water sorption and solubility, the specimens were dried again until equilibrium was reached. Data were submitted to 2 way-ANOVA and Tukey HSD (α=0.05). Results Porosity mean values below 1.52% with no significant difference among groups for both materials were observed. Resins showed water sorption and solubility values without a significant difference. However, there was a significant difference among groups for these both properties (P<0.013). The highest sorption (2.43%) and solubility (0.13%) values were obtained for WB and M3, respectively. Conclusions The conventional acrylic resin could be polymerized in a microwave since both the materials showed similar performance in the evaluated properties. Shorter microwave cycles could be used for both the materials without any detectable increase in volume porosity.

Dependence of electrical transport properties of CaO(CaMnO3)m (m = 1, 2, 3, ∞) thermoelectric oxides on lattice periodicity

NASA Astrophysics Data System (ADS)

Baranovskiy, Andrei; Amouyal, Yaron

2017-02-01

The electrical transport properties of CaO(CaMnO3)m (m = 1, 2, 3, ∞) compounds are studied applying the density functional theory (DFT) in terms of band structure at the vicinity of the Fermi level (EF). It is shown that the total density of states (DOS) values at EF increase with increase in the m-values, which implies an increase in the electrical conductivity, σ, with increasing m-values, in full accordance with experimental results. Additionally, the calculated values of the relative slopes of the DOS at EF correlate with the experimentally measured Seebeck coefficients. The electrical conductivity and Seebeck coefficients were calculated in the framework of the Boltzmann transport theory applying the constant relaxation time approximation. By the analysis of experimental and calculated σ(Τ) dependences, the electronic relaxation time and mean free path values were estimated. It is shown that the electrical transport is dominated by electron scattering on the boundaries between perovskite (CaMnO3) and Ca oxide (CaO) layers inside the crystal lattice.

Electrical and magnetic properties of rock and soil

USGS Publications Warehouse

Scott, J.H.

1983-01-01

Field and laboratory measurements have been made to determine the electrical conductivity, dielectric constant, and magnetic permeability of rock and soil in areas of interest in studies of electromagnetic pulse propagation. Conductivity is determined by making field measurements of apparent resisitivity at very low frequencies (0-20 cps), and interpreting the true resistivity of layers at various depths by curve-matching methods. Interpreted resistivity values are converted to corresponding conductivity values which are assumed to be applicable at 10^2 cps, an assumption which is considered valid because the conductivity of rock and soil is nearly constant at frequencies below 10^2 cps. Conductivity is estimated at higher frequencies (up to 10^6 cps) by using statistical correlations of three parameters obtained from laboratory measurements of rock and soil samples: conductivity at 10^2 cps, frequency and conductivity measured over the range 10^2 to 10^6 cps. Conductivity may also be estimated in this frequency range by using field measurements of water content and correlations of laboratory sample measurements of the three parameters: water content, frequency, and conductivity measured over the range 10^2 to 10^6 cps. This method is less accurate because nonrandom variation of ion concentration in natural pore water introduces error. Dielectric constant is estimated in a similar manner from field-derived conductivity values applicable at 10^2 cps and statistical correlations of three parameters obtained from laboratory measurements of samples: conductivity measured at 10^2 cps, frequency, and dielectric constant measured over the frequency range 10^2 to 10^6 cps. Dielectric constant may also be estimated from field measurements of water content and correlations of laboratory sample measurements of the three parameters: water content, frequency, and dielectric constant measured from 10^2 to 10^6 cps, but again, this method is less accurate because of variation of ion concentration of pore water. Special laboratory procedures are used to measure conductivity and dielectric constant of rock and soil samples. Electrode polarization errors are minimized by using an electrode system that is electrochemically reversible-with ions in pore water.

The effect of the London-van der Waals dispersion force on interline heat transfer

NASA Technical Reports Server (NTRS)

Wayner, P. C., Jr.

1978-01-01

A theoretical procedure to determine the heat transfer characteristics of the interline region (junction of liquid-solid-vapor) from the macroscopic optical and thermophysical properties of the system is outlined. The analysis is based on the premise that the interline transport processes are controlled by the London-van der Waals dispersion force between condensed phases (solid and liquid). Numerical values of the dispersion constant are presented. The procedure is used to compare the relative size of the interline heat sink of various systems using a constant heat flux mode. This solution demonstrates the importance of the interline heat flow number, which is evaluated for various systems.

Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions

NASA Astrophysics Data System (ADS)

Engelmann, Yannick; Bogaerts, Annemie; Neyts, Erik C.

2014-09-01

Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.

Heterodimer Autorepression Loop: A Robust and Flexible Pulse-Generating Genetic Module

NASA Astrophysics Data System (ADS)

Lannoo, B.; Carlon, E.; Lefranc, M.

2016-07-01

We investigate the dynamics of the heterodimer autorepression loop (HAL), a small genetic module in which a protein A acts as an autorepressor and binds to a second protein B to form an A B dimer. For suitable values of the rate constants, the HAL produces pulses of A alternating with pulses of B . By means of analytical and numerical calculations, we show that the duration of A pulses is extremely robust against variation of the rate constants while the duration of the B pulses can be flexibly adjusted. The HAL is thus a minimal genetic module generating robust pulses with a tunable duration, an interesting property for cellular signaling.

Organic/Inorganic Nano-hybrids with High Dielectric Constant for Organic Thin Film Transistor Applications

NASA Astrophysics Data System (ADS)

Yu, Yang-Yen; Jiang, Ai-Hua; Lee, Wen-Ya

2016-11-01

The organic material soluble polyimide (PI) and organic-inorganic hybrid PI-barium titanate (BaTiO3) nanoparticle dielectric materials (IBX, where X is the concentration of BaTiO3 nanoparticles in a PI matrix) were successfully synthesized through a sol-gel process. The effects of various BaTiO3 contents on the hybrid film performance and performance optimization were investigated. Furthermore, pentacene-based organic thin film transistors (OTFTs) with PI-BaTiO3/polymethylmethacrylate or cyclic olefin copolymer (COC)-modified gate dielectrics were fabricated and examined. The hybrid materials showed effective dispersion of BaTiO3 nanoparticles in the PI matrix and favorable thermal properties. X-ray diffraction patterns revealed that the BaTiO3 nanoparticles had a perovskite structure. The hybrid films exhibited high formability and planarity. The IBX hybrid dielectric films exhibited tunable insulating properties such as the dielectric constant value and capacitance in ranges of 4.0-8.6 and 9.2-17.5 nF cm-2, respectively. Adding the modified layer caused the decrease of dielectric constant values and capacitances. The modified dielectric layer without cross-linking displayed a hydrophobic surface. The electrical characteristics of the pentacene-based OTFTs were enhanced after the surface modification. The optimal condition for the dielectric layer was 10 wt% hybrid film with the COC-modified layer; moreover, the device exhibited a threshold voltage of 0.12 V, field-effect mobility of 4.32 × 10-1 cm2 V-1 s-1, and on/off current of 8.4 × 107.

Study of physical properties of strontium based alumino-borosilicate glasses

NASA Astrophysics Data System (ADS)

Kaur, Mandeep; Kaur, Gurbinder; Kumar, V.

2018-05-01

In the present study, an attempt has been made to study the influence of CaO/Mgo ratio (R) on different physical properties of (10+x)CaO-(10-x)-MgO-10SrO-10B2O3-20Al2O3-40SiO2 glasses. The novel glass series has been synthesized by melt quenching technique. The parameters like reflection loss and dielectric constant have been determined. Also, molar refraction, molar electronic polarizability and oxygen packing density have been calculated on the basis of measured values of density, molar volume and refractive index of the glasses.

Surface coating influence on elastic properties of spruce wood by means of holographic vibration mode visualization

NASA Astrophysics Data System (ADS)

Bongova, M.; Urgela, Stanislav

1999-07-01

Physicoacoustical properties of wood influenced by surface coating are studied by modal analysis. Resonant spruce plates were coated by stain, nitrocellulose varnish, special violin paint and shellac. The modal testing was performed by electronic speckle pattern interferometry. For this purpose, equipment called VIBROVIZER was used. The collected values of physicoacoustical characteristics (density, Young's modulus, acoustic constant) were compared using the graphic plots of data. The 3D plots help to evaluate wooden plates from a viewpoint of the quality control. This fact offers new opportunity for musical instrument manufacturers.

Hybrid nanomembrane-based capacitors for the determination of the dielectric constant of semiconducting molecular ensembles.

PubMed

Petrini, Paula A; Silva, Ricardo M L; de Oliveira, Rafael F; Merces, Leandro; Bof Bufon, Carlos C

2018-06-29

Considerable advances in the field of molecular electronics have been achieved over the recent years. One persistent challenge, however, is the exploitation of the electronic properties of molecules fully integrated into devices. Typically, the molecular electronic properties are investigated using sophisticated techniques incompatible with a practical device technology, such as the scanning tunneling microscopy. The incorporation of molecular materials in devices is not a trivial task as the typical dimensions of electrical contacts are much larger than the molecular ones. To tackle this issue, we report on hybrid capacitors using mechanically-compliant nanomembranes to encapsulate ultrathin molecular ensembles for the investigation of molecular dielectric properties. As the prototype material, copper (II) phthalocyanine (CuPc) has been chosen as information on its dielectric constant (k CuPc ) at the molecular scale is missing. Here, hybrid nanomembrane-based capacitors containing metallic nanomembranes, insulating Al 2 O 3 layers, and the CuPc molecular ensembles have been fabricated and evaluated. The Al 2 O 3 is used to prevent short circuits through the capacitor plates as the molecular layer is considerably thin (<30 nm). From the electrical measurements of devices with molecular layers of different thicknesses, the CuPc dielectric constant has been reliably determined (k CuPc  = 4.5 ± 0.5). These values suggest a mild contribution of the molecular orientation on the CuPc dielectric properties. The reported nanomembrane-based capacitor is a viable strategy for the dielectric characterization of ultrathin molecular ensembles integrated into a practical, real device technology.

Hybrid nanomembrane-based capacitors for the determination of the dielectric constant of semiconducting molecular ensembles

NASA Astrophysics Data System (ADS)

Petrini, Paula A.; Silva, Ricardo M. L.; de Oliveira, Rafael F.; Merces, Leandro; Bof Bufon, Carlos C.

2018-06-01

Considerable advances in the field of molecular electronics have been achieved over the recent years. One persistent challenge, however, is the exploitation of the electronic properties of molecules fully integrated into devices. Typically, the molecular electronic properties are investigated using sophisticated techniques incompatible with a practical device technology, such as the scanning tunneling microscopy. The incorporation of molecular materials in devices is not a trivial task as the typical dimensions of electrical contacts are much larger than the molecular ones. To tackle this issue, we report on hybrid capacitors using mechanically-compliant nanomembranes to encapsulate ultrathin molecular ensembles for the investigation of molecular dielectric properties. As the prototype material, copper (II) phthalocyanine (CuPc) has been chosen as information on its dielectric constant (k CuPc) at the molecular scale is missing. Here, hybrid nanomembrane-based capacitors containing metallic nanomembranes, insulating Al2O3 layers, and the CuPc molecular ensembles have been fabricated and evaluated. The Al2O3 is used to prevent short circuits through the capacitor plates as the molecular layer is considerably thin (<30 nm). From the electrical measurements of devices with molecular layers of different thicknesses, the CuPc dielectric constant has been reliably determined (k CuPc = 4.5 ± 0.5). These values suggest a mild contribution of the molecular orientation on the CuPc dielectric properties. The reported nanomembrane-based capacitor is a viable strategy for the dielectric characterization of ultrathin molecular ensembles integrated into a practical, real device technology.

Atomistic modeling of high temperature uranium-zirconium alloy structure and thermodynamics

NASA Astrophysics Data System (ADS)

Moore, A. P.; Beeler, B.; Deo, C.; Baskes, M. I.; Okuniewski, M. A.

2015-12-01

A semi-empirical Modified Embedded Atom Method (MEAM) potential is developed for application to the high temperature body-centered-cubic uranium-zirconium alloy (γ-U-Zr) phase and employed with molecular dynamics (MD) simulations to investigate the high temperature thermo-physical properties of U-Zr alloys. Uranium-rich U-Zr alloys (e.g. U-10Zr) have been tested and qualified for use as metallic nuclear fuel in U.S. fast reactors such as the Integral Fast Reactor and the Experimental Breeder Reactors, and are a common sub-system of ternary metallic alloys like U-Pu-Zr and U-Zr-Nb. The potential was constructed to ensure that basic properties (e.g., elastic constants, bulk modulus, and formation energies) were in agreement with first principles calculations and experimental results. After which, slight adjustments were made to the potential to fit the known thermal properties and thermodynamics of the system. The potentials successfully reproduce the experimental melting point, enthalpy of fusion, volume change upon melting, thermal expansion, and the heat capacity of pure U and Zr. Simulations of the U-Zr system are found to be in good agreement with experimental thermal expansion values, Vegard's law for the lattice constants, and the experimental enthalpy of mixing. This is the first simulation to reproduce the experimental thermodynamics of the high temperature γ-U-Zr metallic alloy system. The MEAM potential is then used to explore thermodynamics properties of the high temperature U-Zr system including the constant volume heat capacity, isothermal compressibility, adiabatic index, and the Grüneisen parameters.

Quantifying mechanical properties in a murine fracture healing system using inverse modeling: preliminary work

NASA Astrophysics Data System (ADS)

Miga, Michael I.; Weis, Jared A.; Granero-Molto, Froilan; Spagnoli, Anna

2010-03-01

Understanding bone remodeling and mechanical property characteristics is important for assessing treatments to accelerate healing or in developing diagnostics to evaluate successful return to function. The murine system whereby mid-diaphaseal tibia fractures are imparted on the subject and fracture healing is assessed at different time points and under different therapeutic conditions is a particularly useful model to study. In this work, a novel inverse geometric nonlinear elasticity modeling framework is proposed that can reconstruct multiple mechanical properties from uniaxial testing data. To test this framework, the Lame' constants were reconstructed within the context of a murine cohort (n=6) where there were no differences in treatment post tibia fracture except that half of the mice were allowed to heal 4 days longer (10 day, and 14 day healing time point, respectively). The properties reconstructed were a shear modulus of G=511.2 +/- 295.6 kPa, and 833.3+/- 352.3 kPa for the 10 day, and 14 day time points respectively. The second Lame' constant reconstructed at λ=1002.9 +/-42.9 kPa, and 14893.7 +/- 863.3 kPa for the 10 day, and 14 day time points respectively. An unpaired Student t-test was used to test for statistically significant differences among the groups. While the shear modulus did not meet our criteria for significance, the second Lame' constant did at a value p<0.0001. Traditional metrics that are commonly used within the bone fracture healing research community were not found to be statistically significant.

Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution using Car-Parrinello Molecular Dynamics Free Energy Simulations

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

Odoh, Samuel O.; Bylaska, Eric J.; De Jong, Wibe A.

Car-Parrinello molecular dynamics (CPMD) simulations have been used to examine the hydration structures, coordination energetics and the first hydrolysis constants of Pu3+, Pu4+, PuO2+ and PuO22+ ions in aqueous solution at 300 K. The coordination numbers and structural properties of the first shell of these ions are in good agreement with available experimental estimates. The hexavalent PuO22+ species is coordinated to 5 aquo ligands while the pentavalent PuO2+ complex is coordinated to 4 aquo ligands. The Pu3+ and Pu4+ ions are both coordinated to 8 water molecules. The first hydrolysis constants obtained for Pu3+ and PuO22+ are 6.65 and 5.70more » respectively, all within 0.3 pH units of the experimental values (6.90 and 5.50 respectively). The hydrolysis constant of Pu4+, 0.17, disagrees with the value of -0.60 in the most recent update of the Nuclear Energy Agency Thermochemical Database (NEA-TDB) but supports recent experimental findings. The hydrolysis constant of PuO2+, 9.51, supports the experimental results of Bennett et al. (Radiochim. Act. 1992, 56, 15). A correlation between the pKa of the first hydrolysis reaction and the effective charge of the plutonium center was found.« less

Interplay of electronic, structural and magnetic properties as the driving feature of high-entropy CoCrFeNiPd alloys

NASA Astrophysics Data System (ADS)

Calvo-Dahlborg, M.; Cornide, J.; Tobola, J.; Nguyen-Manh, D.; Wróbel, J. S.; Juraszek, J.; Jouen, S.; Dahlborg, U.

2017-05-01

The structural and magnetic properties of CoCrFe y Ni and CoCrFeNi-Pd x alloys earlier investigated experimentally by x-ray and neutron diffraction techniques and magnetometry have been theoretically reproduced using two complementary approaches for electronic structure calculations, i.e. the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) and implemented in the ab initio framework of density functional theory and the Vienna ab initio simulation package (VASP) for supercell models of high-entropy alloy (HEA) structures. The comparison between experimental results and calculations of the lattice constants by both calculation methods indicate that the structure of CoCrFe y Ni is well described by ordered fcc configurations. The values of local magnetic moments on Fe, Co, Cr, and Ni atoms depend not only on the Pd concentration but on chemical disordering. In the case of the CoCrFeNi-Pd x alloys, the KKR-CPA and the VASP calculations of disordered configurations reproduce the experimental values at 5 K up to equimolar composition and at 300 K above. The experimental values above the equimolar composition at 5 K are not satisfactorily reproduced by any of the calculations. The divergence between the experimental and calculated values is related to the variation of the ferromagnetic to paramagnetic transition temperature as a function of palladium content and to the existence of several phases, FeCoCr-rich above room temperature and FeCrPd-rich below, observed by diffraction and detected by microscopy and atom probe investigations. VASP calculations of a FeCrPd-rich phase effectively reproduced both the lattice constant and magnetization of the alloy above equimolar composition. An important conclusion of this work is that the combined analysis of the electronic, structural, and magnetic properties plays an important role in understanding the complexity of magnetic HEAs.

Studies on the structural, optical and dielectric properties of samarium coordinated with salicylic acid single crystal

NASA Astrophysics Data System (ADS)

Singh, Harjinder; Slathia, Goldy; Gupta, Rashmi; Bamzai, K. K.

2018-04-01

Samarium coordinated with salicylic acid was successfully grown as a single crystal by low temperature solution technique using mixed solvent of methanol and water in equal ratio. Structural characterization was carried out by single crystal X-ray diffraction analysis and it crystallizes in centrosymmetric space group P121/c1. FTIR and UV-Vis-NIR spectroscopy confirmed the compound formation and help to determine the mode of binding of the ligand to the rare earth-metal ion. Dielectric constant and dielectric loss have been measured over the frequency range 100 Hz - 30MHz. The decrease in dielectric constant with increases in frequency is due to the transition from interfacial polarization to dipolar polarization. The small value of dielectric constant at higher frequency ensures that the crystal is good candidate for NLO devices. Dielectric loss represents the resistive nature of the material.

Silver (Ag)-Graphene oxide (GO) - Poly (vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) nanostructured composites with high dielectric constant and low dielectric loss

NASA Astrophysics Data System (ADS)

Moharana, Srikanta; Mahaling, Ram Naresh

2017-07-01

The Silver (Ag)-Graphene oxide (GO)-Poly (vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) composites were prepared by solution casting techniques and their dielectric properties were measured. Field emission scanning electron microscopy (FESEM) and X-ray analysis (XRD) confirmed that Ag layers were formed on the surface of the Graphene oxide sheets and homogeneously dispersed into the PVDF-HFP matrix. The result showed that the incorporation of Ag-GO nanoparticles greatly improved the dielectric constant value nearly about 65 at 100 Hz, which is comparatively much higher than that of pure PVDF-HFP. Furthermore, the dielectric loss of the composite remained at a low level (<0.1 at 100 Hz). A percolation threshold of 1.5 vol% of Ag-GO was calculated and explained accordingly. The composite having high dielectric constant and low dielectric loss might be used as dielectric materials for electronic capacitors.

Experimental determination of exchange constants in antiferromagnetic Mn2Au

NASA Astrophysics Data System (ADS)

Sapozhnik, A. A.; Luo, C.; Ryll, H.; Radu, F.; Jourdan, M.; Zabel, H.; Elmers, Hans-Joachim

2018-05-01

Mn2Au is an important antiferromagnetic (AF) material for spintronics applications. Due to its very high Néel temperature of about 1500 K, some of the basic properties are difficult to explore, such as the AF susceptibility and the exchange constants. Experimental determination of these parameters is further hampered in thin films by the unavoidable presence of uncompensated and quasiloose spins on antisites and at interfaces. Using x-ray magnetic circular dichroism (XMCD), we measured induced perpendicular spin and orbital moments for a Mn2Au (001) film in fields up to ±8 T. By performing these measurements at a low temperature of 7 K and at room temperature (RT), we were able to separate the loose spin contribution from the susceptibility of AF coupled spins. The value of the AF exchange constant obtained with this method for a 10-nm-thick Mn2Au (001) film is (22 ±5 )meV .

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

PubMed Central

Bauer, Brad A.; Patel, Sandeep

2009-01-01

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of Tc=623 K, ρc=0.351 g∕cm3, and Pc=250.9 atm, which are in good agreement with experimental values of Tc=647.1 K, ρc=0.322 g∕cm3, and Pc=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (Tc=631 K and ρc=0.308 g∕cm3). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300–450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended. PMID:19725623

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

PubMed

Bauer, Brad A; Patel, Sandeep

2009-08-28

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of T(c)=623 K, rho(c)=0.351 g/cm(3), and P(c)=250.9 atm, which are in good agreement with experimental values of T(c)=647.1 K, rho(c)=0.322 g/cm(3), and P(c)=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (T(c)=631 K and rho(c)=0.308 g/cm(3)). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300-450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended.

New constraints on time-dependent variations of fundamental constants using Planck data

NASA Astrophysics Data System (ADS)

Hart, Luke; Chluba, Jens

2018-02-01

Observations of the cosmic microwave background (CMB) today allow us to answer detailed questions about the properties of our Universe, targeting both standard and non-standard physics. In this paper, we study the effects of varying fundamental constants (i.e. the fine-structure constant, αEM, and electron rest mass, me) around last scattering using the recombination codes COSMOREC and RECFAST++. We approach the problem in a pedagogical manner, illustrating the importance of various effects on the free electron fraction, Thomson visibility function and CMB power spectra, highlighting various degeneracies. We demonstrate that the simpler RECFAST++ treatment (based on a three-level atom approach) can be used to accurately represent the full computation of COSMOREC. We also include explicit time-dependent variations using a phenomenological power-law description. We reproduce previous Planck 2013 results in our analysis. Assuming constant variations relative to the standard values, we find the improved constraints αEM/αEM, 0 = 0.9993 ± 0.0025 (CMB only) and me/me, 0 = 1.0039 ± 0.0074 (including BAO) using Planck 2015 data. For a redshift-dependent variation, αEM(z) = αEM(z0) [(1 + z)/1100]p with αEM(z0) ≡ αEM, 0 at z0 = 1100, we obtain p = 0.0008 ± 0.0025. Allowing simultaneous variations of αEM(z0) and p yields αEM(z0)/αEM, 0 = 0.9998 ± 0.0036 and p = 0.0006 ± 0.0036. We also discuss combined limits on αEM and me. Our analysis shows that existing data are not only sensitive to the value of the fundamental constants around recombination but also its first time derivative. This suggests that a wider class of varying fundamental constant models can be probed using the CMB.

Local regularity for time-dependent tug-of-war games with varying probabilities

NASA Astrophysics Data System (ADS)

Parviainen, Mikko; Ruosteenoja, Eero

2016-07-01

We study local regularity properties of value functions of time-dependent tug-of-war games. For games with constant probabilities we get local Lipschitz continuity. For more general games with probabilities depending on space and time we obtain Hölder and Harnack estimates. The games have a connection to the normalized p (x , t)-parabolic equation ut = Δu + (p (x , t) - 2) Δ∞N u.

Quantum computation with classical light: Implementation of the Deutsch-Jozsa algorithm

NASA Astrophysics Data System (ADS)

Perez-Garcia, Benjamin; McLaren, Melanie; Goyal, Sandeep K.; Hernandez-Aranda, Raul I.; Forbes, Andrew; Konrad, Thomas

2016-05-01

We propose an optical implementation of the Deutsch-Jozsa Algorithm using classical light in a binary decision-tree scheme. Our approach uses a ring cavity and linear optical devices in order to efficiently query the oracle functional values. In addition, we take advantage of the intrinsic Fourier transforming properties of a lens to read out whether the function given by the oracle is balanced or constant.

Nanostructured GdxZn1-xO thin films by nebulizer spray pyrolysis technique: Role of doping concentration on the structural and optical properties

NASA Astrophysics Data System (ADS)

Mariappan, R.; Ponnuswamy, V.; Suresh, P.; Suresh, R.; Ragavendar, M.

2013-07-01

Nanostructured GdxZn1-xO thin films with different Gd concentration from 0% to 10% deposited at 400 °C using the NSP technique. The films were characterized by structural, surface and optical properties, respectively. X-ray diffraction analysis shows that the Gd doped ZnO films have lattice parameters a = 3.2497 Å and c = 5.2018 Å with hexagonal structure and preferential orientation along (0 0 2) plane. The estimated values compare well with the standard values. When film thickness increases from 222 to 240 nm a high visible region transmittance (>70%) is observed. The optical band gap energy, optical constants (n and k), complex dielectric constants (ɛr and ɛi) and optical conductivities (σr and σi) were calculated from optical transmittance data. The optical band gap energy is 3.2 eV for pure ZnO film and 3.6 eV for Gd0.1Zn0.9O film. The PL studies confirm the presence of a strong UV emission peak at 399 nm. Besides, the UV emission of ZnO films decreases with the increase of Gd doping concentration correspondingly the ultra-violet emission is replaced by blue and green emissions.

Thermodynamics of concentrated electrolyte mixtures and the prediction of mineral solubilities to high temperatures for mixtures in the system Na-K-Mg-Cl-SO 4-OH-H 2O

NASA Astrophysics Data System (ADS)

Pabalan, Roberto T.; Pitzer, Kenneth S.

1987-09-01

Mineral solubilities in binary and ternary electrolyte mixtures in the system Na-K-Mg-Cl-SO 4-OH-H 2O are calculated to high temperatures using available thermodynamic data for solids and for aqueous electrolyte solutions. Activity and osmotic coefficients are derived from the ion-interaction model of Pitzer (1973, 1979) and co-workers, the parameters of which are evaluated from experimentally determined solution properties or from solubility data in binary and ternary mixtures. Excellent to good agreement with experimental solubilities for binary and ternary mixtures indicate that the model can be successfully used to predict mineral-solution equilibria to high temperatures. Although there are currently no theoretical forms for the temperature dependencies of the various model parameters, the solubility data in ternary mixtures can be adequately represented by constant values of the mixing term θ ij and values of ψ ijk which are either constant or have a simple temperature dependence. Since no additional parameters are needed to describe the thermodynamic properties of more complex electrolyte mixtures, the calculations can be extended to equilibrium studies relevant to natural systems. Examples of predicted solubilities are given for the quaternary system NaCl-KCl-MgCl 2-H 2O.

Temperature and pressure dependent thermodynamic behavior of 2H-CuInO2

NASA Astrophysics Data System (ADS)

Bhamu, K. C.

2018-05-01

Density functional theory and quasi-harmonic Debye model has been used to study the thermodynamic properties of 2H-CuInO2. At the optimized structural parameters, pressure (0 to 80 GPa) dependent variation in the various thermodynamic properties, i.e. unit cell volume (V), bulk modulus (B), specific heat (Cv), Debye temperature (θD), Grüneisen parameter (γ) and thermal expansion coefficient (α) are calculated for various temperature values. The results predict that the pressure has significant effect on unit cell volume and bulk modulus while the temperature shows negligible effect on both parameters. With increasing temperature thermal expansion coefficient increase while with increasing pressure it decreases. The specific heat remains close to zero for ambient pressure and temperature values and it increases with increasing temperature. It is observed that the pressure has high impact on Debye temperature and Grüneisen parameter instead of temperature. Debye temperature and Grüneisen parameter both remains almost constant for the temperature range (0-300K) while Grüneisen parameter decrease with increasing pressure at constant temperature and Debye temperature increases rapidly with increasing pressure. An increase in Debye temperature with respect to pressure shows that the thermal vibration frequency changes rapidly.

The growth and investigations of electromechanical properties of Fresnoite Ba2Si2TiO8 crystal as a function of orientation

NASA Astrophysics Data System (ADS)

Shen, Chuanying; Wang, Duanliang; Zhang, Jinyue; Zhang, Huaijin; Wang, Jiyang; Boughton, Robert I.

2018-04-01

Large sized Fresnoite Ba2TiSi2O8 single crystals were grown by the Czochralski method. Using coordinate transformation methods, the relative dielectric, piezoelectric and elastic constants of Fresnoite Ba2TiSi2O8 as a function of orientation were investigated, and their two- and three-dimensional spatial distributions are presented. From them, the maximum values of the piezoelectric coefficients and the corresponding rotation angle can be obtained. The maximum values of coefficients d22∗, d23∗, d24∗, d32∗, d33∗ and d34∗ were achieved for rotation angles of 40°, 32°, 0°, 58°, 50° and 90°, respectively, and are on the order of 8.7, -4.7, 17.5, 4.7, 8.7 and 17.5 pC/N, respectively. Furthermore, the validity of the electromechanical properties investigation as a function of orientation was verified. The relative dielectric permittivity, elastic constant and piezoelectric coefficient of a ZXl50o cut rod were calculated and found to be 14.1, 8.7 pC/N and 11.2 pm2/N, respectively, in good agreement with the experimental values of 12.7, 9.1 pC/N and 11.7 pm2/N. This investigation is important in providing direction for theoretical research and device design of piezoelectric Ba2TiSi2O8 crystals.

Phase evolution and grain-boundary contributions in CaCu3-xZnxTi4O12

NASA Astrophysics Data System (ADS)

Kwon, Oh Hyeon; Kim, Byeong Kon; Jo, Yeon Hwa; Sankar, Paul Gouri; Jung, Yul Gyo; Jung, Tae Sung; Lee, Jung Won; Cho, Yong Soo

2011-12-01

Extensive substitutions of Zn in Ca(Cu1-xZnx)3Ti4O12 (x = 0, 0.1, 0.5, 1.0 and 2.0) dielectrics are investigated in terms of the phase evolution, dielectric properties and grain boundary resistivity. The composition of CaCu2.9Zn0.1Ti4O12 (x = 0.1) densified at a relatively low sintering temperature of 1000°C showed a k value of approximately 7,000 and a tanδ value of approximately 0.07 at 10 kHz, which is better than the values for pure CaCu3Ti4O12 (CCTO). The improved dielectric properties are also believed to be related to the lower grain boundary resistivity of ˜1676 kΩ.cm, as obtained from a Cole-Cole plot. Beyond this level of Zn, the degradation of the dielectric constant was associated with unexpected crystalline phases, in this case Ca2Zn4Ti16O38, CaTiO3, and Zn2TiO4, which were observed as the level of Zn increased. Although the degradation does not match that of pure CCTO, an addition of Zn up to x=1.0 can hold the dielectric constant at the level of a few thousands, which is still promising compared to other high-k dielectric materials that must be densified below -1000°C to meet the subsequent microcircuit requirements.

Observation of Failure and Domain Switching in Lead Zirconate Titanate Ceramics

NASA Astrophysics Data System (ADS)

Okayasu, Mitsuhiro; Sugiyama, Eriko; Sato, Kazuto; Mizuno, Mamoru

The mechanical and electrical properties (electromechanical coupling coefficient, piezoelectric constant and dielectric constant) of lead zirconate titanate (PZT) ceramics are investigated during mechanical static and cyclic loading. There are several failure characteristics which can alter the material properties of PZT ceramics. The elastic constant increases and electrical properties decrease with increasing the applied load. This is due to the internal strain arising from the domain switching. In this case, 90° domain switching occurs anywhere in the samples as the sample is loaded. It is also apparent that electrogenesis occurs several times during cyclic loading to the final fracture. This occurrence is related to the domain switching. The elastic constant and electrical properties can decrease because of crack generation in the PZT ceramics. Moreover, the elastic constant increases with increase of the mechanical load and decreases with decrease of the load. On the contrary, the opposite sense of change of the electrical properties is observed.

Novel Fe-based nanocrystalline powder cores with excellent magnetic properties produced using gas-atomized powder

NASA Astrophysics Data System (ADS)

Chang, Liang; Xie, Lei; Liu, Min; Li, Qiang; Dong, Yaqiang; Chang, Chuntao; Wang, Xin-Min; Inoue, Akihisa

2018-04-01

FeSiBPNbCu nanocrystalline powder cores (NPCs) with excellent magnetic properties were fabricated by cold-compaction of the gas-atomized amorphous powder. Upon annealing at the optimum temperature, the NPCs showed excellent magnetic properties, including high initial permeability of 88, high frequency stability up to 1 MHz with a constant value of 85, low core loss of 265 mW/cm3 at 100 kHz for Bm = 0.05 T, and superior DC-bias permeability of 60% at a bias field of 100 Oe. The excellent magnetic properties of the present NPCs could be attributed to the ultrafine α-Fe(Si) phase precipitated in the amorphous matrix and the use of gas-atomized powder coated with a uniform insulation layer.

An investigation of the optical constants and band gap of chromium disilicide

NASA Technical Reports Server (NTRS)

Bost, M. C.; Mahan, John E.

1988-01-01

Optical properties of polycrystalline thin films of CrSi2 grown by the diffusion couple method on silicon substrates were investigated. An analysis of the energy dependence of the absorption coefficient indicates that the material is an indirect forbidden gap semiconductor with a band-gap value of slightly less than 0.35 eV. This result was confirmed by measurements of the temperature dependence of the intrinsic conductivity. The value of the bandgap corresponds well to an important window of transparency in the earth's atmosphere (3-5 microns), which makes the material of potential interest for IR detector applications.

Simultaneous influence of pectin and xyloglucan on structure and mechanical properties of bacterial cellulose composites.

PubMed

Szymańska-Chargot, Monika; Chylińska, Monika; Cybulska, Justyna; Kozioł, Arkadiusz; Pieczywek, Piotr M; Zdunek, Artur

2017-10-15

The impact of the matrix polysaccharides on the cellulose microfibrils structure as well as on the mechanical properties of cell walls still remains an open question. Therefore, the aim of investigations was to determine the simultaneous influence of (i) different concentrations of pectins with constant concentration of xyloglucan, and (ii) different concentrations of xyloglucan with constant concentration of pectins on cellulose structure. Composites of bacterial cellulose (BC) produced by Komagataeibacter xylinus are considered to mimic natural plant cell walls. This investigation showed that the lower the ratio of xyloglucan to pectin was, the higher Young's modulus of BC composite was and also obtained cellulose microfibrils were thinner. The increasing concentration of xyloglucan to pectin also caused the drop down in microfibrils crystallinity degree with predominant structure of cellulose I β . In that case, also the length of cellulose chains was growing and reaching the highest value among all BC composites. Copyright © 2017 Elsevier Ltd. All rights reserved.

Effects of electric and magnetic fields on the electronic properties of zigzag carbon and boron nitride nanotubes

NASA Astrophysics Data System (ADS)

Chegel, Raad; Behzad, Somayeh; Ahmadi, Eghbal

2012-04-01

We have investigated the electronic properties of zigzag CNTs and BNNTs under the external transverse electric field and axial magnetic field, using tight binding approximation. It was found that after switching on the electric and magnetic fields, the band modification such as distortion of the degeneracy, change in energy dispersion, subband spacing and band gap size reduction occurs. The band gap of zigzag BNNTs decreases linearly with increasing the electric field strength but the band gap variation for CNTs increases first and later decreases (Metallic) or first hold constant and then decreases (semiconductor). For type (II) CNTs, at a weak magnetic field, by increasing the electric field strength, the band gap remains constant first and then decreases and in a stronger magnetic field the band gap reduction becomes parabolic. For type (III) CNTs, in any magnetic field, the band gap increases slowly until reaches a maximum value and then decreases linearly. Unlike to CNTs, the magnetic field has less effects on the BNNTs band gap variation.

A thermo-mechanical correlation with driving forces for hcp martensite and twin formations in the Fe-Mn-C system exhibiting multicomposition sets.

PubMed

Nakano, Jinichiro

2013-02-01

The thermodynamic properties of the Fe-Mn-C system were investigated by using an analytical model constructed by a CALPHAD approach. The stacking fault energy (SFE) of the fcc structure with respect to the hcp phase was always constant at T 0 , independent of the composition and temperature when other related parameters were assumed to be constant. Experimental limits for the thermal hcp formation and the mechanical (deformation-induced) hcp formation were separated by the SFE at T 0 . The driving force for the fcc to hcp transition, defined as a dimensionless value -d G m /( RT ), was determined in the presence of Fe-rich and Mn-rich composition sets in each phase. Carbon tended to partition to the Mn-rich phase rather than to the Fe-rich phase for the compositions studied. The results obtained revealed a thermo-mechanical correlation with empirical yield strength, maximum true stress and maximum true strain. The proportionality between thermodynamics and mechanical properties is discussed.

Hydraulic properties of fronds from palms of varying height and habitat.

PubMed

Renninger, Heidi J; Phillips, Nathan

2011-12-01

Because palms grow in highly varying climates and reach considerable heights, they present a unique opportunity to evaluate how environment and plant size impact hydraulic function. We studied hydraulic properties of petioles from palms of varying height from three species: Iriartea deltoidea, a tropical rainforest species; Mauritia flexuosa, a tropical rainforest, swamp species; and Washingtonia robusta, a subtropical species. We measured leaf areas, petiole cross-sectional areas, specific conductivity (K(S)), petiole anatomical properties, vulnerability to embolism and leaf water potentials and calculated petiole Huber values and leaf-specific conductivities (K(L)). Leaf and petiole cross-sectional areas varied widely with height. However, hydraulic properties including Huber values, K(S) and K(L), remained constant. The two palmate species, M. flexuosa and W. robusta, had larger Huber values than I. deltoidea, a pinnately-compound species which exhibited the highest K(S). Metaxylem vessel diameters and vascular bundle densities varied with height in opposing patterns to maintain petiole conductivities. I. deltoidea and W. robusta petioles had similar P(50) values (the point at which 50% of hydraulic conductivity is lost) averaged over all crown heights, but W. robusta exhibited more negative P(50) values in taller palms. Comparison of P (50) values with transpiring midday leaf water potentials, as well as a double-dye staining experiment in a 1-m-tall palm, suggested that a fairly significant amount of embolisms were occurring and refilled on a diurnal basis. Therefore, across palms differing widely in height and growing environments, we found convergence in water transport per unit leaf area (K(L)) with individuals exhibiting differing strategies for achieving this.

The mechanical, optoelectronic and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys

NASA Astrophysics Data System (ADS)

Hamioud, Farida; Mubarak, A. A.

2017-09-01

First-principle calculations are performed using DFT as implemented in Wien2k code to compute the mechanical, electronic, optical and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys. The computed lattice constants, bulk modulus and cohesive energy of these alloys at 0 K and 0 GPa are performed. NiZrSn and NiHfSn are found to be anisotropic and elastically stable. Furthermore, both alloys are confirmed to be thermodynamically stable by the calculated values of the standard enthalpy of formation. The Young’s and shear moduli values show that NiZrSn seems to be stiffer than NiHfSn. The optical properties are performed using the dielectric function. Some beneficial optoelectronic applications are found as exposed in the optical spectra. Moreover, the alloys are classified as good insulators for solar heating. The thermoelectric properties as a function of temperature are computed utilizing BoltzTrap code. The major charge carriers are found to be electrons and the alloys are classified as p-type doping alloys.

Thickness-dependent surface energies of few-layered arsenene and antimonene films in α and β phases

NASA Astrophysics Data System (ADS)

Zhao, N.; Zhu, Y. F.; Jiang, Q.

2018-07-01

Group V elemental few-layered materials with semiconducting electronic properties are emerging as promising 2D layered materials. Since the layered configurations need substrate for device fabrications, their surface energy values could decide their properties. Here, we have performed a systematic density functional theory (DFT) investigation on the surface energies of arsenene and antimonene films as the function of thickness. The results show that the surface energy of β phase increases with increased layered numbers and converges to a constant value at about five layers, while the surface energy of α phase is size-independent. Since the surface energies of both α and β phase are similar, there is the existence possibility of α phase. Those could give references for future manufacture of arsenene and antimonene nano-devices.

Universal time-dependent dispersion properties for diffusion in a one-dimensional critically tilted potential.

PubMed

Guérin, T; Dean, D S

2017-01-01

We consider the time-dependent dispersion properties of overdamped tracer particles diffusing in a one-dimensional periodic potential under the influence of an additional constant tilting force F. The system is studied in the region where the force is close to the critical value F_{c} at which the barriers separating neighboring potential wells disappear. We show that, when F crosses the critical value, the shape of the mean-square displacement (MSD) curves is strongly modified. We identify a diffusive regime at intermediate-time scales with an effective diffusion coefficient which is much larger than the late-time diffusion coefficient for F>F_{c}, whereas for F

A Determinate Model of Thrust-Augmenting Ejectors

NASA Astrophysics Data System (ADS)

Whitley, N.; Krothapalli, A.; van Dommelen, L.

1996-01-01

A theoretical analysis of the compressible flow through a constant-area jet-engine ejector in which a primary jet mixes with ambient fluid from a uniform free stream is pursued. The problem is reduced to a determinate mathematical one by prescribing the ratios of stagnation properties between the primary and secondary flows. For some selections of properties and parameters more than one solution is possible and the meaning of these solutions is discussed by means of asymptotic expansions. Our results further show that while under stationary conditions the thrust-augmentation ratio assumes a value of 2 in the large area-ratio limit, for a free-stream Mach number greater than 0.6 very little thrust augmentation is left. Due to the assumptions made, the analysis provides idealized values for the thrust-augmentation ratio and the mass flux entrainment factor.

Effects of fluctuations on electrical properties of gap-junction connected cells in the turtle retina.

PubMed

Louis, E; Degli Esposti Boschi, C; Ortega, G; Andreu, E; Fernández, E; Sánchez-Andrés, J V

2002-04-19

Electrical properties of gap-junction connected cells (input voltage and length constant) are shown to depend strongly on fluctuations in membrane and contact conductances. This opens new possibilities and incorporates a further difficulty to the analysis of electrophysiological data, since four, instead of two, parameters (the average values and the magnitude of fluctuations of the two conductances) have to be used in fitting the experimental data. The discussion is illustrated by investigating the effects of dopamine on signal spreading in horizontal cells of turtle retina, assuming a linear cell arrangement. It is shown that while a standard fitting with the average values of the two conductances leads to the conclusion that both are equally affected by dopamine, including fluctuations allows fitting the data by varying just the average contact conductance plus the magnitude of fluctuations.

Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models

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

Braun, Daniel; Boresch, Stefan; Steinhauser, Othmar

Long-term molecular dynamics simulations are used to compare the single particle dipole reorientation time, the diffusion constant, the viscosity, and the frequency-dependent dielectric constant of the coarse-grained big multipole water (BMW) model to two common atomistic three-point water models, SPC/E and TIP3P. In particular, the agreement between the calculated viscosity of BMW and the experimental viscosity of water is satisfactory. We also discuss contradictory values for the static dielectric properties reported in the literature. Employing molecular hydrodynamics, we show that the viscosity can be computed from single particle dynamics, circumventing the slow convergence of the standard approaches. Furthermore, our datamore » indicate that the Kivelson relation connecting single particle and collective reorientation time holds true for all systems investigated. Since simulations with coarse-grained force fields often employ extremely large time steps, we also investigate the influence of time step on dynamical properties. We observe a systematic acceleration of system dynamics when increasing the time step. Carefully monitoring energy/temperature conservation is found to be a sufficient criterion for the reliable calculation of dynamical properties. By contrast, recommended criteria based on the ratio of fluctuations of total vs. kinetic energy are not sensitive enough.« less

Influence of non-thermal plasma on structural and electrical properties of globular and nanostructured conductive polymer polypyrrole in water suspension.

PubMed

Galář, Pavel; Khun, Josef; Kopecký, Dušan; Scholtz, Vladimír; Trchová, Miroslava; Fučíková, Anna; Jirešová, Jana; Fišer, Ladislav

2017-11-08

Non-thermal plasma has proved its benefits in medicine, plasma assisted polymerization, food industry and many other fields. Even though, the ability of non-thermal plasma to modify surface properties of various materials is generally known, only limited attention has been given to exploitations of this treatment on conductive polymers. Here, we show study of non-thermal plasma treatment on properties of globular and nanostructured polypyrrole in the distilled water. We observe that plasma presence over the suspension level doesn't change morphology of the polymer (shape), but significantly influences its elemental composition and physical properties. After 60 min of treatment, the relative concentration of chloride counter ions decreased approximately 3 and 4 times for nanostructured and globular form, respectively and concentration of oxygen increased approximately 3 times for both forms. Simultaneously, conductivity decrease (14 times for globular and 2 times for nanostructured one) and changes in zeta potential characteristics of both samples were observed. The modification evolution was dominated by multi-exponential function with time constants having values approximately 1 and 10 min for both samples. It is expected that these time constants are related to two modification processes connected to direct presence of the spark and to long-lived species generated by the plasma.

Relations among passive electrical properties of lumbar alpha-motoneurones of the cat.

PubMed Central

Gustafsson, B; Pinter, M J

1984-01-01

The relations among passive membrane properties have been examined in cat motoneurones utilizing exclusively electrophysiological techniques. A significant relation was found to exist between the input resistance and the membrane time constant. The estimated electrotonic length showed no evident tendency to vary with input resistance but did show a tendency to decrease with increasing time constant. Detailed analysis of this trend suggests, however, that a variation in dendritic geometry is likely to exist among cat motoneurones, such that the dendritic trees of motoneurones projecting to fast-twitch muscle units are relatively more expansive than those of motoneurones projecting to slow-twitch units. Utilizing an expression derived from the Rall neurone model, the total capacitance of the equivalent cylinder corresponding to a motoneurone has been estimated. With the assumption of a constant and uniform specific capacitance of 1 mu F/cm2, the resulting values have been used as estimates of cell surface area. These estimates agree well with morphologically obtained measurements from cat motoneurones reported by others. Both membrane time constant (and thus likely specific membrane resistivity) and electrotonic length showed little tendency to vary with surface area. However, after-hyperpolarization (a.h.p.) duration showed some tendency to vary such that cells with brief a.h.p. duration were, on average, larger than those with longer a.h.p. durations. Apart from motoneurones with the lowest values, axonal conduction velocity was only weakly related to variations in estimated surface area. Input resistance and membrane time constant were found to vary systematically with the a.h.p. duration. Analysis suggested that the major part of the increase in input resistance with a.h.p. duration was related to an increase in membrane resistivity and a variation in dendritic geometry rather than to differences in surface area among the motoneurones. The possible effects of imperfect electrode seals have been considered. According to an analysis of a passive membrane model, soma leaks caused by impalement injury will result in underestimates of input resistance and time constant and over-estimates of electrotonic length and total capacitance. Assuming a non-injured resting potential of -80 mV, a comparison of membrane potentials predicted by various relative leaks (leak conductance/input conductance) with those actually observed suggests that the magnitude of these errors in the present material will not unduly affect the presented results.+4 PMID:6520792

Bringing metabolic networks to life: convenience rate law and thermodynamic constraints

PubMed Central

Liebermeister, Wolfram; Klipp, Edda

2006-01-01

Background Translating a known metabolic network into a dynamic model requires rate laws for all chemical reactions. The mathematical expressions depend on the underlying enzymatic mechanism; they can become quite involved and may contain a large number of parameters. Rate laws and enzyme parameters are still unknown for most enzymes. Results We introduce a simple and general rate law called "convenience kinetics". It can be derived from a simple random-order enzyme mechanism. Thermodynamic laws can impose dependencies on the kinetic parameters. Hence, to facilitate model fitting and parameter optimisation for large networks, we introduce thermodynamically independent system parameters: their values can be varied independently, without violating thermodynamical constraints. We achieve this by expressing the equilibrium constants either by Gibbs free energies of formation or by a set of independent equilibrium constants. The remaining system parameters are mean turnover rates, generalised Michaelis-Menten constants, and constants for inhibition and activation. All parameters correspond to molecular energies, for instance, binding energies between reactants and enzyme. Conclusion Convenience kinetics can be used to translate a biochemical network – manually or automatically - into a dynamical model with plausible biological properties. It implements enzyme saturation and regulation by activators and inhibitors, covers all possible reaction stoichiometries, and can be specified by a small number of parameters. Its mathematical form makes it especially suitable for parameter estimation and optimisation. Parameter estimates can be easily computed from a least-squares fit to Michaelis-Menten values, turnover rates, equilibrium constants, and other quantities that are routinely measured in enzyme assays and stored in kinetic databases. PMID:17173669

A Reliability Comparison of Classical and Stochastic Thickness Margin Approaches to Address Material Property Uncertainties for the Orion Heat Shield

NASA Technical Reports Server (NTRS)

Sepka, Steve; Vander Kam, Jeremy; McGuire, Kathy

2018-01-01

The Orion Thermal Protection System (TPS) margin process uses a root-sum-square approach with branches addressing trajectory, aerothermodynamics, and material response uncertainties in ablator thickness design. The material response branch applies a bond line temperature reduction between the Avcoat ablator and EA9394 adhesive by 60 C (108 F) from its peak allowed value of 260 C (500 F). This process is known as the Bond Line Temperature Material Margin (BTMM) and is intended to cover material property and performance uncertainties. The value of 60 C (108 F) is a constant, applied at any spacecraft body location and for any trajectory. By varying only material properties in a random (monte carlo) manner, the perl-based script mcCHAR is used to investigate the confidence interval provided by the BTMM. In particular, this study will look at various locations on the Orion heat shield forebody for a guided and an abort (ballistic) trajectory.

A Reliability Comparison of Classical and Stochastic Thickness Margin Approaches to Address Material Property Uncertainties for the Orion Heat Shield

NASA Technical Reports Server (NTRS)

Sepka, Steven A.; McGuire, Mary Kathleen; Vander Kam, Jeremy C.

2018-01-01

The Orion Thermal Protection System (TPS) margin process uses a root-sum-square approach with branches addressing trajectory, aerothermodynamics, and material response uncertainties in ablator thickness design. The material response branch applies a bondline temperature reduction between the Avcoat ablator and EA9394 adhesive by 60 C (108 F) from its peak allowed value of 260 C (500 F). This process is known as the Bond Line Temperature Material Margin (BTMM) and is intended to cover material property and performance uncertainties. The value of 60 C (108 F) is a constant, applied at any spacecraft body location and for any trajectory. By varying only material properties in a random (monte carlo) manner, the perl-based script mcCHAR is used to investigate the confidence interval provided by the BTMM. In particular, this study will look at various locations on the Orion heat shield forebody for a guided and an abort (ballistic) trajectory.

An approach to get thermodynamic properties from speed of sound

NASA Astrophysics Data System (ADS)

Núñez, M. A.; Medina, L. A.

2017-01-01

An approach for estimating thermodynamic properties of gases from the speed of sound u, is proposed. The square u2, the compression factor Z and the molar heat capacity at constant volume C V are connected by two coupled nonlinear partial differential equations. Previous approaches to solving this system differ in the conditions used on the range of temperature values [Tmin,Tmax]. In this work we propose the use of Dirichlet boundary conditions at Tmin, Tmax. The virial series of the compression factor Z = 1+Bρ+Cρ2+… and other properties leads the problem to the solution of a recursive set of linear ordinary differential equations for the B, C. Analytic solutions of the B equation for Argon are used to study the stability of our approach and previous ones under perturbation errors of the input data. The results show that the approach yields B with a relative error bounded basically by that of the boundary values and the error of other approaches can be some orders of magnitude lager.

Engel-Vosko GGA calculations of the structural, electronic and optical properties of LiYO2

NASA Astrophysics Data System (ADS)

Muhammad, Nisar; Khan, Afzal; Haidar Khan, Shah; Sajjaj Siraj, Muhammad; Shah, Syed Sarmad Ali; Murtaza, Ghulam

2017-09-01

Structural, electronic and optical properties of lithium yttrium oxide (LiYO2) are investigated using density functional theory (DFT). These calculations are based on full potential linearized augmented plane wave (FP-LAPW) method implemented by WIEN2k. The generalized gradient approximation (GGA) is used as an exchange correlation potential with Perdew-Burk-Ernzerhof (PBE) and Engel-Vosko (EV) as exchange correlation functional. The structural properties are calculated with PBE-GGA as it gives the equilibrium lattice constants very close to the experimental values. While, the band structure and optical properties are calculated with EV-GGA obtain much closer results to their experimental values. Our calculations confirm LiYO2 as large indirect band gap semiconductor having band gap of 5.23 eV exhibiting the characteristics of ultrawide band gap materials showing the properties like higher critical breakdown field, higher temperature operation and higher radiation tolerance. In this article, we report the density of states (DOS) in terms of contribution from s, p, and d-states of the constituent atoms, the band structure, the electronic structure, and the frequency-dependent optical properties of LiYO2. The optical properties presented in this article reveal LiYO2 a suitable candidate for the field of optoelectronic and optical devices.

Diverse trends of electron correlation effects for properties with different radial and angular factors in an atomic system: a case study in Ca+

NASA Astrophysics Data System (ADS)

Kumar, Pradeep; Li, Cheng-Bin; Sahoo, B. K.

2018-03-01

Dependencies of electron correlation effects with the rank and radial behavior of spectroscopic properties are analyzed in the singly charged calcium ion (Ca+). To demonstrate these trends, we have determined field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Landé g J factors, and electric quadrupole moments that are described by electronic operators with different radial and angular factors. Radial dependencies are investigated by comparing correlation trends among the properties that have similar angular factors and vice versa. To highlight these observations, we present results from the mean-field approach to all-orders along with intermediate contributions. Contributions from higher relativistic corrections are also given. These findings suggest that sometime lower-order approximations can give results agreeing with the experimental results, but inclusion of some of higher-order correlation effects can cause large disagreement with the experimental values. Therefore, validity of a method for accurate evaluation of atomic properties can be tested by performing calculations of several properties simultaneously that have diverse dependencies on the angular and radial factors and comparing with the available experimental results. Nevertheless, it is imperative to include full triple and quadrupole excitations in the all-order many-body methods for high-precision calculations that are yet to be developed adopting spherical coordinate system for atomic studies.

Off Axis Growth of Strontium Titanate Films with High Dielectric Constant Tuning and Low Loss

NASA Astrophysics Data System (ADS)

Kampangkeaw, Satreerat

2002-03-01

Using off-axis pulsed laser deposition, we have grown strontium titanate (STO) films on neodymium gallate (NGO) and lanthanum aluminate (LAO) substrates. We measured the film dielectric constant and loss tangent as a function of temperature in the 10kHz to 1 MHz frequency range. We found that the loss is less than 0.01 We also obtained a figure of merit from the relative variation of the dielectric constant divided by the loss tangent. The obtained figured of merit at 35K and 1MHz is about 1000 comparable to bulk values. The dielectric constant of these films can be changed by a factor of 4-8 in the presence of a DC electric field up to 5V/μm. The films show significant variations of dielectric properties grown on different substrates at different locations respect to the axis of the plume. The STO films on LAO having high dielectric constant and dielectric tuning were grown in region near the center of the plume. On the other hand, STO on NGO shows this effect only on the films grown far from the plume axis.

First-principles calculations of dynamical and thermodynamic properties of cuprite doped with silver (Cu2(1‑x)Ag2xO)

NASA Astrophysics Data System (ADS)

Musari, A. A.; Joubert, D. P.; Adebayo, G. A.

2018-04-01

Cuprite (Cu2O) is a solid mineral and a compound whose simplicity of preparation, non toxic nature, low band gap and its abundance has made it a prospective candidate for the realisation of low cost photovoltaic applications. The present work successfully dopes Cuprite with Ag ({{{Cu}}}2(1-{{x})}{{{Ag}}}2{{x}}{{O}}) at different concentrations x = 0, 0.25, 0.5, 0.75 and 1, their first-principle calculations of their electronic, dynamical and thermodynamic properties have been investigated extensively within the generalised gradient approximation. Direct band gap energies at {{Γ }} are predicted for all the studied systems. A small bowing parameter for lattice constants ba and bulk modulus bB of 0.4245 \\mathring{{A}} and 0.8747 GPa were obtained when compared to Vegard’s law. The results of phonon dispersion when x = 0 and 1 indicate stability, these agree with available theoretical and experimental results while negative frequencies observed along the Brillouin zone for the doped systems when x = 0.25, 0.5 and 0.75 imply that they are dynamically unstable. The thermodynamic properties between 0 to 800 K were determined using the calculated phonon density of states within the harmonic approximation and the values of the specific heat capacity at constant volume at ambient temperature and the temperature at which lattice vibrations and thermal motion of electrons contribute to the constant volume specific heat capacity are presented for all the systems.

Comprehensive analysis of structure and temperature, frequency and concentration-dependent dielectric properties of lithium-substituted cobalt ferrites (Li x Co1- x Fe2O4)

NASA Astrophysics Data System (ADS)

Anjum, Safia; Nisa, Mehru; Sabah, Aneeqa; Rafique, M. S.; Zia, Rehana

2017-08-01

This paper has been dedicated to the synthesis and characterization of a series of lithium-substituted cobalt ferrites Li x Co1- x Fe2O4 ( x = 0, 0.2, 0.4, 0.6, 0.8, 1). These samples have been prepared using simple ball milling machine through powder metallurgy route. The structural analysis is carried out using X-ray diffractometer and their 3D vitalization is simulated using diamond software. The frequency and temperature-dependent dielectric properties of prepared samples have been measured using inductor capacitor resistor (LCR) meter. The structural analysis confirms that all the prepared samples have inverse cubic spinel structure. It is also revealed that the crystallite size and lattice parameter decrease with the increasing concentration of lithium (Li+1) ions, it is due to the smaller ionic radii of lithium ions. The comprehensive analysis of frequency, concentration and temperature-dependent dielectric properties of prepared samples is described in this paper. It is observed that the dielectric constant and tangent loss have decreased and conductivity increased as the frequency increases. It is also revealed that the dielectric constant, tangent loss and AC conductivity increase as the concentration of lithium increases due to its lower electronegativity value. Temperature plays a vital role in enhancing the dielectric constant, tangent loss and AC conductivity because the mobility of ions increases as the temperature increases.

Group additivity equations of state for calculating the standard molal thermodynamic properties of aqueous organic species at elevated temperatures and pressures

NASA Astrophysics Data System (ADS)

Amend, Jan P.; Helgeson, Harold C.

1997-01-01

Group additivity equations of state for aqueous organic molecules have been generated by combining the revised Helgeson-Kirkham-Flowers (HKF) equations of state ( Shock and Helgeson, 1988, 1990; Tanger and Helgeson, 1988; Shock et al., 1989, 1992) with experimental values of the standard molal properties of aqueous alkanes, alkanols, alkylbenzenes, car☐ylic acids, amides, and amines. Equations of state parameters for the groups represented by -CH 2-, -CH 3, -CHCH 3-, -C 6H 5, -CH 2OH, -COOH, -CONH 2, and -CH 2NH 2 were determined by regression of the experimental data. This procedure permits calculation of the standard molal thermodynamic properties of these groups at elevated temperatures and pressures. Although curves representing the apparent standard molal Gibbs free energies (Δ G°) and enthalpies (Δ H°) of formation, and the standard molal entropies ( S°) of the groups as a function of temperature and pressure are respectively similar for each of them, the temperature dependence of the standard molal heat capacities ( Cp°) and volumes ( V°) of a number of the groups are quite different from one another. For example, the standard molal heat capacities of the hydrocarbon groups minimize with increasing temperature, but those of -CH 2OH and -CH 2NH 2 maximize. Computed values of Δ G°, Δ H°, S°, Cp°, V°, and the equations of state parameters for the various groups were used together with group additivity relations to generate corresponding values of these properties for aqueous n-alkanes, 2-methylalkanes, n-alkylbenzenes, n-alkanols, n-car☐ylic acids, n-amides, and n-amines at temperatures ≤ 250°C and pressures ≤ 1 kbar. The validity and generality of the equations of state are supported by the fact that predicted equilibrium constants for liquid n-alkane solubility reactions in water compare favorably with experimental values reported in the literature for temperatures as high as 200°C. Furthermore, equilibrium constants for aqueous ethane coexisting with ethene at 325 and 350°C at 350 bars predicted from the equations of state are in close agreement with independently determined experimental values reported by Seewald (1994). The standard molal thermodynamic properties and equations of state parameters reported below provide the means to characterize the thermodynamic behavior of a wide variety of aqueous organic species involved in hydrothermal reactions at elevated temperatures and pressures.

Magnetic and magnetocaloric properties of CuMn2O4 and Mn3O4 composite system

NASA Astrophysics Data System (ADS)

Vinod, K.; Satya, A. T.; Radhikesh Ravindran, N.; Mani, Awadhesh

2018-05-01

Polycrystalline CuMn2O4 is synthesized by solid state reaction method. Structural and magnetization studies reveal that the sample is multiphase with CuMn2O4 as primary phase and Mn3O4 as secondary phase. Magnetocaloric properties such as isothermal magnetic entropy change (‑ΔS M ) and refrigerant capacity (RC) are evaluated from isothermal magnetization data. Value of isothermal magnetic entropy change (| {{Δ }}{S}M| ) in the 40–80 K temperature range is 3.5–4.6 J kg‑1K‑1, for a field change of ΔH = 70 kOe. Value of refrigeration capacity (RC) evaluated for the same field change (ΔH = 70 kOe) is ∼190 J/kg for the T cold and T hot pair of 40 and 90 K respectively. Also value of | {{Δ }}{S}M| remains almost constant over a broad temperature range of 60–80 K.

Absorption degree analysis on biogas separation with ionic liquid systems.

PubMed

Zhang, Xin; Zhang, Suojiang; Bao, Di; Huang, Ying; Zhang, Xiangping

2015-01-01

For biogas upgrading, present work mainly focuses on either thermodynamics or mass transfer properties. A systematical study on these two aspects is important for developing a new biogas separation process. In this work, a new criterion "absorption degree", which combines both thermodynamics and mass transfer properties, was proposed for the first time to comprehensively evaluate the absorption performance. Henry's law constants of CO2 and CH4 in ionic liquids-polyethylene glycol dimethyl ethers mixtures were investigated. The liquid-side mass transfer coefficients (kL) were determined. The results indicate that IL-NHD mixtures exhibit not only a high CO2/CH4 selectivity, but also a fast kL for CO2 absorption. The [bmim][NO3]+NHD mixtures present a high absorption degree value for CO2 but a low value for CH4. For presenting a highest relative absorption degree value, the 50wt% [bmim][NO3]+50wt% NHD mixture is recommended for biogas upgrading. Copyright © 2014 Elsevier Ltd. All rights reserved.

Fractal scaling laws of black carbon aerosol and their influence on spectral radiative properties

NASA Astrophysics Data System (ADS)

Tiwari, S.; Chakrabarty, R. K.; Heinson, W.

2016-12-01

Current estimates of the direct radiative forcing for Black Carbon (BC) aerosol span over a poorly constrained range between 0.2 and 1 W.m-2. To improve this large uncertainty, tighter constraints need to be placed on BC's key wavelength-dependent optical properties, namely, the absorption (MAC) and scattering (MSC) cross sections per unit mass and hemispherical upscatter fraction (β; a dimensionless scattering directionality parameter). These parameters are very sensitive to changes in particle morphology and complex refractive index nindex. Their interplay determines the magnitude of net positive or negative radiative forcing efficiencies. The current approach among climate modelers for estimating MAC and MSC values of BC is from their optical cross-sections calculated assuming spherical particle morphology with homogeneous, constant-valued refractive index in the visible solar spectrum. The β values are typically assumed to be a constant across this spectrum. This approach, while being computationally inexpensive and convenient, ignores the inherent fractal morphology of BC and its scaling behaviors, and resulting optical properties. In this talk, I will present recent results from my laboratory on determination of the fractal scaling laws of BC aggregate packing density and its complex refractive index for size spanning across three orders of magnitude, and their effects on spectral (Visible-infrared wavelength) scaling of MAC, MSC, and β values. Our experiments synergistically combined novel BC generation techniques, aggregation models, contact-free multi-wavelength optical measurements, and electron microscopy analysis. The scale dependence of nindex on aggregate size followed power-law exponents of -1.4 and -0.5 for sub- and super-micron size aggregates, respectively. The spherical Rayleigh-optics approximation limits, used by climate models for spectral extrapolation of BC optical cross-sections and deconvolution of multi-species mixing ratios, are redefined using the concept of phase shift parameter. I will highlight the importance of size-dependent β values and its role in offsetting the strong light absorbing nature of BC. Finally, the errors introduced in forcing efficiency calculations of BC by assuming spherical homogeneous morphology will be evaluated.

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

Structural characterization and optical constants of CuIn3Se5 vacuum and air annealed thin films

NASA Astrophysics Data System (ADS)

Segmane, N. E. H.; Abdelkader, D.; Amara, A.; Drici, A.; Akkari, F. Chaffar; Khemiri, N.; Bououdina, M.; Kanzari, M.; Bernède, J. C.

2018-01-01

Milled powder of ordered defect compound (ODC) CuIn3Se5 phase was successfully synthesized via milling process. Thin films of CuIn3Se5 were deposited onto glass substrates at room temperature by thermal evaporation technique. The obtained layers were annealed in vacuum and air atmosphere. The structural and compositional properties of the powder were analyzed using X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). Powder XRD characterization, Rietveld analysis and chemical bounding confirm the tetragonal ordered defect compound phase formation with lattice constants a = 5.732 Å and c = 11.575 Å. Thin films were characterized by XRD, atomic force microscopy (AFM) and UV/Vis spectroscopy. Transmittance (T) and reflectance (R) spectra were measured in the spectral range of 300-1800 nm. The absorption coefficient α exhibits high values in the visible range and reaches a value of 105 cm-1. The band gap energy Eg of the annealed thin films is estimated to be approximately 1.75 eV. The refractive index n was estimated from transmittance data using Swanepoel's method. The refractive indices of the films as a function of wavelengths can be fitted with Cauchy dispersion equation. The oscillator energy E0, dispersion energy Ed, zero frequency refractive index n0, high frequency dielectric constant ε∞ and the carrier concentration per effective mass N/m∗ values were determined from the analysis of the experimental data using Wemple-DiDomenico and Spitzer-Fan models. We exploited the refractive index dispersion for the determination of the magneto-optical constant V, which characterizes the Faraday rotation. The nonlinear optical parameters namely nonlinear susceptibility χ(3), nonlinear refractive index and nonlinear absorption coefficient β are investigated for the first time for CuIn3Se5 material.

Dielectric Properties of Tungsten Copper Barium Ceramic as Promising Colossal-Permittivity Material

NASA Astrophysics Data System (ADS)

Wang, Juanjuan; Chao, Xiaolian; Li, Guangzhao; Feng, Lajun; Zhao, Kang; Ning, Tiantian

2017-08-01

Ba(Cu0.5W0.5)O3 (BCW) ceramic has been fabricated and its dielectric properties investigated for use in energy-storage applications, revealing a very large dielectric constant (˜104) at 1 kHz. Moreover, the colossal-permittivity BCW ceramic exhibited fine microstructure and optimal temperature stability over a wide temperature range from room temperature to 500°C. The internal barrier layer capacitor mechanism was considered to be responsible for its high dielectric properties. Based on activation values, it is concluded that doubly ionized oxygen vacancies make a substantial contribution to the conduction and relaxation behaviors at grain boundaries. This study suggests that this kind of material has potential for use in high-density energy storage applications.

Thermodynamic and transport properties of frozen and reacting pH2-oH2 mixtures

NASA Technical Reports Server (NTRS)

Carter, H. G.; Bullock, R. E.

1972-01-01

Application of experimental state data and spectroscopic term values shows that the thermodynamic and transport properties of reacting pH2-oH2 mixtures are considerably different than those of chemically frozen pH2 at temperatures below 300 R. Calculated H-S data also show that radiation-induced pH2-oH2 equilibration at constant enthalpy produces a temperature drop of at least 28 R, corresponding to an ideal shaft work loss of 15% or more for a turbine operating downstream from the point of conversion. Aside from differences in thermodynamic and transport properties, frozen pH2-oH2 mixtures may differ from pure pH2 on a purely hydrodynamical basis.

Oceanic lithosphere and asthenosphere: The thermal and mechanical structure

NASA Technical Reports Server (NTRS)

Schubert, G.; Froidevaux, C.; Yuen, D. A.

1976-01-01

A coupled thermal and mechanical solid state model of the oceanic lithosphere and asthenosphere is presented. The model includes vertical conduction of heat with a temperature dependent thermal conductivity, horizontal and vertical advection of heat, viscous dissipation or shear heating, and linear or nonlinear deformation mechanisms with temperature and pressure dependent constitutive relations between shear stress and strain rate. A constant horizontal velocity u sub 0 and temperature t sub 0 at the surface and zero horizontal velocity and constant temperature t sub infinity at great depth are required. In addition to numerical values of the thermal and mechanical properties of the medium, only the values of u sub 0, t sub 0 and t sub infinity are specified. The model determines the depth and age dependent temperature horizontal and vertical velocity, and viscosity structures of the lithosphere and asthenosphere. In particular, ocean floor topography, oceanic heat flow, and lithosphere thickness are deduced as functions of the age of the ocean floor.

Cosmic equilibration: A holographic no-hair theorem from the generalized second law

NASA Astrophysics Data System (ADS)

Carroll, Sean M.; Chatwin-Davies, Aidan

2018-02-01

In a wide class of cosmological models, a positive cosmological constant drives cosmological evolution toward an asymptotically de Sitter phase. Here we connect this behavior to the increase of entropy over time, based on the idea that de Sitter spacetime is a maximum-entropy state. We prove a cosmic no-hair theorem for Robertson-Walker and Bianchi I spacetimes that admit a Q-screen ("quantum" holographic screen) with certain entropic properties: If generalized entropy, in the sense of the cosmological version of the generalized second law conjectured by Bousso and Engelhardt, increases up to a finite maximum value along the screen, then the spacetime is asymptotically de Sitter in the future. Moreover, the limiting value of generalized entropy coincides with the de Sitter horizon entropy. We do not use the Einstein field equations in our proof, nor do we assume the existence of a positive cosmological constant. As such, asymptotic relaxation to a de Sitter phase can, in a precise sense, be thought of as cosmological equilibration.

Dielectric and modulus analysis of the photoabsorber Cu2SnS3

NASA Astrophysics Data System (ADS)

Lahlali, S.; Essaleh, L.; Belaqziz, M.; Chehouani, H.; Alimoussa, A.; Djessas, K.; Viallet, B.; Gauffier, J. L.; Cayez, S.

2017-12-01

Dielectric properties of the ternary semiconductor compound Cu2SnS3 is studied for the first time in the high temperature range from 300 °C to 440 °C with the frequency range 1 kHz to 1 MHz. The dielectric constant ε ‧ and dielectric loss tan (δ) were observed to increase with temperature and decrease rapidly with frequency to remains constant at high frequencies. The variation of the dielectric loss Ln (ε ") with L n (ω) was found to follow the empirical law, ε " = B ω m (T). The dielectric data were analyzed using complex electrical modulus M* at various temperatures. The activation energy responsible for the relaxation is estimated from the analysis of the modulus spectra. The value of the hopping barrier potential is estimated from the dielectric loss and compared with the value previously obtained from ac-conductivity. These results are critical for understanding the behavior of based polycrystalline family of Cu2SnS3 for absorber materials in solar-cells.

SmB6 electron-phonon coupling constant from time- and angle-resolved photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Sterzi, A.; Crepaldi, A.; Cilento, F.; Manzoni, G.; Frantzeskakis, E.; Zacchigna, M.; van Heumen, E.; Huang, Y. K.; Golden, M. S.; Parmigiani, F.

2016-08-01

SmB6 is a mixed valence Kondo system resulting from the hybridization between localized f electrons and delocalized d electrons. We have investigated its out-of-equilibrium electron dynamics by means of time- and angle-resolved photoelectron spectroscopy. The transient electronic population above the Fermi level can be described by a time-dependent Fermi-Dirac distribution. By solving a two-temperature model that well reproduces the relaxation dynamics of the effective electronic temperature, we estimate the electron-phonon coupling constant λ to range from 0.13 ±0.03 to 0.04 ±0.01 . These extremes are obtained assuming a coupling of the electrons with either a phonon mode at 10 or 19 meV. A realistic value of the average phonon energy will give an actual value of λ within this range. Our results provide an experimental report on the material electron-phonon coupling, contributing to both the electronic transport and the macroscopic thermodynamic properties of SmB6.

La+3 effectiveness replacement on the ferrite material (Cu0,2Zn0,45LaxFe2-xO4 ) On the structural and electrical and magnetic features

NASA Astrophysics Data System (ADS)

Hussain, Farouq I.; Alaa Najem, Rusul

2018-05-01

Nano ferrite with chemical formula (Ni 0.35 Cu 0.2 Zn 0.45 Lax Fe 2-x O 4), were chemically collected utilizing sol-gel auto – combustion procedure for the values of (X=0.0, 0.025, 0.05 and 0.075). The prepared samples were calcined at (900°C) for (2h), the formation of ferrite was assured using (XRD) and (SEM) techniques. X-ray diffractometer result shows that ferrite have spinal cubic phase with a particle size ranging from (22-29 nm),the Lattice constant and density (ρx-ray) increased with La+3content while the porosity was noticed to decrease. And have been studied dielectric properties It was also observed that the value of the dielectric constant and the dielectric loss factor decreased by increasing the frequency. The increase in alternating conductivity (σa.c) was also observed with increasing frequency.

Effect of surfactant and mineralizer on the dielectric properties of zirconia nanocrsytals

NASA Astrophysics Data System (ADS)

Maheswari, A. Uma; Mohan, Sreedevi R.; Sivakumar, M.

2018-01-01

The combined effect of surfactants (PVP/CTAB) and alkaline mineralizers (NaOH/NH4OH) on dielectric properties of zirconia nanocrystals is analyzed. It is found that, the stabilization of zirconia tetramers by surfactants and the rate of hydroxyl ions released by alkaline mineralizers have significant impact on the dielectric properties of nanocrystals. The PVP capped tetramers form highly conducting grains with insulating boundaries, whereas the grains of CTAB capped tetramers are highly insulating with conducting grain boundaries, as revealed by Nyquist plots. Consequently, the space charge polarization would be quite large in highly conducting grains resulting in higher dielectric constant values at lower frequencies. The higher dielectric constant of PVP capped nanocrystals is due to greater tetragonal coordination of 3d5/2 and 3d3/2 electrons of Zr4+ ions than that of CTAB capped nanocrystals. Further, the surface oxygen vacancies of PVP samples are higher, resulting in a high space charge polarization. The ESR signal corresponding to F+ centers appears stronger for PVP/NH4OH nanocrystals. Moreover, the larger ESR line width of PVP/NH4OH nanocrystals corresponding to more oxygen vacancies is in accordance with the inference attained from the XPS analysis.

Modification of kinetic parameters of glycogen phosphorylase from mantle tissue of Mytilus galloprovincialis by a phosphorylation mechanism.

PubMed

San Juan Serrano, F; Fernández González, M; Sánchez López, J L; García Martín, L O

1995-09-01

Initial rate and affinity studies on mantle Mytilus phosphorylase a were carried out in order to find possible differences in its kinetic properties with respect to phosphorylase b. Phosphorylase a was not stimulated for any AMP concentrations. Michaelis constants (Km) are 0.05 mg/ml glycogen, 1.15 mM inorganic phosphate and 1.50 mM glucose-1-phosphate. The Kms for the substrates, in the direction of glycogen breakdown, are enhanced by non-saturating concentrations of cosubstrate, without reducing the apparent maximum velocity. First order and hyperbolic kinetics and values of the allosteric constant smaller than 2 were observed. These results suggest a catalytic mechanism different to that shown for mantle Mytilus phosphorylase b.

Dielectric and physiochemical study of binary mixture of nitrobenzene with toluene

NASA Astrophysics Data System (ADS)

Mohod, Ajay G.; Deshmukh, S. D.; Pattebahadur, K. L.; Undre, P. B.; Patil, S. S.; Khirade, P. W.

2018-05-01

This paper presents the study of binary mixture of Nitrobenzene (NB) with Toluene (TOL) for eleven different concentrations at room temperature. The determined Dielectric Constant (ɛ0) Density (ρ) and Refractive index (nD) values of binary mixture are used to calculate the excess properties i.e. Excess Dielectric Constant (ɛ0E), Excess Molar Volume (VmE), Excess Refractive Index (nDE) and Excess Molar Refraction (RmE) of mixture over the entire composition range and fitted to the Redlich-Kister equation. The Kirkwood Correlation Factor (geff) and other parameters were used to discuss the information about the orientation of dipoles and the solute-solvent interaction of binary mixture at molecular level over the entire range of concentration.

Artwork visualization using a solid-state lighting engine with controlled photochemical safety.

PubMed

Tuzikas, Arūnas; Žukauskas, Artūras; Vaicekauksas, Rimantas; Petrulis, Andrius; Vitta, Pranciškus; Shur, Michael

2014-07-14

A concept of a solid-state lighting engine for artwork-specific illumination with controlled photochemical safety is introduced. The engine is based on a tetrachromatic cluster of colored light-emitting diodes wirelessly controlled via an external smart device. By using an instantaneous dimming functionality, the driving software allows for maintaining the damage irradiance relevant to a particular type of photosensitive artwork material at a constant value, while varying the chromaticity and color rendition properties of the generated light. The effect of the constant damage irradiance on the visual impression from artworks is demonstrated for the lighting engine operating in three modes, such as selecting color temperature, tuning color saturating ability, and shifting chromaticity outside white light locus, respectively.

Heat capacity of molten halides.

PubMed

Redkin, Alexander A; Zaikov, Yurii P; Korzun, Iraida V; Reznitskikh, Olga G; Yaroslavtseva, Tatiana V; Kumkov, Sergey I

2015-01-15

The heat capacities of molten salts are very important for their practical use. Experimental investigation of this property is challenging because of the high temperatures involved and the corrosive nature of these materials. It is preferable to combine experimental investigations with empirical relationships, which allows for the evaluation of the heat capacity of molten salt mixtures. The isobaric molar heat capacities of all molten alkali and alkaline-earth halides were found to be constant for each group of salts. The value depends on the number of atoms in the salt, and the molar heat capacity per atom is constant for all molten halide salts with the exception of the lithium halides. The molar heat capacities of molten halides do not change when the anions are changed.

The nano-epsilon dot method for strain rate viscoelastic characterisation of soft biomaterials by spherical nano-indentation.

PubMed

Mattei, G; Gruca, G; Rijnveld, N; Ahluwalia, A

2015-10-01

Nano-indentation is widely used for probing the micromechanical properties of materials. Based on the indentation of surfaces using probes with a well-defined geometry, the elastic and viscoelastic constants of materials can be determined by relating indenter geometry and measured load and displacement to parameters which represent stress and deformation. Here we describe a method to derive the viscoelastic properties of soft hydrated materials at the micro-scale using constant strain rates and stress-free initial conditions. Using a new self-consistent definition of indentation stress and strain and corresponding unique depth-independent expression for indentation strain rate, the epsilon dot method, which is suitable for bulk compression testing, is transformed to nano-indentation. We demonstrate how two materials can be tested with a displacement controlled commercial nano-indentor using the nano-espilon dot method (nano-ε̇M) to give values of instantaneous and equilibrium elastic moduli and time constants with high precision. As samples are tested in stress-free initial conditions, the nano-ε̇M could be useful for characterising the micro-mechanical behaviour of soft materials such as hydrogels and biological tissues at cell length scales. Copyright © 2015 Elsevier Ltd. All rights reserved.

JAGUAR Procedures for Detonation Behavior of Silicon Containing Explosives

NASA Astrophysics Data System (ADS)

Stiel, Leonard; Baker, Ernest; Capellos, Christos; Poulos, William; Pincay, Jack

2007-06-01

Improved relationships for the thermodynamic properties of solid and liquid silicon and silicon oxide for use with JAGUAR thermo-chemical equation of state routines were developed in this study. Analyses of experimental melting temperature curves for silicon and silicon oxide indicated complex phase behavior and that improved coefficients were required for solid and liquid thermodynamic properties. Advanced optimization routines were utilized in conjunction with the experimental melting point data to establish volumetric coefficients for these substances. The new property libraries resulted in agreement with available experimental values, including Hugoniot data at elevated pressures. Detonation properties were calculated with JAGUAR using the revised property libraries for silicon containing explosives. Constants of the JWLB equation of state were established for varying extent of silicon reaction. Supporting thermal heat transfer analyses were conducted for varying silicon particle sizes to establish characteristic times for melting and silicon reaction.

Surface Dangling-Bond States and Band Lineups in Hydrogen-Terminated Si, Ge, and Ge/Si Nanowires

NASA Astrophysics Data System (ADS)

Kagimura, R.; Nunes, R. W.; Chacham, H.

2007-01-01

We report an ab initio study of the electronic properties of surface dangling-bond (SDB) states in hydrogen-terminated Si and Ge nanowires with diameters between 1 and 2 nm, Ge/Si nanowire heterostructures, and Si and Ge (111) surfaces. We find that the charge transition levels ɛ(+/-) of SDB states behave as a common energy reference among Si and Ge wires and Si/Ge heterostructures, at 4.3±0.1eV below the vacuum level. Calculations of ɛ(+/-) for isolated atoms indicate that this nearly constant value is a periodic-table atomic property.

A potential half-Heusler thermoelectric material ScAuSn: A first principle study

NASA Astrophysics Data System (ADS)

Joshi, H.; Rai, D. P.; Thapa, R. K.

2018-04-01

Density Functional Theory along with semi classical Boltzmann transport theory have been applied to study the electronic and thermoelectric property of the Heusler alloy ScAuSn. It has been found that ScAuSn is an indirect band gap semiconductor with a gap of 0.344 eV. The thermoelectric properties such as electrical conductivity (σ), Seebeck coefficient (S), electronic thermal conductivity (κ) etc. are reported as a function of chemical potential in the region ± 2.0 eV, with respect to constant temperature. The calculated ZT value is almost equal to 1, thus making ScAuSn a potential thermoelectric candidate.

Physicochemical properties of binary solutions of propylene carbonate-acetonitrile in the range of 253.15-313.15 K

NASA Astrophysics Data System (ADS)

Tyunina, E. Yu.; Chekunova, M. D.

2017-05-01

The density, dynamic viscosity, and dielectric constant of propylene carbonate solutions with acetonitrile are measured over the composition of a mixed solvent at temperatures of 253.15, 273.15, 293.15, and 313.15 K. The molar volume, molar viscosity, and molar capacity of a mixture of propylene carbonate-acetonitrile and an excess amount of it are calculated. The effect the temperature and composition of the mixture have on the excess molar properties is discussed. A linear correlation is observed between the values of the molar fluidity, capacity, polarization, and molar volume of the studied system.

Thermo physical Properties of Multiferroic Rare Earth Manganite GdMnO3

NASA Astrophysics Data System (ADS)

Choithrani, Renu; Gaur, N. K.

2008-04-01

We have investigated the thermophysical properties of multiferroic rare earth manganite GdMnO3 in the temperature range 15 K⩽T⩽300 K. We have applied interatomic potential to study the Specific heat (C) as a function of temperature. The calculated Specific heat values are closer to the available experimental data. At room temperature, the orthorhombic GdMnO3 phase is indicative of a strong Jahn-Teller distortion. In addition, we have reported the cohesive energy (φ), molecular force constant (f), compressibility (β), Restrahalen frequency (ν0), Debye temperature (ΘD) and Groneisen parameter (γ) at temperature 15 K⩽T⩽300 K.

Table and Charts of Equilibrium Normal-shock Properties for Pure Hydrogen with Velocities to 70 km/sec. Revised.

NASA Technical Reports Server (NTRS)

Miller, C. G., III; Wilder, S. E.

1976-01-01

Errors found in the original edition are corrected. Refinement was made in procedures for solving the conservation relations for an incident (moving), standing, and reflected normal shock, as well as in computational methods for determining thermochemical-equilibrium hydrogen properties. A six-species hydrogen model replaces the original four-species model, and the heat of formation and spectroscopic constants used in this six-species model are listed in appendix A. In appendix B, comparisons are made between a number of methods for determining equilibrium thermodynamic properties for hydrogen for several values of pressure and temperatures to 50000 K. A comparison is also performed between the present method and a second method for determining thermodynamic properties and flow velocity behind an incident shock into pure hydrogen and behind a reflected shock.

Optical constants, dispersion energy parameters and dielectric properties of ultra-smooth nanocrystalline BiVO4 thin films prepared by rf-magnetron sputtering

NASA Astrophysics Data System (ADS)

Sarkar, S.; Das, N. S.; Chattopadhyay, K. K.

2014-07-01

BiVO4 thin films have been prepared through radio frequency (rf) magnetron sputtering of a pre-fabricated BiVO4 target on ITO coated glass (ITO-glass) substrate and bare glass substrates. BiVO4 target material was prepared through solid-state reaction method by heating Bi2O3 and V2O5 mixture at 800 °C for 8 h. The films were characterized by X-ray diffraction, UV-Vis spectroscopy, LCR meter, field emission scanning electron microscopy, transmission electron microscopy and atomic force microscopy. BiVO4 thin films deposited on the ITO-glass substrate are much smoother compared to the thin films prepared on bare glass substrate. The rms surface roughness calculated from the AFM images comes out to be 0.74 nm and 4.2 nm for the films deposited on the ITO-glass substrate and bare glass substrate for the deposition time 150 min respectively. Optical constants and energy dispersion parameters of these extra-smooth BiVO4 thin films have been investigated in detail. Dielectric properties of the BiVO4 thin films on ITO-glass substrate were also investigated. The frequency dependence of dielectric constant of the BiVO4 thin films has been measured in the frequency range from 20 Hz to 2 MHz. It was found that the dielectric constant increased from 145 to 343 at 20 Hz as the film thickness increased from 90 nm to 145 nm (deposition time increased from 60 min to 150 min). It shows higher dielectric constant compared to the literature value of BiVO4.

Thermophysical Properties of Cold and Vacuum Plasma Sprayed Cu-Cr-X Alloys, NiAl and NiCrAlY Coatings. Part 2; Specific Heat Capacity

NASA Technical Reports Server (NTRS)

Raj, S. V.

2017-01-01

Part I of the paper discussed the temperature dependencies of the electrical resistivities, thermal conductivities, thermal diffusivities and total hemispherical emissivities of several vacuum plasma sprayed (VPS) and cold sprayed copper alloy monolithic coatings, VPS NiAl, VPS NiCrAlY, extruded GRCop-84 and as-cast Cu-17(wt.%)Cr-5%Al. Part II discusses the temperature dependencies of the constant pressure specific heat capacities, CP, of these coatings. The data were empirically were regression-fitted with the equation: CP = AT4 + BT3 + CT2 + DT +E where T is the absolute temperature and A, B, C, D and E are regression constants. The temperature dependencies of the molar enthalpy, molar entropy and Gibbs molar free energy determined from experimental values of molar specific heat capacity are reported. Calculated values of CP using the Neumann-Kopp (NK) rule were in poor agreement with experimental data. Instead, a modification of the Neumann-Kopp rule was found to predict values closer to the experimental data with an absolute deviation less than 6.5%. The specific molar heat capacities for all the alloys did not agree with the Dulong-Petit law, and CP is greater than 3R, where R is the universal gas constant, were measured for all the alloys except NiAl for which CP is less than 3R at all temperatures.

Structural and dielectric properties of La and Ni-doped M-type BaFe{sub 12}O{sub 19} ceramics

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

Sharma, Poorva; Varshney, Dinesh, E-mail: vdinesh33@rediffmail.com, E-mail: dubea89@yahoo.com; Kumar, Ashwini

2016-05-23

BaFe{sub 12}O{sub 19} and Ba{sub 0.98}La{sub 0.02}Fe{sub 12-x}Ni{sub x}O{sub 19} (x = 0.02, 0.05) samples synthesized using solid-state reaction route crystallizes in hexagonal structure with space group P6{sub 3}/mmc as revealed from X-ray diffraction. A Raman spectrum shows seven strong and sharp modes at 291.9 (A{sub 1g}), 410.4 (E{sub 2g}), 496.09 (A{sub 1g}), 611.3 (E{sub 2g}), 681(A{sub 1g}), 1048.0 (A{sub 1g}+A{sub 1g}) and 1313.3 cm{sup −1} (A{sub 1g}+E{sub 2g}), identifying the presence of barium hexaferrite phase. The higher values of the dielectric constant at lower frequency and lower values at higher frequency indicate the dispersion due to interfacial polarization. Dielectricmore » constant decreases as the doping concentration of Ni increases due to increase in band gap. A resonance peak has been observed in all three sample and is attributed to the fact that hopping frequency of charge carrier matches well with the frequency of the applied field. Henceforth, Ba{sub 0.98}La{sub 0.02}Fe{sub 12-x}Ni{sub x}O{sub 19} (x = 0.02, 0.05) is suitable novel materials for microwave application with low dielectric constant and dielectric loss values.« less

Thermophysical Properties of Cold- and Vacuum Plasma-Sprayed Cu-Cr-X Alloys, NiAl and NiCrAlY Coatings II: Specific Heat Capacity

NASA Astrophysics Data System (ADS)

Raj, S. V.

2017-11-01

Part I of the paper discussed the temperature dependencies of the electrical resistivities, thermal conductivities, thermal diffusivities and total hemispherical emissivities of several vacuum plasma-sprayed (VPS) and cold-sprayed (CS) copper alloy monolithic coatings, VPS NiAl, VPS NiCrAlY, extruded GRCop-84 and as-cast Cu-17(wt.%)Cr-5%Al. Part II discusses the temperature dependencies of the constant-pressure specific heat capacities, C P, of these coatings. The data were empirically regression-fitted with the equation: \\varvec{C}_{P} = {AT}^{4} + {BT}^{3} + {CT}^{2} + DT + \\varvec{E}where T is the absolute temperature and A, B, C, D and E are regression constants. The temperature dependencies of the molar enthalpy, molar entropy and Gibbs molar free energy determined from experimental values of molar specific heat capacity are reported. Calculated values of C P using the Neumann-Kopp (NK) rule were in poor agreement with experimental data. Instead, a modification of the NK rule was found to predict values closer to the experimental data with an absolute deviation less than 6.5%. The specific molar heat capacities for all the alloys did not agree with the Dulong-Petit law, and C P > 3 R, where R is the universal gas constant, were measured for all the alloys except NiAl for which C P < 3 R at all temperatures.

ProteomeVis: a web app for exploration of protein properties from structure to sequence evolution across organisms' proteomes.

PubMed

Razban, Rostam M; Gilson, Amy I; Durfee, Niamh; Strobelt, Hendrik; Dinkla, Kasper; Choi, Jeong-Mo; Pfister, Hanspeter; Shakhnovich, Eugene I

2018-05-08

Protein evolution spans time scales and its effects span the length of an organism. A web app named ProteomeVis is developed to provide a comprehensive view of protein evolution in the S. cerevisiae and E. coli proteomes. ProteomeVis interactively creates protein chain graphs, where edges between nodes represent structure and sequence similarities within user-defined ranges, to study the long time scale effects of protein structure evolution. The short time scale effects of protein sequence evolution are studied by sequence evolutionary rate (ER) correlation analyses with protein properties that span from the molecular to the organismal level. We demonstrate the utility and versatility of ProteomeVis by investigating the distribution of edges per node in organismal protein chain universe graphs (oPCUGs) and putative ER determinants. S. cerevisiae and E. coli oPCUGs are scale-free with scaling constants of 1.79 and 1.56, respectively. Both scaling constants can be explained by a previously reported theoretical model describing protein structure evolution (Dokholyan et al., 2002). Protein abundance most strongly correlates with ER among properties in ProteomeVis, with Spearman correlations of -0.49 (p-value<10-10) and -0.46 (p-value<10-10) for S. cerevisiae and E. coli, respectively. This result is consistent with previous reports that found protein expression to be the most important ER determinant (Zhang and Yang, 2015). ProteomeVis is freely accessible at http://proteomevis.chem.harvard.edu. Supplementary data are available at Bioinformatics. shakhnovich@chemistry.harvard.edu.

The Hubble Constant.

PubMed

Jackson, Neal

2015-01-01

I review the current state of determinations of the Hubble constant, which gives the length scale of the Universe by relating the expansion velocity of objects to their distance. There are two broad categories of measurements. The first uses individual astrophysical objects which have some property that allows their intrinsic luminosity or size to be determined, or allows the determination of their distance by geometric means. The second category comprises the use of all-sky cosmic microwave background, or correlations between large samples of galaxies, to determine information about the geometry of the Universe and hence the Hubble constant, typically in a combination with other cosmological parameters. Many, but not all, object-based measurements give H 0 values of around 72-74 km s -1 Mpc -1 , with typical errors of 2-3 km s -1 Mpc -1 . This is in mild discrepancy with CMB-based measurements, in particular those from the Planck satellite, which give values of 67-68 km s -1 Mpc -1 and typical errors of 1-2 km s -1 Mpc -1 . The size of the remaining systematics indicate that accuracy rather than precision is the remaining problem in a good determination of the Hubble constant. Whether a discrepancy exists, and whether new physics is needed to resolve it, depends on details of the systematics of the object-based methods, and also on the assumptions about other cosmological parameters and which datasets are combined in the case of the all-sky methods.

Galaxy Formation Efficiency and the Multiverse Explanation of the Cosmological Constant with EAGLE Simulations

NASA Astrophysics Data System (ADS)

Barnes, Luke A.; Elahi, Pascal J.; Salcido, Jaime; Bower, Richard G.; Lewis, Geraint F.; Theuns, Tom; Schaller, Matthieu; Crain, Robert A.; Schaye, Joop

2018-04-01

Models of the very early universe, including inflationary models, are argued to produce varying universe domains with different values of fundamental constants and cosmic parameters. Using the cosmological hydrodynamical simulation code from the EAGLE collaboration, we investigate the effect of the cosmological constant on the formation of galaxies and stars. We simulate universes with values of the cosmological constant ranging from Λ = 0 to Λ0 × 300, where Λ0 is the value of the cosmological constant in our Universe. Because the global star formation rate in our Universe peaks at t = 3.5 Gyr, before the onset of accelerating expansion, increases in Λ of even an order of magnitude have only a small effect on the star formation history and efficiency of the universe. We use our simulations to predict the observed value of the cosmological constant, given a measure of the multiverse. Whether the cosmological constant is successfully predicted depends crucially on the measure. The impact of the cosmological constant on the formation of structure in the universe does not seem to be a sharp enough function of Λ to explain its observed value alone.

Galaxy formation efficiency and the multiverse explanation of the cosmological constant with EAGLE simulations

NASA Astrophysics Data System (ADS)

Barnes, Luke A.; Elahi, Pascal J.; Salcido, Jaime; Bower, Richard G.; Lewis, Geraint F.; Theuns, Tom; Schaller, Matthieu; Crain, Robert A.; Schaye, Joop

2018-07-01

Models of the very early Universe, including inflationary models, are argued to produce varying universe domains with different values of fundamental constants and cosmic parameters. Using the cosmological hydrodynamical simulation code from the EAGLE collaboration, we investigate the effect of the cosmological constant on the formation of galaxies and stars. We simulate universes with values of the cosmological constant ranging from Λ = 0 to Λ0 × 300, where Λ0 is the value of the cosmological constant in our Universe. Because the global star formation rate in our Universe peaks at t = 3.5 Gyr, before the onset of accelerating expansion, increases in Λ of even an order of magnitude have only a small effect on the star formation history and efficiency of the universe. We use our simulations to predict the observed value of the cosmological constant, given a measure of the multiverse. Whether the cosmological constant is successfully predicted depends crucially on the measure. The impact of the cosmological constant on the formation of structure in the universe does not seem to be a sharp enough function of Λ to explain its observed value alone.

Thermal equation of state of silicon carbide

NASA Astrophysics Data System (ADS)

Wang, Yuejian; Liu, Zhi T. Y.; Khare, Sanjay V.; Collins, Sean Andrew; Zhang, Jianzhong; Wang, Liping; Zhao, Yusheng

2016-02-01

A large volume press coupled with in-situ energy-dispersive synchrotron X-ray was used to probe the change of silicon carbide (SiC) under high pressure and temperature (P-T) up to 8.1 GPa and 1100 K. The obtained pressure-volume-temperature data were fitted to a modified high-T Birch-Murnaghan equation of state, yielding values of a series of thermo-elastic parameters, such as the ambient bulk modulus KTo = 237(2) GPa, temperature derivative of the bulk modulus at a constant pressure (∂K/∂T)P = -0.037(4) GPa K-1, volumetric thermal expansivity α(0, T) = a + bT with a = 5.77(1) × 10-6 K-1 and b = 1.36(2) × 10-8 K-2, and pressure derivative of the thermal expansion at a constant temperature (∂α/∂P)T = 6.53 ± 0.64 × 10-7 K-1 GPa-1. Furthermore, we found the temperature derivative of the bulk modulus at a constant volume, (∂KT/∂T)V, equal to -0.028(4) GPa K-1 by using a thermal pressure approach. In addition, the elastic properties of SiC were determined by density functional theory through the calculation of Helmholtz free energy. The computed results generally agree well with the experimentally determined values.

Thermal equation of state of silicon carbide

DOE PAGES

Wang, Yuejian; Liu, Zhi T. Y.; Khare, Sanjay V.; ...

2016-02-11

A large volume press coupled with in-situ energy-dispersive synchrotron X-ray was used to probe the change of silicon carbide (SiC) under high pressure and temperature (P-T) up to 8.1 GPa and 1100 K. The obtained pressure–volume–temperature (P-V-T) data were fitted to a modified high-T Birch-Murnaghan equation of state, yielding values of a series of thermo-elastic parameters, such as, the ambient bulk modulus K To = 237(2) GPa, temperature derivative of bulk modulus at constant pressure (∂K/∂T)P = -0.037(4) GPa K -1, volumetric thermal expansivity α(0, T)=a+bT with a = 5.77(1)×10 -6 K -1 and b = 1.36(2)×10 -8 K -2,more » and pressure derivative of thermal expansion at constant temperature (∂α/∂P) T =6.53±0.64×10 -7 K -1GPa -1. Furthermore, we found the temperature derivative of bulk modulus at constant volume, (∂K T/∂T) V, equal to -0.028(4) GPa K -1 by using a thermal pressure approach. In addition, the elastic properties of SiC were determined by density functional theory through the calculation of Helmholtz free energy. Lastly, the computed results generally agree well with the experimental values.« less

A molecular dynamics simulation study of chloroform

NASA Astrophysics Data System (ADS)

Tironi, Ilario G.; van Gunsteren, Wilfred F.

Three different chloroform models have been investigated using molecular dynamics computer simulation. The thermodynamic, structural and dynamic properties of the various models were investigated in detail. In particular, the potential energies, diffusion coefficients and rotational correlation times obtained for each model are compared with experiment. It is found that the theory of rotational Brownian motion fails in describing the rotational diffusion of chloroform. The force field of Dietz and Heinzinger was found to give good overall agreement with experiment. An extended investigation of this chloroform model has been performed. Values are reported for the isothermal compressibility, the thermal expansion coefficient and the constant volume heat capacity. The values agree well with experiment. The static and frequency dependent dielectric permittivity were computed from a 1·2 ns simulation conducted under reaction field boundary conditions. Considering the fact that the model is rigid with fixed partial charges, the static dielectric constant and Debye relaxation time compare well with experiment. From the same simulation the shear viscosity was computed using the off-diagonal elements of the pressure tensor, both via an Einstein type relation and via a Green-Kubo equation. The calculated viscosities show good agreement with experimental values. The excess Helmholtz energy is calculated using the thermodynamic integration technique and simulations of 50 and 80 ps. The value obtained for the excess Helmholtz energy matches the theoretical value within a few per cent.

PZT/PLZT - elastomer composites with improved piezoelectric voltage coefficient

NASA Astrophysics Data System (ADS)

Harikrishnan, K.; Bavbande, D. V.; Mohan, Dhirendra; Manoharan, B.; Prasad, M. R. S.; Kalyanakrishnan, G.

2018-02-01

Lead Zirconate Titanate (PZT) and Lanthanum-modified Lead Zirconate Titanate (PLZT) ceramic sensor materials are widely used because of their excellent piezoelectric coefficients. These materials are brittle, high density and have low achievable piezoelectric voltage coefficients. The density of the sintered ceramics shall be reduced by burnable polymeric sponge method. The achievable porosity level in this case is nearly 60 - 90%. However, the porous ceramic structure with 3-3 connectivity produced by this method is very fragile in nature. The strength of the porous structure is improved with Sylgard®-184 (silicone elastomer) by vacuum impregnation method maintaining the dynamic vacuum level in the range of -650 mm Hg. The elastomer Sylgard®-184 is having low density, low dielectric constant and high compliance (as a resultant stiffness of the composites is increased). To obtain a net dipole moment, the impregnated ceramic composites were subjected to poling treatment with varying conditions of D.C. field and temperature. The properties of the poled PZT/PLZT - elastomer composites were characterized with LCR meter for measuring the dielectric constant values (k), d33 meter used for measuring piezo-electric charge coefficient values (d33) and piezo-electric voltage coefficient (g33) values which were derived from d33 values. The voltage coefficient (g33) values of these composites are increased by 10 fold as compared to the conventional solid ceramics demonstrates that it is possible to fabricate a conformable detector.

Microwave dielectric properties of BaO-2CeO{sub 2}-nTiO{sub 2} ceramics

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

Sreemoolanadhan, H.; Sebastian, M.T.; Ratheesh, R.

2004-11-01

The BaO-2CeO{sub 2}-nTiO{sub 2} ceramics with n=3, 4 and 5 have been prepared with CeO{sub 2} as starting material. The ceramics have been characterized using scanning electron microscopy, X-ray diffraction, Raman and X-ray photoelectron spectroscopy techniques. The microwave dielectric properties have been measured using standard dielectric resonator techniques. BaO-2CeO{sub 2}-3TiO{sub 2} (123), BaO-2CeO{sub 2}-4TiO{sub 2} (124) and BaO-2CeO{sub 2}-5TiO{sub 2} (125) ceramics showed dielectric constants of 38, 27 and 32, respectively. All the ceramics showed fairly good unloaded Q-factors. 124 and 125 compounds exhibited low {tau}f values, while 123 showed a high {tau}f value.

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

Kakade, S. G., E-mail: sundipkakade@gmail.com, E-mail: ydk@physics.unipune.ac.in; Department of Physics, Sir Parashurambhau College, Pune-411 030; Kambale, R. C.

Cobalt ferrite (CoFe{sub 2}O{sub 4}) shown to be promising candidate for applications such as high-density magnetic recording, enhanced memory storage, magnetic fluids and catalysts. Utility of ferrite nanoparticles depends on its size, dispersibility in solutions, and magnetic properties. We have investigated the structural properties of synthesized cobalt ferrite nanoparticles synthesized by sol gel auto combustion for uncontrolled, acidic, neutral and basic pH values. X-ray diffraction (XRD) study confirms the cubic spinel phase formation with lattice constant 8.38 Å. In this study, we have optimized the pH value to synthesize homogenous cobalt ferrite nanoparticles with enhanced magnetic behavior. The surface morphologymore » has been investigated by employing SEM images and the confirmation of spinel ferrite was also supported by using IR spectroscopy. Magnetic measurements for CoFe{sub 2}O{sub 4} compositions (with pH <1, pH = 3, 7, 10) were investigated using VSM measurements.« less

On fractal properties of arterial trees.

PubMed

Zamir, M

1999-04-21

The question of fractal properties of arterial trees is considered in light of data from the extensive tree structure of the right coronary artery of a human heart. Because of the highly non-uniform structure of this tree, the study focuses on the purely geometrical rather than statistical aspects of fractal properties. The large number of arterial bifurcations comprising the tree were found to have a mixed degree of asymmetry at all levels of the tree, including the depth of the tree where it has been generally supposed that they would be symmetrical. Cross-sectional area ratios of daughter to parent vessels were also found to be highly mixed at all levels, having values both above and below 1.0, rather than consistently above as has been generally supposed in the past. Calculated values of the power law index which describes the theoretical relation between the diameters of the three vessel segments at an arterial bifurcation were found to range far beyond the two values associated with the cube and square laws, and not clearly favoring one or the other. On the whole the tree structure was found to have what we have termed "pseudo-fractal" properties, in the sense that vessels of different calibers displayed the same branching pattern but with a range of values of the branching parameters. The results suggest that a higher degree of fractal character, one in which the branching parameters are constant throughout the tree structure, is unlikely to be attained in non-uniform vascular structures. Copyright 1999 Academic Press.

Improved High-Frequency Ultrasound Corneal Biometric Accuracy by Micrometer-Resolution Acoustic-Property Maps of the Cornea.

PubMed

Rohrbach, Daniel; Silverman, Ronald H; Chun, Dan; Lloyd, Harriet O; Urs, Raksha; Mamou, Jonathan

2018-04-01

Mapping of epithelial thickness (ET) is useful for detection of keratoconus, a disease characterized by corneal thinning and bulging in which epithelial thinning occurs over the apex. In prior clinical studies, optical coherence tomography (OCT) measurements of ET were systematically thinner than those obtained by 40-MHz high-frequency ultrasound (HFU) where a constant speed of sound ( c ) of 1636 m/s was used for all corneal layers. The purpose of this work was to study the acoustic properties, that is, c , acoustic impedance ( Z ), and attenuation ( α ) of the corneal epithelium and stroma independently using a scanning acoustic microscope (SAM) to investigate the discrepancy between OCT and HFU estimates of ET. Twelve unfixed pig corneas were snap-frozen and 6-μm sections were scanned using a custom-built SAM with an F-1.08, 500-MHz transducer and a 264-MHz bandwidth. Two-dimensional maps of c , Z , and α with a spatial resolution of 4 μm were derived. SAM showed that the value of c in the epithelium (i.e., 1548 ± 18 m/s) is substantially lower than the value of c in the stroma (i.e., 1686 ± 33 m/s). SAM results demonstrated that the assumption of a constant value of c for all corneal layers is incorrect and explains the prior discrepancy between OCT and HFU ET determinations. The findings of this study have important implications for HFU-based ET measurements and will improve future keratoconus diagnosis by providing more-accurate ET estimates.

Global solutions to the equation of thermoelasticity with fading memory

NASA Astrophysics Data System (ADS)

Okada, Mari; Kawashima, Shuichi

2017-07-01

We consider the initial-history value problem for the one-dimensional equation of thermoelasticity with fading memory. It is proved that if the data are smooth and small, then a unique smooth solution exists globally in time and converges to the constant equilibrium state as time goes to infinity. Our proof is based on a technical energy method which makes use of the strict convexity of the entropy function and the properties of strongly positive definite kernels.

Temperature measurement in a gas turbine engine combustor

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

DeSilva, Upul

A method and system for determining a temperature of a working gas passing through a passage to a turbine section of a gas turbine engine. The method includes identifying an acoustic frequency at a first location in the engine upstream from the turbine section, and using the acoustic frequency for determining a first temperature value at the first location that is directly proportional to the acoustic frequency and a calculated constant value. A second temperature of the working gas is determined at a second location in the engine and, using the second temperature, a back calculation is performed to determinemore » a temperature value for the working gas at the first location. The first temperature value is compared to the back calculated temperature value to change the calculated constant value to a recalculated constant value. Subsequent first temperature values at the first location may be determined based on the recalculated constant value.« less

Autofluorescence dynamics during reperfusion following long-term renal ischemia in a rat model

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

Raman, R N; Pivetti, C D; Matthews, D L

2008-02-08

Optical properties of near-surface kidney tissue were monitored in order to assess response during reperfusion to long (20 minutes) versus prolonged (150 minutes) ischemia in an in vivo rat model. Specifically, autofluorescence images of the exposed surfaces of both the normal and the ischemic kidneys were acquired during both injury and reperfusion alternately under 355 nm and 266 nm excitations. The temporal profile of the emission of the injured kidney during the reperfusion phase under 355 nm excitation was normalized to that under 266 nm as a means to account for changes in tissue optical properties independent of ischemia asmore » well as changes in the illumination/collection geometrical parameters in future clinical implementation of this technique using a hand-held probe. The scattered excitation light signal was also evaluated as a reference signal and found to be inadequate. Characteristic time constants were extracted using fit to a relaxation model and found to have larger mean values following 150 minutes of injury. The mean values were then compared with the outcome of a chronic survival study where the control kidney had been removed. Rat kidneys exhibiting longer time constants were much more likely to fail. This may lead to a method to assess kidney viability and predict its ability to recover in the initial period following transplantation or resuscitation.« less

Dielectric constant estimation of the uppermost Basal Unit layer in the martian Boreales Scopuli region

NASA Astrophysics Data System (ADS)

Lauro, Sebastian E.; Mattei, Elisabetta; Soldovieri, Francesco; Pettinelli, Elena; Orosei, Roberto; Vannaroni, Giuliano

2012-05-01

An electromagnetic inversion model has been applied to echoes from the subsurface sounding Shallow Radar (SHARAD) to retrieve the dielectric properties of the uppermost Basal Unit (BU) beneath the North Polar Layered Deposits of Mars. SHARAD data have been carefully selected to satisfy the assumption of the inversion model which requires a stratigraphy consisting of mostly plane parallel layers. The resulting values of the dielectric constant have been interpreted in terms of a variable percentage of dust in an ice-dust mixture through the use of a mixing model for dielectric properties. The resulting dust content exceeds 65%, reaching perhaps 95%, depending on the permittivity values assumed for the dust. Such a concentration is higher than that obtained by Selvans et al. (Selvans, M.M., Plaut, J.J., Aharonson, O. [2010]. J. Geophys. Res, 115, E09003). This discrepancy could be justified considering that our observations refer to the uppermost BU layer, whereas Selvans et al. (Selvans, M.M., Plaut, J.J., Aharonson, O. [2010]. J. Geophys. Res, 115, E09003) probed the BU full thickness. Moreover, if the BU is considered spatially inhomogeneous, with very different dust content and thickness (Tanaka, K.L., Skinner, J.A., Fortezzo, C.M., Herkenhoff, K.E., Rodriguez, J.A.P., Bourke, M.C., Kolb, E.J., Okubo, C.H. [2008]. Icarus, 196, 318-358), the discrepancy could be furtherly reconciled.

Water and tissue equivalence properties of biological materials for photons, electrons, protons and alpha particles in the energy region 10 keV-1 GeV: a comparative study.

PubMed

Kurudirek, Murat

2016-09-01

To compare some biological materials in respect to the water and tissue equivalence properties for photon, electron, proton and alpha particle interactions as means of the effective atomic number (Zeff) and electron density (Ne). A Z-wise interpolation procedure has been adopted for calculation of Zeff using the mass attenuation coefficients for photons and the mass stopping powers for charged particles. At relatively low energies (100 keV-3 MeV), Zeff and Ne for photons and electrons were found to be constant while they vary much more for protons and alpha particles. In contrast, Zeff and Ne for protons and alpha particles were found to be constant after 3 MeV whereas for photons and electrons they were found to increase with the increasing energy. Also, muscle eq. liquid (with sucrose) have Zeff and Ne values close to the Muscle Skeletal (ICRP) and Muscle Striated (ICRU) within low relative differences below 9%. Muscle eq. liquid (without sucrose) have Zeff and Ne values close to the Muscle Skeletal (ICRP) and Muscle Striated (ICRU) with difference below 10%. The reported data should be useful in determining best water as well as tissue equivalent materials for photon, electron, proton and alpha particle interactions.

Properties of the new high Tc materials - An analysis based on fermiology

NASA Astrophysics Data System (ADS)

Kresin, V. Z.; Deutscher, G.; Wolf, S. A.

1989-03-01

A small value of the Fermi energy, E(f), in the new Tc oxides and its consequences are the subject of this study. It is shown that the small value of Ef allows separation of the electronic contribution to the heat capacity in the high-temperature region between E(f)kB and theta(D) to determine the value of the electron-phonon coupling constant lambda. The linear temperature dependence of the normal resistance is mainly due to a large anisotropy of the system. A small value of E(f) allows the lattice contribution to the thermal conductivity to play a dominant role. A strong electron-phonon coupling is manifested in the increase of the thermal conductivity in the region T lower than Tc, and the appearance of such coupling is also connected with a small value of E(f).

Effect of substrate temperature on magnetic properties of MnFe2O4 thin films

NASA Astrophysics Data System (ADS)

Rajagiri, Prabhu; Sahu, B. N.; Venkataramani, N.; Prasad, Shiva; Krishnan, R.

2018-05-01

MnFe2O4 thin films were pulsed laser deposited on to quartz substrate from room temperature (RT) to 650 °C in a pure argon environment. Temperature dependence of spontaneous magnetization (4πMS) was measured on these films from 10 K to 350 K using a vibrating sample magnetometer. Ferromagnetic resonance (FMR) study was also carried out at 300 K. The exchange stiffness constant (D) values were obtained by fitting the 4πMS data to the Bloch's equation. The D values of the films thus found decreases while the 4πMS value increases, though non-monotonically, with the increase in TS and tend to reach bulk values at TS = 650 °C. The variation in D and 4πMS values of the films are explained based on the degree of inversion and oxidation state of cations in thin films.

Rogue waves of the Kundu-Eckhaus equation in a chaotic wave field.

PubMed

Bayindir, Cihan

2016-03-01

In this paper we study the properties of the chaotic wave fields generated in the frame of the Kundu-Eckhaus equation (KEE). Modulation instability results in a chaotic wave field which exhibits small-scale filaments with a free propagation constant, k. The average velocity of the filaments is approximately given by the average group velocity calculated from the dispersion relation for the plane-wave solution; however, direction of propagation is controlled by the β parameter, the constant in front of the Raman-effect term. We have also calculated the probabilities of the rogue wave occurrence for various values of propagation constant k and showed that the probability of rogue wave occurrence depends on k. Additionally, we have showed that the probability of rogue wave occurrence significantly depends on the quintic and the Raman-effect nonlinear terms of the KEE. Statistical comparisons between the KEE and the cubic nonlinear Schrödinger equation have also been presented.

Electron-phonon coupling in superconducting β-PdBi{sub 2}

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

Sharma, Ramesh; Dwivedi, Shalini; Sharma, Yamini, E-mail: sharma.yamini62@gmail.com

2015-06-24

We have studied the electronic, transport and vibrational properties of low temperature superconductor β-PdBi{sub 2}. The band manifold clearly demonstrates the 2D-layered structure with multiple gaps. The intersection of bands at E{sub F} in the Γ-P, Γ-N directions gives rise to complicated Fermi surface topology, which contains quite complicated multiple connected sheets, as well as hole and electron-like pockets. From the low temperature specific heat, we have estimated the electron-phonon coupling constant λ{sub el-ph} which has a very high value of 3.66. The vibrational properties clearly illustrates that the strong coupling makes the lattice unstable. The calculated properties confirm thatmore » β-PdBi{sub 2} is an intermediate coupling superconductor.« less

Superconducting and magnetic properties of RBa/sub 2/Cu/sub 3/O/sub 7-//sub x/ compounds

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

Shaheen, S.A.; Jisrawi, N.; Lee, Y.H.

Superconducting properties of RBa/sub 2/Cu/sub 3/O/sub 7-//sub x/ compounds (R = Y, La, Nd, Sm, Eu, Gd, Dy, Ho, Er, Tm, and Yb) have been studied by dc electrical resistivity and ac magnetic susceptibility techniques. Except for R = La, which is superconducting below 50 K, RBa/sub 2/Cu/sub 3/O/sub 7-//sub x/ compounds exhibit sharp resistive and inductive transitions in the 90-K range. The nearly constant value of T/sub c/ for magnetic R ions indicates a very weak interaction between R ions, as anticipated from the known crystal structure of these materials. The effects of annealing in oxygen and argon, andmore » air quenching, on the superconducting properties are also discussed.« less

Magnetic properties of Zn0.9(Mn0.05,Ni0.05)O nanoparticle: Experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Mounkachi, O.; Lakhal, M.; Labrim, H.; Hamedoun, M.; Benyoussef, A.; El Kenz, A.; Loulidi, M.; Bhihi, M.

2012-06-01

The crystalline and magnetic properties of 5% Mn and 5% Ni co-doped nanocrystalline ZnO particles, obtained by the co-precipitation method, are performed. X-ray diffraction data revealed that Zn0.90Mn0.05Ni0.05O crystallizes in the monophasic wurtzite structure. DC magnetization measurement showed that the samples are paramagnetic at room temperature. However, a large increase in the magnetization is observed below 50 K. This behavior, along with the negative value of Weiss constant obtained from the linear fit of magnetic susceptibility data below room temperature, indicates ferrimagnetic behavior. The ferrimagnetic properties observed at low temperature are explained and confirmed from ab-initio calculations using the Korringa-Kohn-Rostoker method combined with the coherent potential approximation.

Mechanical Properties of SiC, Al2O3 Reinforced Aluminium 6061-T6 Hybrid Matrix Composite

NASA Astrophysics Data System (ADS)

Murugan, S. Senthil; Jegan, V.; Velmurugan, M.

2018-04-01

This paper contains the investigation of tensile, compression and impact characterization of SiC, Al2O3 reinforced Aluminium 6061-T6 matrix hybrid composite. Hybrid matrix composite fabrication was done by stir casting method. An attempt has been made by keeping Al2O3 percentage (7%) constant and increasing SiC percentage (10, 15, and 20%). After fabricating, the samples were prepared and tested to find out the various mechanical properties like tensile, compressive, and impact strength of the developed composites of different weight % of silicon carbide and Alumina in Aluminium alloy. The main objective of the study is to compare the values obtained and choose the best composition of the hybrid matrix composite from the mechanical properties point of view.

A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane.

PubMed

Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

2013-05-14

We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material has a considerable optical anisotropy.

Extreme events in total ozone over Arosa - Part 1: Application of extreme value theory

NASA Astrophysics Data System (ADS)

Rieder, H. E.; Staehelin, J.; Maeder, J. A.; Peter, T.; Ribatet, M.; Davison, A. C.; Stübi, R.; Weihs, P.; Holawe, F.

2010-10-01

In this study ideas from extreme value theory are for the first time applied in the field of stratospheric ozone research, because statistical analysis showed that previously used concepts assuming a Gaussian distribution (e.g. fixed deviations from mean values) of total ozone data do not adequately address the structure of the extremes. We show that statistical extreme value methods are appropriate to identify ozone extremes and to describe the tails of the Arosa (Switzerland) total ozone time series. In order to accommodate the seasonal cycle in total ozone, a daily moving threshold was determined and used, with tools from extreme value theory, to analyse the frequency of days with extreme low (termed ELOs) and high (termed EHOs) total ozone at Arosa. The analysis shows that the Generalized Pareto Distribution (GPD) provides an appropriate model for the frequency distribution of total ozone above or below a mathematically well-defined threshold, thus providing a statistical description of ELOs and EHOs. The results show an increase in ELOs and a decrease in EHOs during the last decades. The fitted model represents the tails of the total ozone data set with high accuracy over the entire range (including absolute monthly minima and maxima), and enables a precise computation of the frequency distribution of ozone mini-holes (using constant thresholds). Analyzing the tails instead of a small fraction of days below constant thresholds provides deeper insight into the time series properties. Fingerprints of dynamical (e.g. ENSO, NAO) and chemical features (e.g. strong polar vortex ozone loss), and major volcanic eruptions, can be identified in the observed frequency of extreme events throughout the time series. Overall the new approach to analysis of extremes provides more information on time series properties and variability than previous approaches that use only monthly averages and/or mini-holes and mini-highs.

Extreme events in total ozone over Arosa - Part 1: Application of extreme value theory

NASA Astrophysics Data System (ADS)

Rieder, H. E.; Staehelin, J.; Maeder, J. A.; Peter, T.; Ribatet, M.; Davison, A. C.; Stübi, R.; Weihs, P.; Holawe, F.

2010-05-01

In this study ideas from extreme value theory are for the first time applied in the field of stratospheric ozone research, because statistical analysis showed that previously used concepts assuming a Gaussian distribution (e.g. fixed deviations from mean values) of total ozone data do not adequately address the structure of the extremes. We show that statistical extreme value methods are appropriate to identify ozone extremes and to describe the tails of the Arosa (Switzerland) total ozone time series. In order to accommodate the seasonal cycle in total ozone, a daily moving threshold was determined and used, with tools from extreme value theory, to analyse the frequency of days with extreme low (termed ELOs) and high (termed EHOs) total ozone at Arosa. The analysis shows that the Generalized Pareto Distribution (GPD) provides an appropriate model for the frequency distribution of total ozone above or below a mathematically well-defined threshold, thus providing a statistical description of ELOs and EHOs. The results show an increase in ELOs and a decrease in EHOs during the last decades. The fitted model represents the tails of the total ozone data set with high accuracy over the entire range (including absolute monthly minima and maxima), and enables a precise computation of the frequency distribution of ozone mini-holes (using constant thresholds). Analyzing the tails instead of a small fraction of days below constant thresholds provides deeper insight into the time series properties. Fingerprints of dynamical (e.g. ENSO, NAO) and chemical features (e.g. strong polar vortex ozone loss), and major volcanic eruptions, can be identified in the observed frequency of extreme events throughout the time series. Overall the new approach to analysis of extremes provides more information on time series properties and variability than previous approaches that use only monthly averages and/or mini-holes and mini-highs.

Electrochemical Properties of Organosilane Self Assembled Monolayers on Aluminum 2024

NASA Technical Reports Server (NTRS)

Hintze, Paul E.; Calle, Luz Marina

2004-01-01

Self assembled monolayers are commonly used to modify surfaces. Within the last 15 years, self assembled monolayers have been investigated as a way to protect from corrosion[1,2] or biofouling.[3] In this study, self assembled monolayers of decitriethoxysilane (C10H21Si(OC2H5)3) and octadecyltriethoxysilane (C18H37Si(OC2H5)3) were formed on aluminum 2024-T3. The modified surfaces and bare Al 2024 were characterized by dynamic water contact angle measurements, x-ray photoelectron spectroscopy (XIPS) and infrared spectroscopy. Electrochemical impedance spectroscopy (EIS) in 0.5 M NaCl was used to characterize the monolayers and evaluate their corrosion protection properties. The advancing water contact angle and infrared measurements show that the mono layers form a surface where the hydrocarbon chains are packed and oriented away from the surface, consistent with what is found in similar systems. The contact angle hysteresis measured in these systems is relatively large, perhaps indicating that the hydrocarbon chains are not as well packed as monolayers formed on other substrates. The results of the EIS measurements were modeled using a Randle's circuit modified by changing the capacitor to a constant phase element. The constant phase element values were found to characterize the monolayer. The capacitance of the monolayer modified surface starts lower than the bare Al 2024, but approaches values similar to the bare Al 2024 within 24 hours as the monolayer is degraded. The n values found for bare Al 2024 quickly approach the value of a true capacitor and are greater than 0.9 within hours after the start of exposure. For the monolayer modified structure, n can stay lower than 0.9 for a longer period of time. In fact, n for the monolayer modified surfaces is different from the bare surface even after the capacitance values have converged. This indicates that the deviation from ideal capacitance is the most sensitive indicator of the presence of the monolayer.

Effect of Fe3O4 addition on dielectric properties of LaFeO3 nano-crystalline materials synthesized by sol-gel method

NASA Astrophysics Data System (ADS)

Laysandra, H.; Triyono, D.

2017-04-01

Dielectric properties of nano-crystalline material LaFeO3.xFe3O4 with x = 0, 0.1, 0.2, 0.3, and 0.4 at.% have been studied by impedance spectroscopy method. LaFeO3 was synthesized by sol-gel method resulting nano-particle. Then, it was mixed with Fe3O4 powder. The mixture powder was pressed to form pellet and then sintered at 1300°C for 1 h to form nano-crystalline of LaFeO3.xFe3O4. X-ray diffraction characterization at room temperature for all samples show two phases i.e. perovskite LaFeO3 (orthorhombic) as a main phase and Fe3O4 (cubic) as second phase. It is found that the crystallite size of main phase increases with addition of Fe3O4 until 0.3 at.%. The electrical properties as a function of temperature (300-500 K) and frequency (100 Hz - 1 MHz) are presented in Nyquist and Bode plots. It is observed that from equivalent circuit and their parameters, dielectrical properties are contributed by grain and grain boundary. The dielectric constant, ε‧ were calculated by parallel plate method and their values reach up to 107 exhibiting typical colossal dielectric constant (CDC) material like behavior.

Constant pH Molecular Dynamics of Proteins in Explicit Solvent with Proton Tautomerism

PubMed Central

Goh, Garrett B.; Hulbert, Benjamin S.; Zhou, Huiqing; Brooks, Charles L.

2015-01-01

pH is a ubiquitous regulator of biological activity, including protein-folding, protein-protein interactions and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH-dependent properties of proteins are largely based on implicit solvent models. However, implicit solvent models are known to underestimate the desolvation energy of buried charged residues, increasing the error associated with predictions that involve internal ionizable residue that are important in processes like hydrogen transport and electron transfer. Furthermore, discrete water and ions cannot be modeled in implicit solvent, which are important in systems like membrane proteins and ion channels. We report on an explicit solvent constant pH molecular dynamics framework based on multi-site λ-dynamics (CPHMDMSλD). In the CPHMDMSλD framework, we performed seamless alchemical transitions between protonation and tautomeric states using multi-site λ-dynamics, and designed novel biasing potentials to ensure that the physical end-states are predominantly sampled. We show that explicit solvent CPHMDMSλD simulations model realistic pH-dependent properties of proteins such as the Hen-Egg White Lysozyme (HEWL), binding domain of 2-oxoglutarate dehydrogenase (BBL) and N-terminal domain of ribosomal L9 (NTL9), and the pKa predictions are in excellent agreement with experimental values, with a RMSE ranging from 0.72 to 0.84 pKa units. With the recent development of the explicit solvent CPHMDMSλD framework for nucleic acids, accurate modeling of pH-dependent properties of both major class of biomolecules – proteins and nucleic acids is now possible. PMID:24375620

Room temperature magnetic and dielectric properties of cobalt doped CaCu{sub 3}Ti{sub 4}O{sub 12} ceramics

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

Mu, Chunhong; Song, Yuanqiang, E-mail: yuanqiangsong@uestc.edu.cn; Wang, Xiaoning

2015-05-07

CaCu{sub 3}Ti{sub 4−x}Co{sub x}O{sub 12} (x = 0, 0.2, 0.4) ceramics were prepared by a conventional solid state reaction, and the effects of cobalt doping on the room temperature magnetic and dielectric properties were investigated. Both X-ray diffraction and energy dispersive X-ray spectroscopy confirmed the presence of Cu and Co rich phase at grain boundaries of Co-doped ceramics. Scanning electron microscopy micrographs of Co-doped samples showed a striking change from regular polyhedral particle type in pure CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO) to sheet-like grains with certain growth orientation. Undoped CaCu{sub 3}Ti{sub 4}O{sub 12} is well known for its colossal dielectric constant inmore » a broad temperature and frequency range. The dielectric constant value was slightly changed by 5 at. % and 10 at. % Co doping, whereas the second relaxation process was clearly separated in low frequency region at room temperature. A multirelaxation mechanism was proposed to be the origin of the colossal dielectric constant. In addition, the permeability spectra measurements indicated Co-doped CCTO with good magnetic properties, showing the initial permeability (μ′) as high as 5.5 and low magnetic loss (μ″ < 0.2) below 3 MHz. And the interesting ferromagnetic superexchange coupling in Co-doped CaCu{sub 3}Ti{sub 4}O{sub 12} was discussed.« less

Determining the Optimal Values of Exponential Smoothing Constants--Does Solver Really Work?

ERIC Educational Resources Information Center

Ravinder, Handanhal V.

2013-01-01

A key issue in exponential smoothing is the choice of the values of the smoothing constants used. One approach that is becoming increasingly popular in introductory management science and operations management textbooks is the use of Solver, an Excel-based non-linear optimizer, to identify values of the smoothing constants that minimize a measure…

First-principles calculation on the thermodynamic and elastic properties of precipitations in Al-Cu alloys

NASA Astrophysics Data System (ADS)

Sun, Dongqiang; Wang, Yongxin; Zhang, Xinyi; Zhang, Minyu; Niu, Yanfei

2016-12-01

First-principles calculations based on density functional theory was used to investigate the structural, thermodynamic and elastic properties of precipitations, θ″, θ‧ and θ, in Al-Cu alloys. The values of lattice constants accord with experimental results well. The structural stability of θ is the best, followed by θ‧ and θ″. In addition, due to the highest bulk modulus, shear modulus and Young's modulus, θ possesses the best reinforcement effect in precipitation hardening process considered only from mechanical properties of perfect crystal. According to the values of B/G, Poisson's ratio and C11-C12, θ‧ has the worst ductility, while θ″ has the best ductility, the ductility of θ is in the middle. The ideal tensile strength of θ″, θ‧ and θ calculated along [100] and [001] directions are 20.87 GPa, 23.11 GPa and 24.70 GPa respectively. The analysis of electronic structure suggests that three precipitations all exhibit metallic character, and number of bonding electrons and bonding strength are the nature of different thermodynamic and elastic properties for θ″, θ‧ and θ.

Quantifying differences in the impact of variable chemistry on equilibrium uranium(VI) adsorption properties of aquifer sediments

USGS Publications Warehouse

Stoliker, Deborah L.; Kent, Douglas B.; Zachara, John M.

2011-01-01

Uranium adsorption-desorption on sediment samples collected from the Hanford 300-Area, Richland, WA varied extensively over a range of field-relevant chemical conditions, complicating assessment of possible differences in equilibrium adsorption properties. Adsorption equilibrium was achieved in 500-1000 h although dissolved uranium concentrations increased over thousands of hours owing to changes in aqueous chemical composition driven by sediment-water reactions. A nonelectrostatic surface complexation reaction, >SOH + UO22+ + 2CO32- = >SOUO2(CO3HCO3)2-, provided the best fit to experimental data for each sediment sample resulting in a range of conditional equilibrium constants (logKc) from 21.49 to 21.76. Potential differences in uranium adsorption properties could be assessed in plots based on the generalized mass-action expressions yielding linear trends displaced vertically by differences in logKc values. Using this approach, logKc values for seven sediment samples were not significantly different. However, a significant difference in adsorption properties between one sediment sample and the fines (Kc uncertainty were improved by capturing all data points within experimental errors. The mass-action expression plots demonstrate that applying models outside the range of conditions used in model calibration greatly increases potential errors.

Analysis of Physicochemical Properties for Drugs of Natural Origin.

PubMed

Camp, David; Garavelas, Agatha; Campitelli, Marc

2015-06-26

The impact of time, therapy area, and route of administration on 13 physicochemical properties calculated for 664 drugs developed from a natural prototype was investigated. The mean values for the majority of properties sampled over five periods from pre-1900 to 2013 were found to change in a statistically significant manner. In contrast, lipophilicity and aromatic ring count remained relatively constant, suggesting that these parameters are the most important for successful prosecution of a natural product drug discovery program if the route of administration is not focused exclusively on oral availability. An examination by therapy area revealed that anti-infective agents had the most differences in physicochemical property profiles compared with other areas, particularly with respect to lipophilicity. However, when this group was removed, the variation between the mean values for lipophilicity and aromatic ring count across the remaining therapy areas was again found not to change in a meaningful manner, further highlighting the importance of these two parameters. The vast majority of drugs with a natural progenitor were formulated for either oral and/or injectable administration. Injectables were, on average, larger and more polar than drugs developed for oral, topical, and inhalation routes.

STRESS Counting Supernovae

NASA Astrophysics Data System (ADS)

Botticella, M. T.; Cappellaro, E.; Riello, M.; Greggio, L.; Benetti, S.; Patat, F.; Turatto, M.; Altavilla, G.; Pastorello, A.; Valenti, S.; Zampieri, L.; Harutyunyan, A.; Pignata, G.; Taubenberger, S.

2008-12-01

The rate of occurrence of supernovae (SNe) is linked to some of the basic ingredients of galaxy evolution, such as the star formation rate, the chemical enrichment and feedback processes. SN rates at intermediate redshift and their dependence on specific galaxy properties have been investigated in the Southern inTermediate Redshift ESO Supernova Search (STRESS). The rate of core collapse SNe (CC SNe) at a redshift of around 0.25 is found to be a factor two higher than the local value, whereas the SNe Ia rate remains almost constant. SN rates in red and blue galaxies were also measured and it was found that the SNe Ia rate seems to be constant in galaxies of different colour, whereas the CC SN rate seems to peak in blue galaxies, as in the local Universe.

Comparisons of Hamaker constants for ceramic systems with intervening vacuum or water: From force laws and physical properties

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

Ackler, H.D.; Chiang, Y.M.; French, R.H.

1996-05-10

Van der Waals dispersive forces produce attractive interactions between bodies, playing an important role in many material systems influencing colloidal and emulsion stability, wetting behavior, and intergranular forces in glass-ceramic systems. It is of technological importance to accurately quantify these interactions, conveniently represented by the Hamaker constant, A. To set the current level of accuracy for determining A, they were calculated from Lifshitz theory using full spectral data for muscovite mica, Al{sub 2}O{sub 3}, SiO{sub 2}, Si{sub 3}N{sub 4}, and rutile TiO{sub 2}, separated by vacuum or water. These were compared to Hamaker constants calculated from physical properties using themore » Tabor-Winterton approximation, a single oscillator model, a multiple oscillator model, and A`s calculated using force vs separation data from surface force apparatus and atomic force microscope studies. For materials with refractive indices between 1.4 and 1.8 separated by vacuum, all methods produce similar values, but for indices larger than 1.8 separated by vacuum, and any of these materials separated by water, results span a broader range. The present level of accuracy for the determination of Hamaker constants, here taken to be represented by the level of agreement between various methods, ranges from about 10% for the case of SiO{sub 2}/vacuum/SiO{sub 2} and TiO{sub 2}/water/TiO{sub 2} to a factor of approximately 7 for mica/water/mica.« less

Temperature Dependence Of Elastic Constants Of Polymers

NASA Technical Reports Server (NTRS)

Simha, Robert; Papazoglou, Elisabeth

1989-01-01

Two papers extend theory of elastic constants of disordered solids to finite temperatures below glass-transition temperatures. First paper, entitled "Elastic Constants of Disordered Solids II: Temperature Dependence," applies to cryogenic temperatures. Second paper, entitled "Theory of Thermoelastic Properties for Polymer Glasses," develops unified treatment for static compressional and elongational properties at temperatures up to glass-transition temperatures.

Production and mechanical properties of Al-SiC metal matrix composites

NASA Astrophysics Data System (ADS)

Karvanis, K.; Fasnakis, D.; Maropoulos, A.; Papanikolaou, S.

2016-11-01

The usage of Al-SiC Metal Matrix Composites is constantly increasing in the last years due to their unique properties such as light weight, high strength, high specific modulus, high fatigue strength, high hardness and low density. Al-SiC composites of various carbide compositions were produced using a centrifugal casting machine. The mechanical properties, tensile and compression strength, hardness and drop-weight impact strength were studied in order to determine the optimum carbide % in the metal matrix composites. Scanning electron microscopy was used to study the microstructure-property correlation. It was observed that the tensile and the compressive strength of the composites increased as the proportion of silicon carbide became higher in the composites. Also with increasing proportion of silicon carbide in the composite, the material became harder and appeared to have smaller values for total displacement and total energy during impact testing.

Rheological behavior, emulsifying properties and structural characterization of phosphorylated fish gelatin.

PubMed

Huang, Tao; Tu, Zong-Cai; Shangguan, Xinchen; Wang, Hui; Sha, Xiaomei; Bansal, Nidhi

2018-04-25

Rheological, microstructural and emulsifying properties of fish gelatin phosphorylated using sodium trimetaphosphate (STMP) were studied. Phosphorylation was carried out at 50 °C for 0, 0.5, 1 or 2 h. Rheological behaviors indicated that phosphorylation decreased gelation rate constant (k gel ) and apparent viscosity of gelatin solutions. Phosphorylation time was inversely proportional to tan δ; gelling and melting points of fish gelatin gels; however gel properties could be improved by short time of phosphorylation. Scanning electron microscopy and atomic force microscopy revealed that longer time of phosphorylation resulted in looser gel network with more aggregation. Longer phosphorylation time could stabilize fish gelatin emulsions, and endowed emulsions with smaller particle size and lower coefficient viscosity, but higher ζ-potential values. These results suggested that phosphorylation could be applied to obtain fish gelatin with varying functional properties suitable for numerous industrial applications. Copyright © 2017 Elsevier Ltd. All rights reserved.

Propagation properties of cylindrical sinc Gaussian beam

NASA Astrophysics Data System (ADS)

Eyyuboğlu, Halil T.; Bayraktar, Mert

2016-09-01

We investigate the propagation properties of cylindrical sinc Gaussian beam in turbulent atmosphere. Since an analytic solution is hardly derivable, the study is carried out with the aid of random phase screens. Evolutions of the beam intensity profile, beam size and kurtosis parameter are analysed. It is found that on the source plane, cylindrical sinc Gaussian beam has a dark hollow appearance, where the side lobes also start to emerge with increase in width parameter and Gaussian source size. During propagation, beams with small width and Gaussian source size exhibit off-axis behaviour, losing the dark hollow shape, accumulating the intensity asymmetrically on one side, whereas those with large width and Gaussian source size retain dark hollow appearance even at long propagation distances. It is seen that the beams with large widths expand more in beam size than the ones with small widths. The structure constant values chosen do not seem to alter this situation. The kurtosis parameters of the beams having small widths are seen to be larger than the ones with the small widths. Again the choice of the structure constant does not change this trend.

Thermodynamic properties of α-uranium

NASA Astrophysics Data System (ADS)

Ren, Zhiyong; Wu, Jun; Ma, Rong; Hu, Guichao; Luo, Chao

2016-11-01

The lattice constants and equilibrium atomic volume of α-uranium were calculated by Density Functional Theory (DFT). The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0-100 GPa were calculated with the quasi-harmonic Debye model. Volume, bulk modulus, entropy, Debye temperature, thermal expansion coefficient and the heat capacity of α-uranium were calculated. The calculated results show that the bulk modulus and Debye temperature increase with the increasing pressure at a given temperature while decreasing with the increasing temperature at a given pressure. Volume, entropy, thermal expansion coefficient and the heat capacity decrease with the increasing pressure while increasing with the increasing temperature. The theoretical results of entropy, Debye temperature, thermal expansion coefficient and the heat capacity show good agreement with the general trends of the experimental values. The constant-volume heat capacity shows typical Debye T3 power-law behavior at low temperature limit and approaches to the classical asymptotic Dulong-Petit limit at high temperature limit.

A thermo-mechanical correlation with driving forces for hcp martensite and twin formations in the Fe–Mn–C system exhibiting multicomposition sets

PubMed Central

Nakano, Jinichiro

2013-01-01

The thermodynamic properties of the Fe–Mn–C system were investigated by using an analytical model constructed by a CALPHAD approach. The stacking fault energy (SFE) of the fcc structure with respect to the hcp phase was always constant at T0, independent of the composition and temperature when other related parameters were assumed to be constant. Experimental limits for the thermal hcp formation and the mechanical (deformation-induced) hcp formation were separated by the SFE at T0. The driving force for the fcc to hcp transition, defined as a dimensionless value –dGm/(RT), was determined in the presence of Fe-rich and Mn-rich composition sets in each phase. Carbon tended to partition to the Mn-rich phase rather than to the Fe-rich phase for the compositions studied. The results obtained revealed a thermo-mechanical correlation with empirical yield strength, maximum true stress and maximum true strain. The proportionality between thermodynamics and mechanical properties is discussed. PMID:27877555

Catalytic properties of thermophilic lactate dehydrogenase and halophilic malate dehydrogenase at high temperature and low water activity.

PubMed

Hecht, K; Wrba, A; Jaenicke, R

1989-07-15

Thermophilic lactate dehydrogenases from Thermotoga maritima and Bacillus stearothermophilus are stable up to temperature limits close to the optimum growth temperature of their parent organisms. Their catalytic properties are anomalous in that Km shows a drastic increase with increasing temperature. At low temperatures, the effect levels off. Extreme halophilic malate dehydrogenase from Halobacterium marismortui exhibits a similar anomaly. Increasing salt concentration (NaCl) leads to an optimum curve for Km, oxaloacctate while Km, NADH remains constant. Previous claims that the activity of halophilic malate dehydrogenase shows a maximum at 1.25 M NaCl are caused by limiting substrate concentration; at substrate saturation, specific activity of halophilic malate dehydrogenase reaches a constant value at ionic strengths I greater than or equal to 1 M. Non-halophilic (mitochondrial) malate dehydrogenase shows Km characteristics similar to those observed for the halophilic enzyme. The drastic decrease in specific activity of the mitochondrial enzyme at elevated salt concentrations is caused by the salt-induced increase in rigidity of the enzyme, rather than gross structural changes.

Effect of zinc substitution on the structural, electrical and magnetic properties of nano-structured Ni0.5Co0.5Fe2O4 ferrites

NASA Astrophysics Data System (ADS)

Babu, K. Vijaya; Sailaja, B.; Jalaiah, K.; Shibeshi, Paulos Taddesse; Ravi, M.

2018-04-01

A series of Ni0.5Co0.5-xZnxFe2O4 (x = 0, 0.02, 0.04 and 0.06) nanoferrites were synthesized by sol-gel method using citric acid as chelating reagent. The synthesized ferrite systems are characterized by XRD, SEM, FTIR, ESR and dielectric techniques. The formation of cubic spinel phase belonging to space group Fd3m is identified from the X-ray diffraction patterns. SEM showed the particles are in spherical shape with an average grain size 5-10 nm. FTIR spectra portrait the fundamental absorption bands in the range 400-600 cm-1 relating to octahedral and tetrahedral sites. Dielectric properties are investigated over the frequency range of 20 Hz to 1 MHz at room temperature. A difference in dielectric constant (εr) and dissipation factor (tanδ) of the ferrites has been observed. The dielectric constant and dielectric loss tangent decreases exponentially with increase in frequency. The obtained results are good agreeing with the reported values.

A thermo-mechanical correlation with driving forces for hcp martensite and twin formations in the Fe–Mn–C system exhibiting multicomposition sets

DOE PAGES

Nakano, Jinichiro

2013-03-15

Thermodynamic properties of the Fe-Mn-C system were investigated by using an analytical model constructed by a CALPHAD approach. Stacking fault energy (SFE) of the fcc structure with respect to the hcp phase was always constant at T 0, independent of composition and temperature when the other related parameters were assumed to be constant. Experimental limits for the thermal hcp formation and the mechanical (deformation-induced) hcp formation were separated by the SFE at T 0. The driving force for the fcc to hcp transition, defined as a dimensionless value –dG m/(RT), was determined in the presence of Fe-rich and Mn-rich compositionmore » sets in each phase. Carbon tended to partition to the Mn-rich phase rather than to the Fe-rich phase for the studied compositions. The obtained results revealed a thermo-mechanical correlation with empirical yield strength, maximum true stress and maximum true strain. The proportionality between thermodynamics and mechanical properties is discussed.« less

Effect of structural defects on the magnetic properties of the EuBaCo1.90O5.36 single crystal

NASA Astrophysics Data System (ADS)

Arbuzova, T. I.; Naumov, S. V.; Telegin, S. V.

2018-01-01

The effect of structural defects in cobalt and oxygen sublattices with the constant average oxidation level 3+ of all cobalt ions on the magnetic properties of the EuBaCo1.90O5.36 single crystal has been studied. The magnetic properties of the single crystal and the polycrystalline sample of the corresponding composition are compared in the range T = 200-650 K. The results show that the cobalt-deficient EuBaCo2- x O5.5-δ samples demonstrate a three-dimensional XY ferromagnetic ordering of magnetic sublattices. The values of the effective magnetic moment at T > 480 K indicate the existence of the IS and HS states of Co3+ ions. The large difference of values of μeff of the EuBaCo1.90O5.36 single crystal and polycrystal can be due to that the magnetic ion spins lie in plane ab. The magnetic field directed along plane ab substantially influences the magnetic ordering at T < 300 K.

Structural and magnetic properties of Ni0.8M0.2Fe2O4 (M = Cu, Co) nano-crystalline ferrites

NASA Astrophysics Data System (ADS)

Vijaya Babu, K.; Satyanarayana, G.; Sailaja, B.; Santosh Kumar, G. V.; Jalaiah, K.; Ravi, M.

2018-06-01

Nano-crystalline nickel ferrites are interesting materials due to their large physical and magnetic properties. In the present work, two kinds of spinel ferrites Ni0.8M0.2Fe2O4 (M = Cu, Co) are synthesized by using sol-gel auto-combustion method and the results are compared with NiFe2O4. The structural properties of synthesized ferrites are determined by using X-ray powder diffraction; scanning electron microscope and Fourier transform infrared spectroscopy. The cation distribution obtained from X-ray diffraction show that cobalt/copper occupies only tetrahedral site in spinel lattice. The lattice constant increases with the substitution of cobalt/copper. The structural parameters like bond lengths, tetrahedral and octahedral edges have been varied with the substitution. The microstructural study is carried out by using SEM technique and the average grain size is increased with nickel ferrite. The initial permeability (μi) is improving with the substitution. The observed g-value from ESR is approximately equal to standard value.

Pyroelectricity of silicon-doped hafnium oxide thin films

NASA Astrophysics Data System (ADS)

Jachalke, Sven; Schenk, Tony; Park, Min Hyuk; Schroeder, Uwe; Mikolajick, Thomas; Stöcker, Hartmut; Mehner, Erik; Meyer, Dirk C.

2018-04-01

Ferroelectricity in hafnium oxide thin films is known to be induced by various doping elements and in solid-solution with zirconia. While a wealth of studies is focused on their basic ferroelectric properties and memory applications, thorough studies of the related pyroelectric properties and their application potential are only rarely found. This work investigates the impact of Si doping on the phase composition and ferro- as well as pyroelectric properties of thin film capacitors. Dynamic hysteresis measurements and the field-free Sharp-Garn method were used to correlate the reported orthorhombic phase fractions with the remanent polarization and pyroelectric coefficient. Maximum values of 8.21 µC cm-2 and -46.2 µC K-1 m-2 for remanent polarization and pyroelectric coefficient were found for a Si content of 2.0 at%, respectively. Moreover, temperature-dependent measurements reveal nearly constant values for the pyroelectric coefficient and remanent polarization over the temperature range of 0 ° C to 170 ° C , which make the material a promising candidate for IR sensor and energy conversion applications beyond the commonly discussed use in memory applications.

Computer program for obtaining thermodynamic and transport properties of air and products of combustion of ASTM-A-1 fuel and air

NASA Technical Reports Server (NTRS)

Hippensteele, S. A.; Colladay, R. S.

1978-01-01

A computer program for determining desired thermodynamic and transport property values by means of a three-dimensional (pressure, fuel-air ratio, and either enthalpy or temperature) interpolation routine was developed. The program calculates temperature (or enthalpy), molecular weight, viscosity, specific heat at constant pressure, thermal conductivity, isentropic exponent (equal to the specific heat ratio at conditions where gases do not react), Prandtl number, and entropy for air and a combustion gas mixture of ASTM-A-1 fuel and air over fuel-air ratios from zero to stoichiometric, pressures from 1 to 40 atm, and temperatures from 250 to 2800 K.

High pressure and temperature induced structural and elastic properties of lutetium chalcogenides

NASA Astrophysics Data System (ADS)

Shriya, S.; Kinge, R.; Khenata, R.; Varshney, Dinesh

2018-04-01

The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rock salt to CsCl structures in semiconducting LuX (X = S, Se, and Te) chalcogenides compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), and young modulus (E) the LuX lattice infers mechanical stiffening, and thermal softening.

Effect of tellurium concentration on the structural, electronic and mechanical properties of beryllium sulphide: A DFT approach

NASA Astrophysics Data System (ADS)

Iyorzor, B. E.; Babalola, M. I.; Adetunji, B. I.; Bakare, F. O.

2018-05-01

The structural, electronic and mechanical properties of Be{S}1-xT{e}x are studied within the concentration range of 0≤slant x≤slant 1 using first-principles plane–wave Pseudopotential density functional theory (DFT) approach. We have used generalized gradient approximation (GGA) to treat the exchange-correlation potentials. The elastic constants, bulk, shear and Young’s moduli, Poisson’s ratio, and Zener’s anisotropic factors are calculated. The results were found to be in agreement with other available theoretical and experimental values. It was also observed that the existence and increase of Tellurium concentration decreases the hardness of the alloy.

Antioxidative properties of hydroxycinnamic acid derivatives and a phenylpropanoid glycoside. A pulse radiolysis study

NASA Astrophysics Data System (ADS)

Lin, Weizhen; Navaratnam, Suppiah; Yao, Side; Lin, Nianyun

1998-10-01

Spectral and redox properties of the phenoxyl radicals from hydroxycinnamic acid derivatives and one selected component of phenylpropanoid glycosides, verbascoside, were studied using pulse radiolysis techniques. On the basis of the pH dependence of phenoxyl radical absorptions, the p Ka values for deprotonation of sinapic acid radical and ferulic acid radical are 4.9 and 5.2. The rate constants of one electron oxidation of those antioxidants by azide radical and bromide radical ion were determined at pH 7. The redox potentials of those antioxidants were determined as 0.59-0.71 V vs NHE at pH 7 with reference standard 4-methoxyphenol and resorcinol.

Density Functional Calculations for the Neutron Star Matter at Subnormal Density

NASA Astrophysics Data System (ADS)

Kashiwaba, Yu; Nakatsukasa, Takashi

The pasta phases of nuclear matter, whose existence is suggested at low density, may influence observable properties of neutron stars. In order to investigate properties of the neutron star matter, we calculate self-consistent solutions for the ground states of slab-like phase using the microscopic density functional theory with Bloch wave functions. The calculations are performed at each point of fixed average density and proton fraction (\\bar{ρ },Yp), varying the lattice constant of the unit cell. For small Yp values, the dripped neutrons emerge in the ground state, while the protons constitute the slab (crystallized) structure. The shell effect of protons affects the thickness of the slab nuclei.

Optical properties of C28 fullerene cage: A DFT study

NASA Astrophysics Data System (ADS)

Paul, Debolina; Bhattacharya, Barnali; Deb, Jyotirmoy; Sarkar, Utpal

2018-05-01

Density functional theory methodology have been used to study the optical properties of fullerene C28 with the application of average electric field. The static dielectric constant of C28 is recorded a low value of 1.4. It is observed that the fullerene shows a wide range of absorption in the UV region of the electromagnetic spectrum. The presence of the optical gap in the system as can be observed from the imaginary part of the dielectric function. The observation of small reflectivity suggests its possible uses in hybrid solar cell applications. In addition, due to strong absorption taking place in the UV region, the system could be used in the UV light protection devices.

Analysis of Turbulent Flow and Heat Transfer on a Flat Plate at High Mach Numbers with Variable Fluid Properties

NASA Technical Reports Server (NTRS)

Deissler, R. G.; Loeffler, A. L., Jr.

1959-01-01

A previous analysis of turbulent heat transfer and flow with variable fluid properties in smooth passages is extended to flow over a flat plate at high Mach numbers, and the results are compared with experimental data. Velocity and temperature distributions are calculated for a boundary layer with appreciative effects of frictional heating and external heat transfer. Viscosity and thermal conductivity are assumed to vary as a power or the temperature, while Prandtl number and specific heat are taken as constant. Skin-friction and heat-transfer coefficients are calculated and compared with the incompressible values. The rate of boundary-layer growth is obtained for various Mach numbers.

Metallization and superconductivity in Ca-intercalated bilayer MoS2

NASA Astrophysics Data System (ADS)

Szczȱśniak, R.; Durajski, A. P.; Jarosik, M. W.

2017-12-01

A two-dimensional molybdenum disulfide (MoS2) has attracted significant interest recently due to its outstanding physical, chemical and optoelectronic properties. In this paper, using the first-principles calculations, the dynamical stability, electronic structure and superconducting properties of Ca-intercalated bilayer MoS2 are investigated. The calculated electron-phonon coupling constant implies that the stable form of investigated system is a strong-coupling superconductor (λ = 1.05) with a low value of critical temperature (TC = 13.3 K). Moreover, results obtained within the framework of the isotropic Migdal-Eliashberg formalism proved that Ca-intercalated bilayer MoS2 exhibits behavior that goes beyond the scope of the conventional BCS theory.

The radial flow method: constraints from laboratory experiments on the evolution of hydraulic properties of fractures during frictional sliding experiments

NASA Astrophysics Data System (ADS)

Kewel, M.; Renner, J.

2017-12-01

The variation of hydraulic properties during sliding events is of importance for source mechanics and analyses of the evolution in effective stresses. We conducted laboratory experiments on samples of Padang granite to elucidate the interrelation between shear displacement on faults and their hydraulic properties. The cylindrical samples of 30 mm diameter and 75 mm length were prepared with a ground sawcut, inclined 35° to the cylindrical axis and accessed by a central bore of 3 mm diameter. The conventional triaxial compression experiments were conducted at effective pressures of 30, 50, and 70 MPa at slip rates of 2×10-4 and 8×10-4 mm s-1. The nominally constant fluid pressure of 30 MPa was modulated by oscillations with an amplitude of up to 0.5 MPa. Permeability and specific storage capacity of the fault were determined using the oscillatory radial-flow method that rests on an analysis of amplitude ratio and phase shift between the oscillatory fluid pressure and the oscillatory fluid flow from and into the fault plane. This method allowed us to continuously monitor the hydraulic evolution during elastic loading and frictional sliding. The chosen oscillation period of 60 s guaranteed a resolution of hydraulic properties for slip increments as small as 20 μm. The determined hydraulic properties show a fairly uniform dependence on normal stress at hydrostatic conditions and initial elastic loading. The samples exhibited stable frictional sliding with modest strengthening with increasing strain. Since not all phase-shift values fell inside the theoretical range for purely radial pressure diffusion during frictional sliding, the records of equivalent hydraulic properties exhibit some gaps. In the phases with evaluable phase-shift values, permeability fluctuates by almost one order of magnitude over slip intervals of as little as 100 μm. We suppose that the observed fluctuations are related to comminution and reconfiguration of asperities on the fault planes that constantly alter the flow path geometry. Temporarily, the flow regime deviates from approximately radial flow and a specific direction dominates leading to one-dimensional flow. Further analytical and numerical modelling is necessary to elucidate possible flow patterns.

Biophysically defined and cytocompatible covalently adaptable networks as viscoelastic 3D cell culture systems.

PubMed

McKinnon, Daniel D; Domaille, Dylan W; Cha, Jennifer N; Anseth, Kristi S

2014-02-12

Presented here is a cytocompatible covalently adaptable hydrogel uniquely capable of mimicking the complex biophysical properties of native tissue and enabling natural cell functions without matrix degradation. Demonstrated is both the ability to control elastic modulus and stress relaxation time constants by more than an order of magnitude while predicting these values based on fundamental theoretical understanding and the simulation of muscle tissue and the encapsulation of myoblasts. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Thermophysical Properties of Selected Rocks.

DTIC Science & Technology

1974-04-01

the region below the melting point . Selected values are for Dresser basalt based on the data of Navarro and DeWitt [861 and of Marovelli and Veith [51...TO AT = T2 - T 1, q Is the rate of heat flow, A is the cross-sectional area of the specimen, and Ax is the distance between points of temperature...heater provides a constant heat, q, per unit time and length, and the temperature at a point in the spec- imen is recorded as a function of time. The

Electrical properties of radio-frequency sputtered HfO2 thin films for advanced CMOS technology

NASA Astrophysics Data System (ADS)

Sarkar, Pranab Kumar; Roy, Asim

2015-08-01

The Hafnium oxide (HfO2) high-k thin films have been deposited by radio frequency (rf) sputtering technique on p-type Si (100) substrate. The thickness, composition and phases of films in relation to annealing temperatures have been investigated by using cross sectional FE-SEM (Field Emission Scanning Electron Microscope) and grazing incidence x-ray diffraction (GI-XRD), respectively. GI-XRD analysis revealed that at annealing temperatures of 350°C, films phases change to crystalline from amorphous. The capacitance-voltage (C-V) and current-voltage (I-V) characteristics of the annealed HfO2 film have been studied employing Al/HfO2/p-Si metal-oxide-semiconductor (MOS) structures. The electrical properties such as dielectric constant, interface trap density and leakage current density have been also extracted from C-V and I-V Measurements. The value of dielectric constant, interface trap density and leakage current density of annealed HfO2 film is obtained as 23,7.57×1011eV-1 cm-2 and 2.7×10-5 Acm-2, respectively. In this work we also reported the influence of post deposition annealing onto the trapping properties of hafnium oxide and optimized conditions under which no charge trapping is observed into the dielectric stack.

403 nm cavity ring-down measurements of brown carbon aerosol

NASA Astrophysics Data System (ADS)

Kwon, D.; Grassian, V. H.; Kleiber, P.; Young, M. A.

2017-12-01

Atmospheric aerosol influences Earth's climate by absorbing and scattering incoming solar radiation and outgoing terrestrial radiation. One class of secondary organic aerosol (SOA), called brown carbon (BrC), has attracted attention for its wavelength dependent light absorbing properties with absorption coefficients that generally increase from the visible (Vis) to ultraviolet (UV) regions. Here we report results from our investigation of the optical properties of BrC aerosol products from the aqueous phase reaction of ammonium sulfate (AS) with methylglyoxal (MG) using cavity ring-down spectroscopy (CRDS) at 403 nm wavelength. We have measured the optical constants of BrC SOA from the AS/MG reaction as a function of reaction time. Under dry flow conditions, we observed no apparent variation in the BrC refractive index with aging over the course of 22 days. The retrieved BrC optical constants are similar to those of AS with n = 1.52 for the real component. Despite significant UV absorption observed from the bulk BrC solution, the imaginary index value at 403 nm is below our minimum detection limit which puts an upper bound of k as 0.03. These observations are in agreement with results from our recent studies of the light scattering properties of this BrC aerosol.

Determination of pK(a) of felodipine using UV-Visible spectroscopy.

PubMed

Pandey, M M; Jaipal, A; Kumar, A; Malik, R; Charde, S Y

2013-11-01

In the present study, for the first time, experimental pKa value of felodipine is reported. Dissociation constant, pKa, is one of the very important physicochemical properties of drugs. It is of paramount significance from the perspective of pharmaceutical analysis and dosage form design. The method used for the pKa determination of felodipine was essentially a UV-Visible spectrophotometric method. The spectrophotometric method for the pKa determination was opted by acknowledging the established fact that spectrophotometric determination of pKa produces most precise values. The pKa of felodipine was found to be 5.07. Furthermore, the ruggedness of the determined value is also validated in this study in order to produce exact pKa of the felodipine. Copyright © 2013 Elsevier B.V. All rights reserved.

A parametric study of fracture toughness of fibrous composite materials

NASA Technical Reports Server (NTRS)

Poe, C. C., Jr.

1987-01-01

Impacts to fibrous composite laminates by objects with low velocities can break fibers giving crack-like damage. The damage may not extend completely through a thick laminate. The tension strength of these damage laminates is reduced much like that of cracked metals. The fracture toughness depends on fiber and matrix properties, fiber orientations, and stacking sequence. Accordingly, a parametric study was made to determine how fiber and matrix properties and fiber orientations affect fracture toughness and notch sensitivity. The values of fracture toughness were predicted from the elastic constants of the laminate and the failing strain of the fibers using a general fracture toughness parameter developed previously. For a variety of laminates, values of fracture toughness from tests of center-cracked specimens and values of residual strength from tests of thick laminates with surface cracks were compared to the predictions to give credibility to the study. In contrast to the usual behavior of metals, it is shown that both ultimate tensile strength and fracture toughness of composites can be increased without increasing notch sensitivity.

Beyond the dynamic density functional theory for steady currents: application to driven colloidal particles in a channel.

PubMed

Tarazona, P; Marini Bettolo Marconi, Umberto

2008-04-28

Motivated by recent studies on the dynamics of colloidal solutions in narrow channels, we consider the steady state properties of an assembly of noninteracting particles subject to the action of a traveling potential moving at a constant speed, while the solvent is modeled by a heat bath at rest in the laboratory frame. Here, since the description we propose takes into account the inertia of the colloidal particles, it is necessary to consider the evolution of both positions and momenta and study the governing equation for the one-particle phase-space distribution. First, we derive the asymptotic form of its solutions as an expansion in Hermite polynomials and their generic properties, such as the force and energy balance, and then we particularize our study to the case of an inverted parabolic potential barrier. We numerically obtain the steady state density and temperature profile and show that the expansion is rapidly convergent for large values of the friction constant and small drifting velocities. On the one hand, the present results confirm the previous studies based on the dynamic density functional theory (DDFT): On the other hand, when the friction constant is large, it display effects such as the presence of a wake behind the barrier and a strong inhomogeneity in the temperature field which are beyond the DDFT description.

Solubility and modeling acid-base properties of adrenaline in NaCl aqueous solutions at different ionic strengths and temperatures.

PubMed

Bretti, Clemente; Cigala, Rosalia Maria; Crea, Francesco; De Stefano, Concetta; Vianelli, Giuseppina

2015-10-12

Solubility and acid-base properties of adrenaline were studied in NaCl aqueous solutions at different ionic strengths (0