WorldWideScience

Sample records for pressure dependent thermodynamics

  1. Temperature and pressure dependent thermodynamic behavior of 2H-CuInO2

    Science.gov (United States)

    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.

  2. The pressure dependence of structural, electronic, mechanical, vibrational, and thermodynamic properties of palladium-based Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    Coban, Cansu [Balikesir Univ. (Turkey). Dept. of Physics

    2017-07-01

    The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd{sub 2}TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd{sub 2}TiX (X=Ga, In).

  3. Thermodynamics of negative absolute pressures

    International Nuclear Information System (INIS)

    Lukacs, B.; Martinas, K.

    1984-03-01

    The authors show that the possibility of negative absolute pressure can be incorporated into the axiomatic thermodynamics, analogously to the negative absolute temperature. There are examples for such systems (GUT, QCD) processing negative absolute pressure in such domains where it can be expected from thermodynamical considerations. (author)

  4. Thermodynamic properties of pressurized PH3 superconductor

    Science.gov (United States)

    Koka, S.; Rao, G. Venugopal

    2018-05-01

    The paper presents the superconducting thermodynamic functions determined for pressurized phosphorus trihydride (PH3). In particular, free energy difference ΔF, thermodynamic critical field Hc, specific heat etc. have been calculated using analytical expressions. The calculations were performed in the frame work of the strong-coupling formalism. The obtained dimensionless parameters: RΔ ≡ 2Δ(0)/kBTc, RC ≡ ΔC(Tc)/CN(Tc) and RH≡TcCN(Tc)/Hc2(0) are 4.05, 1.96 and 0.156 respectively, which significantly differ from the values arising from the BCS theory of superconductivity. The thermodynamic properties strongly depend on the depairing electron correlations and retardation effects.

  5. Surface dependency in thermodynamics of ideal gases

    International Nuclear Information System (INIS)

    Sisman, Altug

    2004-01-01

    The Casimir-like size effect rises in ideal gases confined in a finite domain due to the wave character of atoms. By considering this effect, thermodynamic properties of an ideal gas confined in spherical and cylindrical geometries are derived and compared with those in rectangular geometry. It is seen that an ideal gas exhibits an unavoidable quantum surface free energy and surface over volume ratio becomes a control variable on thermodynamic state functions in microscale. Thermodynamics turns into non-extensive thermodynamics and geometry difference becomes a driving force since the surface over volume ratio depends on the geometry

  6. Simulated pressure denaturation thermodynamics of ubiquitin.

    Science.gov (United States)

    Ploetz, Elizabeth A; Smith, Paul E

    2017-12-01

    Simulations of protein thermodynamics are generally difficult to perform and provide limited information. It is desirable to increase the degree of detail provided by simulation and thereby the potential insight into the thermodynamic properties of proteins. In this study, we outline how to analyze simulation trajectories to decompose conformation-specific, parameter free, thermodynamically defined protein volumes into residue-based contributions. The total volumes are obtained using established methods from Fluctuation Solution Theory, while the volume decomposition is new and is performed using a simple proximity method. Native and fully extended ubiquitin are used as the test conformations. Changes in the protein volumes are then followed as a function of pressure, allowing for conformation-specific protein compressibility values to also be obtained. Residue volume and compressibility values indicate significant contributions to protein denaturation thermodynamics from nonpolar and coil residues, together with a general negative compressibility exhibited by acidic residues. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Pressure dependence of conductivity

    International Nuclear Information System (INIS)

    Bracewell, B.L.; Hochheimer, H.D.

    1993-01-01

    The overall objectives of this work were to attempt the following: (1) Measure the pressure dependence of the electrical conductivity of several quasi-one-dimensional, charge-density-wave solids, including measurements along various crystal directions. (2) Measure photocurrents in selected MX solids at ambient and elevated pressures. (3) Measure the resonance Raman spectra for selected MX solids as a function of pressure

  8. Multi-pressure boiler thermodynamics analysis code

    International Nuclear Information System (INIS)

    Lorenzoni, G.

    1992-01-01

    A new method and the relative FORTRAN program for the thermodynamics design analysis of a multipressure boiler are reported. This method permits the thermodynamics design optimization with regard to total exergy production and a preliminary costs

  9. Thermodynamic inconsistency of the modified Saha equation at high pressures

    International Nuclear Information System (INIS)

    Sweeney, M.A.

    1978-01-01

    The inclusion of a pressure ionization term in the Saha equation violates the thermodynamic Maxwell identities if corresponding changes are not made to the expressions for entropy and pressure. It is demonstrated that the usual application of the Rouse and Stewart-Pyatt modesl suffers from this limitation. Negative values of the adiabatic gradient in the degenerate dwarf models of Boehm and Straka are explained in terms of this thermodynamic inconsistency

  10. Thermodynamics of high-pressure ice polymorphs : ices III and V

    NARCIS (Netherlands)

    Tchijov, [No Value; Ayala, RB; Leon, GC; Nagornov, O

    Thermodynamic properties of high-pressure ice polymorphs, ices III and V, are studied theoretically. The results of TIP4P molecular dynamics simulations in the NPT ensemble are used to calculate the temperature dependence of the specific volume of ices III and V at pressures 0.25 and 0.5 GPa,

  11. Universal relation for size dependent thermodynamic properties of metallic nanoparticles.

    Science.gov (United States)

    Xiong, Shiyun; Qi, Weihong; Cheng, Yajuan; Huang, Baiyun; Wang, Mingpu; Li, Yejun

    2011-06-14

    The previous model on surface free energy has been extended to calculate size dependent thermodynamic properties (i.e., melting temperature, melting enthalpy, melting entropy, evaporation temperature, Curie temperature, Debye temperature and specific heat capacity) of nanoparticles. According to the quantitative calculation of size effects on the calculated thermodynamic properties, it is found that most thermodynamic properties of nanoparticles vary linearly with 1/D as a first approximation. In other words, the size dependent thermodynamic properties P(n) have the form of P(n) = P(b)(1 -K/D), in which P(b) is the corresponding bulk value and K is the material constant. This may be regarded as a scaling law for most of the size dependent thermodynamic properties for different materials. The present predictions are consistent literature values. This journal is © the Owner Societies 2011

  12. Vapor pressure and thermodynamics of beryllium carbide

    International Nuclear Information System (INIS)

    Rinehart, G.H.; Behrens, R.G.

    1980-01-01

    The vapor pressure of beryllium carbide has been measured over the temperature range 1388 to 1763 K using Knudsen-effusion mass spectrometry. Vaporization occurs incongruently according to the reaction Be 2 C(s) = 2Be(g) + C(s). The equilibrium vapor pressure above the mixture of Be 2 C and C over the experimental temperature range is (R/J K -1 mol -1 )ln(p/Pa) = -(3.610 +- 0.009) x 10 5 (K/T) + (221.43 +- 1.06). The third-law enthalpy change for the above reaction obtained from the present vapor pressures is ΔH 0 (298.15 K) = (740.5 +- 0.1) kJ mol -1 . The corresponding second-law result is ΔH 0 (298.15 K) = (732.0 +- 1.8) kJ mol -1 . The enthalpy of formation for Be 2 C(s) calculated from the present third-law vaporization enthalpy and the enthalpy of formation of Be(g) is ΔH 0 sub(f)(298.15 K) = -(92.5 +- 15.7) kJ mol -1 . (author)

  13. Thermodynamic relations in high temperature and high pressure physics of solids

    International Nuclear Information System (INIS)

    Kumar, Munish

    1998-01-01

    Various possible simple relations based on the exact and approximate thermodynamic relations are derived. These relations can be used to investigate the variation of unit cell volume under the effect of pressure and temperature. Thermal expansivity and compressibility can be investigated directly at any pressure or temperature, or through the knowledge of equation of state (EOS). A relation to determine Anderson-Grueneisen parameter δ T under the effect of pressure is predicted. It is discussed that δ T is independent of pressure and thus Murnaghan equation of state works well in low pressure ranges, while the variation of δ T under high pressure should be taken into account. The product of coefficient of volume thermal expansion and bulk modulus remains constant, is correct at high pressure, provided that the pressure dependence of δ T is considered. (author)

  14. Structural, Mechanical and Thermodynamic Properties under Pressure Effect of Rubidium Telluride: First Principle Calculations

    Directory of Open Access Journals (Sweden)

    Bidai K.

    2017-06-01

    Full Text Available First-principles density functional theory calculations have been performed to investigate the structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite (anti-CaF2-type structure. The calculated ground-state properties of Rb2Te compound such as equilibrium lattice parameter and bulk moduli are investigated by generalized gradient approximation (GGA-PBE that are based on the optimization of total energy. The elastic constants, Young’s and shear modulus, Poisson ratio, have also been calculated. Our results are in reasonable agreement with the available theoretical and experimental data. The pressure dependence of elastic constant and thermodynamic quantities under high pressure are also calculated and discussed.

  15. Thermodynamics

    International Nuclear Information System (INIS)

    Zanchini, E.

    1988-01-01

    The definition of energy, in thermodynamics, is dependent by starting operative definitions of the basic concepts of physics on which it rests, such as those of isolated systems, ambient of a system, separable system and set of separable states. Then the definition of energy is rigorously extended to open systems. The extension gives a clear physical meaning to the concept of energy difference between two states with arbitrary different compositions

  16. Thermodynamics of aqueous association and ionization reactions at high temperatures and pressures

    International Nuclear Information System (INIS)

    Mesmer, R.E.; Marshall, W.L.; Palmer, D.A.; Simonson, J.M.; Holmes, H.F.

    1990-01-01

    Electrochemical and electrical conductance cells have been widely used at ORNL over the years to quantitatively determine equilibrium constants and their salt effects to 300 degree C (EMF) and 800 degree C (conductance) at the saturation pressure of water (EMF) and to 4000 bars (conductance). The most precise results to 300 degree C for a large number of weak acids and bases show very similar thermodynamic behavior, which will be discussed. Results for the ionization constants of water, NH 3 (aq), HCl(aq), and NaCl(aq), which extend well into the supercritical region, have been fitted in terms of a model with dependence on density and temperature. The entropy change is found to be the driving force for ion-association reactions and this tendency increases (as it must) with increasing temperature at a given pressure. Also, the variation of all thermodynamic properties is greatly reduced at high fixed densities. Considerable variation occurs at low densities. From this analysis, the dependence of the reaction thermodynamics on the P-V-T properties of the solvent is shown, and the implication of large changes in hydration for solutes in the vicinity of the critical temperature will be discussed. Finally, the change in the molar compressibility coefficient for all reactions in water is shown to be the same and dependent only on the compressibility of the solvent

  17. Thermodynamic understanding on swelling pressure of bentonite buffer

    International Nuclear Information System (INIS)

    Sato, Haruo

    2007-01-01

    Smectite (montmorillonite) is a major clay mineral constituent of the bentonite buffer and backfilling materials to be used for the geological disposal of high-level radioactive waste. Swelling pressure of the bentonite buffer occurring in the permeation process of moisture was estimated based on thermodynamic theory and the thermodynamic data of interlayer water in smectite in this study. The relative partial molar Gibbs free energies (ΔG H2O ) of water on the smectite surface were measured as a function of water content (0-83%) in a dry density range of 0.6-0.9 Mg/m 3 . Purified Na-smectite of which interlayer cations were exchanged with Na + ions and soluble salts were completely removed, was used in this study. Obtained ΔG H2O decreased with an increase of water content in the range of water content lower than about 40%, and similar trends were obtained to data of Kunipia-F bentonite (Na-bentonite) of which smectite content was approximately 100 wt.%. From the specific surface area of smectite (ca. 800 m 2 /g) and the correlation between ΔG H2O and water content, water affected from the surface of smectite was estimated to be up to approximately 2 water layers. Swelling pressure versus smectite partial density (montmorillonite partial density) was estimated based on ΔG H2O from the chemical potential balance of water in equilibrium between the free water and moisturized smectite, and compared to data measured for various kinds of bentonites of which smectite contents were respectively different. The estimated swelling pressures were in good agreement with the measured data. (author)

  18. Thermodynamics with pressure and volume under charged particle absorption

    Science.gov (United States)

    Gwak, Bogeun

    2017-11-01

    We investigate the variation of the charged anti-de Sitter black hole under charged particle absorption by considering thermodynamic volume. When the energy of the particle is considered to contribute to the internal energy of the black hole, the variation exactly corresponds to the prediction of the first law of thermodynamics. Nevertheless, we find the decrease of the Bekenstein-Hawking entropy for extremal and near-extremal black holes under the absorption, which is an irreversible process. This violation of the second law of thermodynamics is only found when considering thermodynamic volume. We test the weak cosmic censorship conjecture affected by the violation. Fortunately, the conjecture is still valid, but extremal and near-extremal black holes do not change their configurations when any particle enters the black hole. This result is quite different from the case in which thermodynamic volume is not considered.

  19. Pressure dependence of the spark constant

    Energy Technology Data Exchange (ETDEWEB)

    Hess, H; Radtke, R; Deparade, W [Akademie der Wissenschaften der DDR, Berlin. Zentralinstitut fuer Elektronenphysik

    1978-02-21

    The author's theory on the development of LTE plasmas in low-inductance spark discharges has proved to be a useful tool in predicting the electric behaviour of such sparks. Their earlier experimental work was restricted to only one initial pressure, and in this paper they extend the examined pressure range to obtain some general conclusions on the pressure dependence of the spark behaviour.

  20. Method of core thermodynamic reliability determination in pressurized water reactors

    Energy Technology Data Exchange (ETDEWEB)

    Ackermann, G.; Horche, W. (Ingenieurhochschule Zittau (German Democratic Republic). Sektion Kraftwerksanlagenbau und Energieumwandlung)

    1983-01-01

    A statistical model appropriate to determine the thermodynamic reliability and the power-limiting parameter of PWR cores is described for cases of accidental transients. The model is compared with the hot channel model hitherto applied.

  1. Method of core thermodynamic reliability determination in pressurized water reactors

    International Nuclear Information System (INIS)

    Ackermann, G.; Horche, W.

    1983-01-01

    A statistical model appropriate to determine the thermodynamic reliability and the power-limiting parameter of PWR cores is described for cases of accidental transients. The model is compared with the hot channel model hitherto applied. (author)

  2. Size- and shape-dependent surface thermodynamic properties of nanocrystals

    Science.gov (United States)

    Fu, Qingshan; Xue, Yongqiang; Cui, Zixiang

    2018-05-01

    As the fundamental properties, the surface thermodynamic properties of nanocrystals play a key role in the physical and chemical changes. However, it remains ambiguous about the quantitative influence regularities of size and shape on the surface thermodynamic properties of nanocrystals. Thus by introducing interface variables into the Gibbs energy and combining Young-Laplace equation, relations between the surface thermodynamic properties (surface Gibbs energy, surface enthalpy, surface entropy, surface energy and surface heat capacity), respectively, and size of nanocrystals with different shapes were derived. Theoretical estimations of the orders of the surface thermodynamic properties of nanocrystals agree with available experimental values. Calculated results of the surface thermodynamic properties of Au, Bi and Al nanocrystals suggest that when r > 10 nm, the surface thermodynamic properties linearly vary with the reciprocal of particle size, and when r < 10 nm, the effect of particle size on the surface thermodynamic properties becomes greater and deviates from linear variation. For nanocrystals with identical equivalent diameter, the more the shape deviates from sphere, the larger the surface thermodynamic properties (absolute value) are.

  3. Thermodynamics

    CERN Document Server

    Fermi, Enrico

    1956-01-01

    Indisputably, this is a modern classic of science. Based on a course of lectures delivered by the author at Columbia University, the text is elementary in treatment and remarkable for its clarity and organization. Although it is assumed that the reader is familiar with the fundamental facts of thermometry and calorimetry, no advanced mathematics beyond calculus is assumed.Partial contents: thermodynamic systems, the first law of thermodynamics (application, adiabatic transformations), the second law of thermodynamics (Carnot cycle, absolute thermodynamic temperature, thermal engines), the entr

  4. Two-phase flows and heat transfer within systems with ambient pressure above the thermodynamic critical pressure

    Science.gov (United States)

    Hendricks, R. C.; Braun, M. J.; Mullen, R. L.

    1986-01-01

    In systems where the design inlet and outlet pressure P sub amb are maintained above the thermodynamic critical pressure P sub c, it is often assumed that heat and mass transfer are governed by single-phase relations and that two-phase flows cannot occur. This simple rule of thumb is adequate in many low-power designs but is inadequate for high-performance turbomachines, boilers, and other systems where two-phase regions can exist even though P sub amb P sub c. Heat and mass transfer and rotordynamic-fluid-mechanic restoring forces depend on momentum differences, and those for a two-phase zone can differ significantly from those for a single-phase zone. By using a laminar, variable-property bearing code and a rotating boiler code, pressure and temperature surfaces were determined that illustrate nesting of a two-phase region within a supercritical pressure region. The method of corresponding states is applied to bearings with reasonable rapport.

  5. Underlying thermodynamics of pH-dependent allostery.

    Science.gov (United States)

    Di Russo, Natali V; Martí, Marcelo A; Roitberg, Adrian E

    2014-11-13

    Understanding the effects of coupling protein protonation and conformational states is critical to the development of drugs targeting pH sensors and to the rational engineering of pH switches. In this work, we address this issue by performing a comprehensive study of the pH-regulated switch from the closed to the open conformation in nitrophorin 4 (NP4) that determines its pH-dependent activity. Our calculations show that D30 is the only amino acid that has two significantly different pKas in the open and closed conformations, confirming its critical role in regulating pH-dependent behavior. In addition, we describe the free-energy landscape of the conformational change as a function of pH, obtaining accurate estimations of free-energy barriers and equilibrium constants using different methods. The underlying thermodynamic model of the switch workings suggests the possibility of tuning the observed pKa only through the conformational equilibria, keeping the same conformation-specific pKas, as evidenced by the proposed K125L mutant. Moreover, coupling between the protonation and conformational equilibria results in efficient regulation and pH-sensing around physiological pH values only for some combinations of protonation and conformational equilibrium constants, placing constraints on their possible values and leaving a narrow space for protein molecular evolution. The calculations and analysis presented here are of general applicability and provide a guide as to how more complex systems can be studied, offering insight into how pH-regulated allostery works of great value for designing drugs that target pH sensors and for rational engineering of pH switches beyond the common histidine trigger.

  6. The pressure dependence of the spark constant

    International Nuclear Information System (INIS)

    Hess, H.; Radtke, R.; Deparade, W.

    1978-01-01

    The author's theory on the development of LTE plasmas in low-inductance spark discharges has proved to be a useful tool in predicting the electric behaviour of such sparks. Their earlier experimental work was restricted to only one initial pressure, and in this paper they extend the examined pressure range to obtain some general conclusions on the pressure dependence of the spark behaviour. (author)

  7. Thermodynamics of strange quark matter with the density-dependent bag constant

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The thermodynamics of strange quark matter with density dependent bag constant are studied self-consistently in the framework of the general ensemble theory and the MIT bag model.In our treatment,an additional term is found in the expression of pressure.With the additional term,the zero pressure locates exactly at the lowest energy state,indicating that our treatment is a self-consistently thermodynamic treatment.The self-consistent equations of state of strange quark matter in both the normal and color-flavor-locked phase are derived.They are both softer than the inconsistent ones.Strange stars in both the normal and color-flavor locked phase have smaller masses and radii in our treatment.It is also interesting to find that the energy density at a star surface in our treatment is much higher than that in the inconsistent treatment for both phases.Consequently,the surface properties and the corresponding observational properties of strange stars in our treatment are different from those in the inconsistent treatment.

  8. Thermodynamics of strange quark matter with the density-dependent bag constant

    Institute of Scientific and Technical Information of China (English)

    ZHU MingFeng; LIU GuangZhou; YU Zi; XU Yan; SONG WenTao

    2009-01-01

    The thermodynamics of strange quark matter with density dependent bag constant are studied selfconsistently in the framework of the general ensemble theory and the MIT bag model.In our treatment,an additional term Is found in the expression of pressure.With the additional term,the zero pressure locates exactly at the lowest energy state,Indicating that our treatment is a self-consistently thermodynamic treatment.The self-consistent equations of state of strange quark matter in both the normal and color-flavor-locked phase are derived.They are both softer than the inconsistent ones.Strange stars in both the normal and color-flavor locked phase have smaller masses and radii in our treatment.It is also interesting to find that the energy density at a star surface in our treatment is much higher than that In the inconsistent treatment for both phases.Consequently,the surface properties and the corresponding observational properties of strange stars in our treatment are different from those in the inconsistent treatment.

  9. Theoretical and experimental study: the size dependence of decomposition thermodynamics of nanomaterials

    International Nuclear Information System (INIS)

    Cui, Zixiang; Duan, Huijuan; Li, Wenjiao; Xue, Yongqiang

    2015-01-01

    In the processes of preparation and application of nanomaterials, the decomposition reactions of nanomaterials are often involved. However, there is a dramatic difference in decomposition thermodynamics between nanomaterials and the bulk counterparts, and the difference depends on the size of the particles that compose the nanomaterials. In this paper, the decomposition model of a nanoparticle was built, the theory of decomposition thermodynamics of nanomaterials was proposed, and the relations of the size dependence of thermodynamic quantities for the decomposition reactions were deduced. In experiment, taking the thermal decomposition of nano-Cu 2 (OH) 2 CO 3 with different particle sizes (the range of radius is at 8.95–27.4 nm) as a system, the reaction thermodynamic quantities were determined, and the regularities of size dependence of the quantities were summarized. These experimental regularities consist with the above thermodynamic relations. The results show that there is a significant effect of the size of particles composing a nanomaterial on the decomposition thermodynamics. When all the decomposition products are gases, the differences in thermodynamic quantities of reaction between the nanomaterials and the bulk counterparts depend on the particle size; while when one of the decomposition products is a solid, the differences depend on both the initial particle size of the nanoparticle and the decomposition ratio. When the decomposition ratio is very small, these differences are only related to the initial particle size; and when the radius of the nanoparticles approaches or exceeds 10 nm, the reaction thermodynamic functions and the logarithm of the equilibrium constant are linearly associated with the reciprocal of radius, respectively. The thermodynamic theory can quantificationally describe the regularities of the size dependence of thermodynamic quantities for decomposition reactions of nanomaterials, and contribute to the researches and the

  10. Temperature dependence of thermal pressure for NaCl

    Science.gov (United States)

    Singh, Chandra K.; Pande, Brijesh K.; Pandey, Anjani K.

    2018-05-01

    Engineering applications of the materials can be explored upto the desired limit of accuracy with the better knowledge of its mechanical and thermal properties such as ductility, brittleness and Thermal Pressure. For the resistance to fracture (K) and plastic deformation (G) the ratio K/G is treated as an indication of ductile or brittle character of solids. In the present work we have tested the condition of ductility and brittleness with the calculated values of K/G for the NaCl. It is concluded that the nature of NaCl can be predicted upto high temperature simply with the knowledge of its elastic stiffness constant only. Thermoelastic properties of materials at high temperature is directly related to thermal pressure and volume expansion of the materials. An expression for the temperature dependence of thermal pressure is formulated using basic thermodynamic identities. It is observed that thermal pressure ΔPth calculated for NaCl by using Kushwah formulation is in good agreement with the experimental values also the thermal pressure increases with the increase in temperature.

  11. Thermodynamic properties by Equation of state of liquid sodium under pressure

    Science.gov (United States)

    Li, Huaming; Sun, Yongli; Zhang, Xiaoxiao; Li, Mo

    Isothermal bulk modulus, molar volume and speed of sound of molten sodium are calculated through an equation of state of a power law form within good precision as compared with the experimental data. The calculated internal energy data show the minimum along the isothermal lines as the previous result but with slightly larger values. The calculated values of isobaric heat capacity show the unexpected minimum in the isothermal compression. The temperature and pressure derivative of various thermodynamic quantities in liquid Sodium are derived. It is discussed about the contribution from entropy to the temperature and pressure derivative of isothermal bulk modulus. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid Sodium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. By comparison with the results from experimental measurements and quasi-thermodynamic theory, the calculated values are found to be very close at melting point at ambient condition. Furthermore, several other thermodynamic quantities are also presented. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 11204200.

  12. First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al_3Ta compound under high pressure

    Directory of Open Access Journals (Sweden)

    W. Leini

    2018-03-01

    Full Text Available We have investigated the phonon, elastic and thermodynamic properties of L1_2 phase Al_3Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1_2 phase Al_3Ta possesses dynamical stability in the pressure range from 0 to 80 GPa due to the absence of imaginary frequencies. The pressure dependences of the elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus Y, B/G and Poisson's ratio ν have been analysed. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 80 GPa. The results of the elastic properties studies show that Al_3Ta compound possesses a higher hardness, improved ductility and plasticity under higher pressures. Further, we systematically investigate the thermodynamic properties, such as the Debye temperature Θ, heat capacity C_p, and thermal expansion coefficient α, and provide the relationships between thermal parameters and pressure.

  13. Pressure and volume in the first law of black hole thermodynamics

    Science.gov (United States)

    Dolan, Brian P.

    2011-12-01

    The mass of a black hole is interpreted, in terms of thermodynamic potentials, as being the enthalpy, with the pressure given by the cosmological constant. The volume is then defined as being the Legendre transform of the pressure, and the resulting relation between volume and pressure is explored in the case of positive pressure. A virial expansion is developed and a van der Waals like critical point determined. The first law of black hole thermodynamics includes a PdV term which modifies the maximal efficiency of a Penrose process. It is shown that, in four-dimensional spacetime with a negative cosmological constant, an extremal charged rotating black hole can have an efficiency of up to 75%, while for an electrically neutral rotating black hole this figure is reduced to 52%, compared to the corresponding values of 50% and 29% respectively when the cosmological constant is zero.

  14. Pressure and volume in the first law of black hole thermodynamics

    International Nuclear Information System (INIS)

    Dolan, Brian P

    2011-01-01

    The mass of a black hole is interpreted, in terms of thermodynamic potentials, as being the enthalpy, with the pressure given by the cosmological constant. The volume is then defined as being the Legendre transform of the pressure, and the resulting relation between volume and pressure is explored in the case of positive pressure. A virial expansion is developed and a van der Waals like critical point determined. The first law of black hole thermodynamics includes a PdV term which modifies the maximal efficiency of a Penrose process. It is shown that, in four-dimensional spacetime with a negative cosmological constant, an extremal charged rotating black hole can have an efficiency of up to 75%, while for an electrically neutral rotating black hole this figure is reduced to 52%, compared to the corresponding values of 50% and 29% respectively when the cosmological constant is zero. (paper)

  15. Thermodynamic functions and vapor pressures of uranium and plutonium oxides at high temperatures

    International Nuclear Information System (INIS)

    Green, D.W.; Reedy, G.T.; Leibowitz, L.

    1977-01-01

    The total energy release in a hypothetical reactor accident is sensitive to the total vapor pressure of the fuel. Thermodynamic functions which are accurate at high temperature can be calculated with the methods of statistical mechanics provided that needed spectroscopic data are available. This method of obtaining high-temperature vapor pressures should be greatly superior to the extrapolation of experimental vapor pressure measurements beyond the temperature range studied. Spectroscopic data needed for these calculations are obtained from infrared spectroscopy of matrix-isolated uranium and plutonium oxides. These data allow the assignments of the observed spectra to specific molecular species as well as the calculation of anharmonicities for monoxides, bond angles for dioxides, and molecular geometries for trioxides. These data are then employed, in combination with data on rotational and electronic molecular energy levels, to determine thermodynamic functions that are suitable for the calculation of high-temperature vapor pressures

  16. Thermodynamic analysis of transition pressure of δ-stabilized binary plutonium alloys

    International Nuclear Information System (INIS)

    Wang Qinghui

    1992-01-01

    The transformation of δ-stabilized binary plutonium alloys to α-Pu was studies by thermodynamic analysis. A transition pressure-composition equation which can characterize the high pressure transformation from δ to α was derived. Values calculated by the equation and values measured by experiments of published references have the same tendency. the following facts can be explained properly by this equation. (1)The transformation pressure increases linearly with the amount of an alloying element. (2) The slope of the plot of transformation pressure versus composition of δ-Pu alloys is inversely proportional to the minimum amount of solute required to retain δ-phase at room temperature and pressure. (3) Curves showing the relationship between transformation pressure and composition of various δ-stabilized binary alloys interact at the same point of zero solute (transformation pressure axis). In addition, some transformation pressures from δ to α of δ-stabilized alloys are predicted by using the modified theoretical equation

  17. Kinetic and thermodynamic analysis of ultra-high pressure and heat ...

    African Journals Online (AJOL)

    Purpose: To undertake comparative kinetic and thermodynamic analyses of the interaction of bovine serum albumin (BSA) with IgG pre-treated with ultra-high pressure (UHP) and moderate heat. Methods: BSA solutions were processed at 100 – 600 MPa and 25 – 40 °C. We applied an optical biosensor based on surface ...

  18. Thermodynamic properties of the liquid Hg-Tl alloys determined from vapour pressure measurements

    Directory of Open Access Journals (Sweden)

    Gierlotka W.

    2002-01-01

    Full Text Available The partial vapour pressure of mercury over liquid Hg-Tl liquid solutions were determined in the temperature range from 450 to 700 K by direct vapour pressure measurements carried out with the quartz gauge. From the measured ln pHg vs. T relationships activities of mercury were determined. Using Redlich-Kister formulas logarithms of the activity coefficients were described with the following equations: From which all thermodynamic functions in the solutions can be derived.

  19. Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

    Science.gov (United States)

    Erum, Nazia; Azhar Iqbal, Muhammad

    2017-12-01

    The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.

  20. Energy dependence of the thermodynamical parameters in nucleus-nucleus collisions from 1A to 200A GeV

    International Nuclear Information System (INIS)

    Hong, Byung Sik

    1999-01-01

    The energy dependence of the thermodynamical parameters in nucleus-nucleus collisions are studied from 1A to 200A GeV in the framework of the statistical thermal model. The energy and entropy densities, as well as the pressure, of hot and dense hadronic matter are calculated by using the available input parameters of the model. No discontinuity or steep rise in the thermodynamical parameters has been found. The equation of state in terms of the speed of sound is investigated as a function of the energy density, and it increases monotonically up to 200A GeV. The estimated sonic velocities above 10A GeV are very close to that of an ideal ultrarelativistic hadron gas in the presence of resonances

  1. Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B4C4

    Directory of Open Access Journals (Sweden)

    Baobing Zheng

    2015-03-01

    Full Text Available The compressibility, elastic anisotropy, and thermodynamic properties of the recently proposed tetragonal B4C4 (t-B4C4 are investigated under high temperature and high pressure by using of first-principles calculations method. The elastic constants, bulk modulus, shear modulus, Young’s modulus, Vickers hardness, Pugh’s modulus ratio, and Poisson’s ratio for t-B4C4 under various pressures are systematically explored, the obtained results indicate that t-B4C4 is a stiffer material. The elastic anisotropies of t-B4C4 are discussed in detail under pressure from 0 GPa to 100 GPa. The thermodynamic properties of t-B4C4, such as Debye temperature, heat capacity, and thermal expansion coefficient are investigated by the quasi-harmonic Debye model.

  2. Thermodynamic and energy efficiency analysis of power generation from natural salinity gradients by pressure retarded osmosis.

    Science.gov (United States)

    Yip, Ngai Yin; Elimelech, Menachem

    2012-05-01

    The Gibbs free energy of mixing dissipated when fresh river water flows into the sea can be harnessed for sustainable power generation. Pressure retarded osmosis (PRO) is one of the methods proposed to generate power from natural salinity gradients. In this study, we carry out a thermodynamic and energy efficiency analysis of PRO work extraction. First, we present a reversible thermodynamic model for PRO and verify that the theoretical maximum extractable work in a reversible PRO process is identical to the Gibbs free energy of mixing. Work extraction in an irreversible constant-pressure PRO process is then examined. We derive an expression for the maximum extractable work in a constant-pressure PRO process and show that it is less than the ideal work (i.e., Gibbs free energy of mixing) due to inefficiencies intrinsic to the process. These inherent inefficiencies are attributed to (i) frictional losses required to overcome hydraulic resistance and drive water permeation and (ii) unutilized energy due to the discontinuation of water permeation when the osmotic pressure difference becomes equal to the applied hydraulic pressure. The highest extractable work in constant-pressure PRO with a seawater draw solution and river water feed solution is 0.75 kWh/m(3) while the free energy of mixing is 0.81 kWh/m(3)-a thermodynamic extraction efficiency of 91.1%. Our analysis further reveals that the operational objective to achieve high power density in a practical PRO process is inconsistent with the goal of maximum energy extraction. This study demonstrates thermodynamic and energetic approaches for PRO and offers insights on actual energy accessible for utilization in PRO power generation through salinity gradients. © 2012 American Chemical Society

  3. A low pressure thermodynamic cycle for electric power generation without mechanical compressor

    International Nuclear Information System (INIS)

    Proto, G.; Lenti, R.

    1996-01-01

    According to the 2 nd thermodynamic law there is no compulsion to have an expansion from high pressure level to atmospheric pressure, the only reason relying upon the minimization of the plant volumetry which is just one of the overall cost parameters. A thermodynamic cycle without rotating machinery does exist in avionic applications like the RAMJET, in which air flowing at supersonic speed is compressed in a convergent duct before being heated in the combustion chamber and then expanded to a much higher MACH number. The concept discussed here, however, is referred to a physical principle of different nature. In fact the inlet air flow is quasi static, while the propelling kinetic energy is the residual energy following the gas combustion, expansion, cooling in Supersonic Flow and ultimately its fluidic compression in a convergent duct. The concept theoretically relies upon the so called 'Simple T 0 change' transformation, according to which, in a Supersonic Flow at constant cross section and without mechanical dissipation, a decrease in the gas stagnation temperature (T 0 ) will turn into an increase of its stagnation pressure. The paper discusses the feasibility of such a process, focusing on a specific conceptual application to a subatmospheric pressure, high temperature Brayton cycle getting to the conclusion that, even with the materials technology limitations, there is the potential for significant improvement of the actual thermodynamic cycle efficiency. (author). 6 figs.,1 tab., 2 refs

  4. DNS of transcritical turbulent boundary layers at supercritical pressures under abrupt variations in thermodynamic properties

    Science.gov (United States)

    Kawai, Soshi

    2014-11-01

    In this talk, we first propose a numerical strategy that is robust and high-order accurate for enabling to simulate transcritical flows at supercritical pressures under abrupt variations in thermodynamic properties due to the real fluid effects. The method is based on introducing artificial density diffusion in a physically-consistent manner in order to capture the steep variation of thermodynamic properties in transcritical conditions robustly, while solving a pressure evolution equation to achieve pressure equilibrium at the transcritical interfaces. We then discuss the direct numerical simulation (DNS) of transcritical heated turbulent boundary layers on a zero-pressure-gradient flat plate at supercritical pressures. To the best of my knowledge, the present DNS is the first DNS of zero-pressure-gradient flat-plate transcritical turbulent boundary layer. The turbulent kinetic budget indicates that the compressibility effects (especially, pressure-dilatation correlation) are not negligible at the transcritical conditions even if the flow is subsonic. The unique and interesting interactions between the real fluid effects and wall turbulence, and their turbulence statistics, which have never been seen in the ideal-fluid turbulent boundary layers, are also discussed. This work was supported in part by Japan Society for the Promotion of Science (JSPS) Grant-in-Aid for Young Scientists (A) KAKENHI 26709066 and the JAXA International Top Young Fellowship Program.

  5. First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

    International Nuclear Information System (INIS)

    Zhang Xiao-Lin; Wu Yuan-Yuan; Shao Xiao-Hong; Lu Yong; Zhang Ping

    2016-01-01

    The high pressure behaviors of Th 4 H 15 and ThH 2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy–volume relations, the bct phase of ThH 2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH 2 and bcc Th 4 H 15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH 2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th 4 H 15 and bct ThH 2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH 2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th 4 H 15 and ThH 2 . (paper)

  6. First-principles study of the elastic and thermodynamic properties of thorium hydrides at high pressure

    Science.gov (United States)

    Xiao-Lin, Zhang; Yuan-Yuan, Wu; Xiao-Hong, Shao; Yong, Lu; Ping, Zhang

    2016-05-01

    The high pressure behaviors of Th4H15 and ThH2 are investigated by using the first-principles calculations based on the density functional theory (DFT). From the energy-volume relations, the bct phase of ThH2 is more stable than the fcc phase at ambient conditions. At high pressure, the bct ThH2 and bcc Th4H15 phases are more brittle than they are at ambient pressure from the calculated elastic constants and the Poisson ratio. The thermodynamic stability of the bct phase ThH2 is determined from the calculated phonon dispersion. In the pressure domain of interest, the phonon dispersions of bcc Th4H15 and bct ThH2 are positive, indicating the dynamical stability of these two phases, while the fcc ThH2 is unstable. The thermodynamic properties including the lattice vibration energy, entropy, and specific heat are predicted for these stable phases. The vibrational free energy decreases with the increase of the temperature, and the entropy and the heat capacity are proportional to the temperature and inversely proportional to the pressure. As the pressure increases, the resistance to the external pressure is strengthened for Th4H15 and ThH2. Project supported by the Long-Term Subsidy Mechanism from the Ministry of Finance and the Ministry of Education of China.

  7. [Changes in intraocular pressure depending on posture].

    Science.gov (United States)

    Barac, Ramona; Pop, Monica; Tătaru, C; Gheorghe, A; Bădescu, Silvia; Stanciu, Maria; Burcea, M

    2014-01-01

    Glaucoma is an important eye disease that, left untreated, causes irreversible blindness by affecting optic nerve threads. Decreasing intraocular pressure and maintaining it at a low level throughout the day is one of the objectives of antiglaucoma therapy. This is a prospective study conducted on a sample of 80 patients who presented at "Emergency Eye Hospital" Bucharest between 1st of December 2013 30th of July 2014. Patients were divided into two groups: 40 patients with glaucoma and 40 patients without glaucoma (control group). THE OBJECTIVE OF THE STUDY: To determine changes in intraocular pressure that may occur depending on body posture and the correlations between changes in intraocular pressure and glaucoma, obesity, hypertension. These IOP changes may be important in the progression of glaucoma regarding that one third of our time is spent on supine position during night. RESULTS AND CONCLUZIONS: IOP varies from sitting down to supine position. IOP increases in supine in most patients (with or without glaucoma) with an average of 1.25 mmHg. The increase among patients with glaucoma is higher (1.67 mmHg) compared to those without glaucoma (0.82 mmHg). In patients with hypertension and glaucoma, IOP increased with 2.62 mmHg. In patients with hypertension and obesity IOP increased with 2.5 mmHg.

  8. Path Dependency of High Pressure Phase Transformations

    Science.gov (United States)

    Cerreta, Ellen

    2017-06-01

    At high pressures titanium and zirconium are known to undergo a phase transformation from the hexagonal close packed (HCP), alpha-phase to the simple-hexagonal, omega-phase. Under conditions of shock loading, the high-pressure omega-phase can be retained upon release. It has been shown that temperature, peak shock stress, and texture can influence the transformation. Moreover, under these same loading conditions, plastic processes of slip and twinning are also affected by similar differences in the loading path. To understand this path dependency, in-situ velocimetry measurements along with post-mortem metallographic and neutron diffraction characterization of soft recovered specimens have been utilized to qualitatively understand the kinetics of transformation, quantify volume fraction of retained omega-phase and characterize the shocked alpha and omega-phases. Together the work described here can be utilized to map the non-equilibrium phase diagram for these metals and lend insight into the partitioning of plastic processes between phases during high pressure transformation. In collaboration with: Frank Addesssio, Curt Bronkhorst, Donald Brown, David Jones, Turab Lookman, Benjamin Morrow, Carl Trujillo, Los Alamos National Lab.; Juan Pablo Escobedo-Diaz, University of New South Wales; Paulo Rigg, Washington State University.

  9. A thermodynamic evaluation on high pressure condenser of double effect absorption refrigeration system

    International Nuclear Information System (INIS)

    Yılmaz, İbrahim Halil; Saka, Kenan; Kaynakli, Omer

    2016-01-01

    One of the parameters affecting the COP of the absorption system can be considered as the thermal balance between the high pressure condenser (HPC) and the low pressure generator (LPG) since heat rejected from the HPC is utilized as an energy source by the LPG. Condensation of the water vapor in the HPC depends on the heat removal via the LPG. This circumstance is significant for making an appropriate design and a controllable system with high performance in practical applications. For this reason, a thermodynamic analysis for the HPC of a double effect series flow water/lithium bromide absorption refrigeration system was emphasized in this study. A simulation was developed to investigate the energy transfer between the HPC and LPG. The results show that the proper designation of the HPC temperature improves the COP and ECOP due its significant impact, and its value necessarily has to be higher than the outlet temperature of the LPG based on the operating scheme. Furthermore, the COP and ECOP of the absorption system can be raised in the range of 9.72–35.09% in case of 2 °C-temperature increment in the HPC under the described conditions to be applied. - Highlights: • Thermal balance in HPC/LPG unit of a double effect absorption system was studied. • A simulation program was developed and its outputs were validated. • A parametric study was conducted for a wide range of component temperatures. • Proper designation of the HPC temperature improves the COP and ECOP. • The system performance raised 9.72–35.09% by controlling the HPC temperature.

  10. Control of Thermodynamical System with Input-Dependent State Delays

    DEFF Research Database (Denmark)

    Bendtsen, Jan Dimon; Krstic, Miroslav

    2013-01-01

    We consider control of a cooling system with several consumers that require cooling from a common source. The flow feeding coolant to the consumers can be controlled, but due to significant physical distances between the common source and the consumers, the coolant flow takes a non......-negligible amount of time to travel to the consumers, giving rise to input-dependent state delays. We first present a simple bilinear model of the system, followed by a state feedback control design that is able to stabilize the system at a chosen equilibrium in spite of the delays. We also present a heuristic...

  11. First-Principle Calculations for Thermodynamic Properties of LiBC Under High Temperature and High Pressure

    Institute of Scientific and Technical Information of China (English)

    LIU Zhong-Li; CHENG Yan; TAN Ni-Na; GOU Qing-Quan

    2006-01-01

    The thermodynamic properties of LiBC are investigated by using the full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT) and using the quasi-harmonic Debye model. The dependencies of the normalized lattice parameters a/a0 and c/c0, the ratio (c/a)/2, the normalized primitive volume V/V0 on pressure and temperature are successfully obtained. It is found that the interlayer covalent interactions (Li-B bonds or Li-C bonds) are more sensitive to temperature and pressure than intralayer ones (B-C bonds), as gives rise to the extreme lattice anisotropy in the bulk hcp LiBC.

  12. A novel pressure variation study on electronic structure, mechanical stability and thermodynamic properties of potassium based fluoroperovskite

    Science.gov (United States)

    Erum, Nazia; Azhar Iqbal, Muhammad

    2017-09-01

    The effect of pressure variation on stability, structural parameters, elastic constants, mechanical, electronic and thermodynamic properties of cubic SrKF3 fluoroperovskite have been investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method combined with Quasi-harmonic Debye model in which the phonon effects are considered. The calculated lattice parameters show a prominent decrease in lattice constant and bonds length with the increase in pressure. The application of pressure from 0 to 25 GPa reveals a predominant characteristic associated with widening of bandgap with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is also observed at elevated pressure ranges. We have successfully computed variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities at pressure and temperature in the range of 0-25 GPa and 0-600 K.

  13. Thermodynamic analysis of synthetic hydrocarbon fuel production in pressurized solid oxide electrolysis cells

    DEFF Research Database (Denmark)

    Sun, Xiufu; Chen, Ming; Jensen, Søren Højgaard

    2012-01-01

    A promising way to store wind and solar electricity is by electrolysis of H2O and CO2 using solid oxide electrolysis cells (SOECs) to produce synthetic hydrocarbon fuels that can be used in existing fuel infrastructure. Pressurized operation decreases the cell internal resistance and enables...... improved system efficiency, potentially lowering the fuel production cost significantly. In this paper, we present a thermodynamic analysis of synthetic methane and dimethyl ether (DME) production using pressurized SOECs, in order to determine feasible operating conditions for producing the desired......, and outlet gas composition. For methane production, low temperature and high pressure operation could improve the system efficiency, but might lead to a higher capital cost. For DME production, high pressure SOEC operation necessitates higher operating temperature in order to avoid carbon formation at higher...

  14. Gravitational pressure, apparent horizon and thermodynamics of FLRW universe in the teleparallel gravity

    Science.gov (United States)

    da Rocha-Neto, J. F.; Morais, B. R.

    2018-04-01

    In the context of the teleparallel equivalent of general relativity the concept of gravitational pressure and gravitational energy-momentum arisen in a natural way. In the case of a Friedmann-Lemaitre-Robertson-Walker space FLRW we obtain the total energy contained inside the apparent horizon and the radial pressure over the apparent horizon area. We use these definitions to written a thermodynamics relation TAdSA = dEA+PAdVA at the apparent horizon, where EA is the total energy inside the apparent horizon, VA is the areal volume of the apparent horizon, PA is the radial pressure over the apparent horizon area, SA is the entropy which can be assumed as one quarter of the apparent horizon area only for a non stationary apparent horizon. We identify TA as the temperature at the surface of the apparent horizon. We shown that for all expanding accelerated FLRW model of universe the radial pressure is positive.

  15. Thermodynamic data of water on smectite surface and those applications to swelling pressure of compacted bentonite

    International Nuclear Information System (INIS)

    Sato, H.

    2009-01-01

    Swelling pressure was discussed focusing on the thermodynamic properties of water on smectite (montmorillonite) which is the major clay mineral constituent of the bentonite buffer. The thermodynamic data of the water on the smectite surface were obtained as a function of water content and temperature in a range of dry density 0.6-0.9 Mg/m 3 . Purified Na-smectite of which all interlayer cations were exchanged with Na+ ions, was used. The activity (a H 2 O ) and the relative partial molar Gibbs free energy (ΔG H 2 O ) of the water were obtained at 25 C. Both a H 2 O and ΔG H 2 O decreased with a decrease of water content, and similar results were obtained to data reported for montmorillonite (Kunipia-F bentonite). Since the specific surface area of smectite is about 800 m 2 /g, water up to approximately 2 water layers from smectite surface is thermodynamically evaluated to be bound. Swelling pressure versus smectite partial density was calculated based on ΔG H 2 O and compared to data experimentally obtained for various kinds of bentonites. The calculated results were in good agreement with the measured data over the range of smectite partial density between 1.0 and 2.0 Mg/m 3 . (author)

  16. A thermodynamically consistent model for granular-fluid mixtures considering pore pressure evolution and hypoplastic behavior

    Science.gov (United States)

    Hess, Julian; Wang, Yongqi

    2016-11-01

    A new mixture model for granular-fluid flows, which is thermodynamically consistent with the entropy principle, is presented. The extra pore pressure described by a pressure diffusion equation and the hypoplastic material behavior obeying a transport equation are taken into account. The model is applied to granular-fluid flows, using a closing assumption in conjunction with the dynamic fluid pressure to describe the pressure-like residual unknowns, hereby overcoming previous uncertainties in the modeling process. Besides the thermodynamically consistent modeling, numerical simulations are carried out and demonstrate physically reasonable results, including simple shear flow in order to investigate the vertical distribution of the physical quantities, and a mixture flow down an inclined plane by means of the depth-integrated model. Results presented give insight in the ability of the deduced model to capture the key characteristics of granular-fluid flows. We acknowledge the support of the Deutsche Forschungsgemeinschaft (DFG) for this work within the Project Number WA 2610/3-1.

  17. Thermodynamics of clathrate hydrate at low and high pressures with application to the outer solar system

    Science.gov (United States)

    Lunine, J. I.; Stevenson, D. J.

    1985-01-01

    The thermodynamic stability of clathrate hydrate is calculated to predict the formation conditions corresponding to a range of solar system parameters. The calculations were performed using the statistical mechanical theory developed by van der Waals and Platteeuw (1959) and existing experimental data concerning clathrate hydrate and its components. Dissociation pressures and partition functions (Langmuir constants) are predicted at low pressure for CO clathrate (hydrate) using the properties of chemicals similar to CO. It is argued that nonsolar but well constrained noble gas abundances may be measurable by the Galileo spacecraft in the Jovian atmosphere if the observed carbon enhancement is due to bombardment of the atmosphere by clathrate-bearing planetesimals sometime after planetary formation. The noble gas abundances of the Jovian satellite Titan are predicted, assuming that most of the methane in Titan is accreted as clathrate. It is suggested that under thermodynamically appropriate conditions, complete clathration of water ice could have occurred in high-pressure nebulas around giant planets, but probably not in the outer solar nebula. The stability of clathrate in other pressure ranges is also discussed.

  18. Microsoft excel spreadsheets for calculation of P-V-T relations and thermodynamic properties from equations of state of MgO, diamond and nine metals as pressure markers in high-pressure and high-temperature experiments

    Science.gov (United States)

    Sokolova, Tatiana S.; Dorogokupets, Peter I.; Dymshits, Anna M.; Danilov, Boris S.; Litasov, Konstantin D.

    2016-09-01

    We present Microsoft Excel spreadsheets for calculation of thermodynamic functions and P-V-T properties of MgO, diamond and 9 metals, Al, Cu, Ag, Au, Pt, Nb, Ta, Mo, and W, depending on temperature and volume or temperature and pressure. The spreadsheets include the most common pressure markers used in in situ experiments with diamond anvil cell and multianvil techniques. The calculations are based on the equation of state formalism via the Helmholtz free energy. The program was developed using Visual Basic for Applications in Microsoft Excel and is a time-efficient tool to evaluate volume, pressure and other thermodynamic functions using T-P and T-V data only as input parameters. This application is aimed to solve practical issues of high pressure experiments in geosciences and mineral physics.

  19. Spectroscopic and thermodynamic properties of molecular hydrogen dissolved in water at pressures up to 200 MPa

    Science.gov (United States)

    Borysow, Jacek; del Rosso, Leonardo; Celli, Milva; Moraldi, Massimo; Ulivi, Lorenzo

    2014-04-01

    We have measured the Raman Q-branch of hydrogen in a solution with water at a temperature of about 280 K and at pressures from 20 to 200 MPa. From a least-mean-square fitting analysis of the broad Raman Q-branch, we isolated the contributions from the four lowest individual roto-vibrational lines. The vibrational lines were narrower than the pure rotational Raman lines of hydrogen dissolved in water measured previously, but significantly larger than in the gas. The separations between these lines were found to be significantly smaller than in gaseous hydrogen and their widths were slightly increasing with pressure. The lines were narrowing with increasing rotational quantum number. The Raman frequencies of all roto-vibrational lines were approaching the values of gas phase hydrogen with increasing pressure. Additionally, from the comparison of the integrated intensity signal of Q-branch of hydrogen to the integrated Raman signal of the water bending mode, we have obtained the concentration of hydrogen in a solution with water along the 280 K isotherm. Hydrogen solubility increases slowly with pressure, and no deviation from a smooth behaviour was observed, even reaching thermodynamic conditions very close to the transition to the stable hydrogen hydrate. The analysis of the relative hydrogen concentration in solution on the basis of a simple thermodynamic model has allowed us to obtain the molar volume for the hydrogen gas/water solution. Interestingly, the volume relative to one hydrogen molecule in solution does not decrease with pressure and, at high pressure, is larger than the volume pertinent to one molecule of water. This is in favour of the theory of hydrophobic solvation, for which a larger and more stable structure of the water molecules is expected around a solute molecule.

  20. Dependence of osmotic pressure on solution properties

    International Nuclear Information System (INIS)

    Fritz, S.J.

    1978-01-01

    Hydrostatic pressure, temperature, salt concentration, and the chemical composition of the salt are parameters affecting solution properties. Pressure and temperature have little effect on osmosis, but osmotic pressure variations due to type of dissolved salt may be significant, especially at high concentrations. For a given salt solution, concentration variations cause large differences in osmotic pressure. A representative difference in concentration across a clay layer in a relatively shallow groundwater system might be 100 to 1,000 ppm. When expressed as ppm NaCl, this difference could cause a head difference of 0.8 to 8 meters of water if one of the rock bodies were closed to fluid escape

  1. Thermodynamics of InxGa1-xN MOVPE using x-dependent interaction parameter

    International Nuclear Information System (INIS)

    Moon, Won Ha; Kim, Changsung Sean; Choi, Chang Hwan

    2007-01-01

    Thermodynamic properties of In x Ga 1-x N MOVPE are investigated using x-dependent interaction parameter. The interaction parameter (Ω=-1.3435x+6.1607 (kcal/mol)) dependent on In composition is calculated using a molecular-mechanics method to investigate the phase stability of InGaN. This parameter is more reliable than that proposed until now. The phase diagram and critical temperature (1392 K at x=0.44) of In x Ga 1-x N are also obtained. With this interaction parameter, many thermodynamic characteristics of InGaN by the change of In composition, input V/III ratio, and input mol ratio of group III sources are calculated to predict the growth condition of InGaN. These results are in agreement with other data for InGaN. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Deep ice and salty oceans of icy worlds, how high pressures influence their thermodynamics and provide constrains on extraterrestrial habitability

    Science.gov (United States)

    Journaux, B.; Brown, J. M.; Bollengier, O.; Abramson, E.

    2017-12-01

    As in Earth arctic and Antarctic regions, suspected extraterrestrial deep oceans in icy worlds (i.e. icy moons and water-rich exoplanets) chemistry and thermodynamic state will strongly depend on their equilibrium with H2O ice and present solutes. Na-Mg-Cl-SO4 salt species are currently the main suspected ionic solutes to be present in deep oceans based on remote sensing, magnetic field measurements, cryovolcanism ice grains chemical analysis and chondritic material aqueous alteration chemical models. Unlike on our planet, deep extraterrestrial ocean might also be interacting at depth with high pressure ices (e.g. III, V, VI, VI, X) which have different behavior compared to ice Ih. Unfortunately, the pressures and temperatures inside these hydrospheres differ significantly from the one found in Earth aqueous environments, so most of our current thermodynamic databases do not cover the range of conditions relevant for modeling realistically large icy worlds interiors. Recent experimental results have shown that the presence of solutes, and more particularly salts, in equilibrium with high pressure ices have large effects on the stability, buoyancy and chemistry of all the phases present at these extreme conditions. High pressure in-situ measurements using diamond anvil cell apparatus were operated both at the University of washington and at the European Synchrotron Radiation Facility on aqueous systems phase diagrams with Na-Mg-Cl-SO4 species, salt incorporation in high pressure ices and density inversions between the solid and the fluids. These results suggest a more complex picture of the interior structure, dynamic and chemical evolution of large icy worlds hydrospheres when solutes are taken into account, compared to current models mainly using pure water. Based on our in-situ experimental measurements, we propose the existence of new liquid environments at greater depths and the possibility of solid state transport of solute through the high pressure ices

  3. Dependency of radon entry on pressure difference

    International Nuclear Information System (INIS)

    Kokotti, H.; Kalliokoski, P.

    1992-01-01

    Radon levels, ventilation rate and pressure differences were monitored continuously in four apartment houses with different ventilation systems. Two of them were ventilated by mechanical exhaust, one by mechanical supply and exhaust, and one by natural ventilation. The two-storey houses were constructed from concrete elements on a slab and located on a gravel esker. It was surprising to find that increasing the ventilation rate increased levels of radon in the apartments. Increased ventilation caused increased outdoor-indoor pressure difference, which in turn increased the entry rate of radon and counteracted the diluting effect of ventilation. The increase was significant when the outdoor-indoor pressure difference exceeded 5 Pa. Especially in the houses with mechanical exhaust ventilation the pressure difference was the most important factor of radon entry rate, and contributed up to several hundred Bq m -3 h -1 . (Author)

  4. Pressure dependence of dynamical heterogeneity in water

    International Nuclear Information System (INIS)

    Teboul, Victor

    2008-01-01

    Using molecular dynamics simulations we investigate the effect of pressure on the dynamical heterogeneity in water. We show that the effect of a pressure variation in water is qualitatively different from the effect of a temperature variation on the dynamical heterogeneity in the liquid. We observe a strong decrease of the aggregation of molecules of low mobility together with a decrease of the characteristic time associated with this aggregation. However, the aggregation of the most mobile molecules and the characteristic time of this aggregation are only slightly affected. In accordance with this result, the non-Gaussian parameter shows an important decrease with pressure while the characteristic time t* of the non-Gaussian parameter is only slightly affected. These results highlight then the importance of pressure variation investigations in low temperature liquids on approach to the glass transition

  5. Thermodynamic Modeling and Mechanical Design of a Liquid Nitrogen Vaporization and Pressure Building Device

    Science.gov (United States)

    Leege, Brian J.

    The design of a liquid nitrogen vaporization and pressure building device that has zero product waste while recovering some of its stored energy is of interest for the cost reduction of nitrogen for use in industrial processes. Current devices may waste up to 30% of the gaseous nitrogen product by venting it to atmosphere. Furthermore, no attempt is made to recover the thermal energy available in the coldness of the cryogen. A seven step cycle with changing volumes and ambient heat addition is proposed, eliminating all product waste and providing the means of energy recovery from the nitrogen. This thesis discusses the new thermodynamic cycle and modeling as well as the mechanical design and testing of a prototype device. The prototype was able to achieve liquid nitrogen vaporization and pressurization up to 1000 psi, while full cycle validation is ongoing with promising initial results.

  6. Modeling ARRM Xenon Tank Pressurization Using 1D Thermodynamic and Heat Transfer Equations

    Science.gov (United States)

    Gilligan, Patrick; Tomsik, Thomas

    2016-01-01

    As a first step in understanding what ground support equipment (GSE) is required to provide external cooling during the loading of 5,000 kg of xenon into 4 aluminum lined composite overwrapped pressure vessels (COPVs), a modeling analysis was performed using Microsoft Excel. The goals of the analysis were to predict xenon temperature and pressure throughout loading at the launch facility, estimate the time required to load one tank, and to get an early estimate of what provisions for cooling xenon might be needed while the tanks are being filled. The model uses the governing thermodynamic and heat transfer equations to achieve these goals. Results indicate that a single tank can be loaded in about 15 hours with reasonable external coolant requirements. The model developed in this study was successfully validated against flight and test data. The first data set is from the Dawn mission which also utilizes solar electric propulsion with xenon propellant, and the second is test data from the rapid loading of a hydrogen cylindrical COPV. The main benefit of this type of model is that the governing physical equations using bulk fluid solid temperatures can provide a quick and accurate estimate of the state of the propellant throughout loading which is much cheaper in terms of computational time and licensing costs than a Computation Fluid Dynamics (CFD) analysis while capturing the majority of the thermodynamics and heat transfer.

  7. Modeling Xenon Tank Pressurization using One-Dimensional Thermodynamic and Heat Transfer Equations

    Science.gov (United States)

    Gilligan, Ryan P.; Tomsik, Thomas M.

    2017-01-01

    As a first step in understanding what ground support equipment (GSE) is required to provide external cooling during the loading of 5,000 kg of xenon into 4 aluminum lined composite overwrapped pressure vessels (COPVs), a modeling analysis was performed using Microsoft Excel. The goals of the analysis were to predict xenon temperature and pressure throughout loading at the launch facility, estimate the time required to load one tank, and to get an early estimate of what provisions for cooling xenon might be needed while the tanks are being filled. The model uses the governing thermodynamic and heat transfer equations to achieve these goals. Results indicate that a single tank can be loaded in about 15 hours with reasonable external coolant requirements. The model developed in this study was successfully validated against flight and test data. The first data set is from the Dawn mission which also utilizes solar electric propulsion with xenon propellant, and the second is test data from the rapid loading of a hydrogen cylindrical COPV. The main benefit of this type of model is that the governing physical equations using bulk fluid solid temperatures can provide a quick and accurate estimate of the state of the propellant throughout loading which is much cheaper in terms of computational time and licensing costs than a Computation Fluid Dynamics (CFD) analysis while capturing the majority of the thermodynamics and heat transfer.

  8. Vapor pressures, thermodynamic stability, and fluorescence properties of three 2,6-alkyl naphthalenes.

    Science.gov (United States)

    Santos, Ana Filipa L O M; Oliveira, Juliana A S A; Ribeiro da Silva, Maria D M C; Monte, Manuel J S

    2016-03-01

    This work reports the experimental determination of relevant thermodynamic properties and the characterization of luminescence properties of the following polycyclic aromatic hydrocarbons (PAHs): 2,6-diethylnaphthalene, 2,6-diisopropylnaphthalene and 2,6-di-tert-butylnaphthalene. The standard (p(o) = 0.1 MPa) molar enthalpies of combustion, ΔcHm(o), of the three compounds were determined using static bomb combustion calorimetry. The vapor pressures of the crystalline phase of 2,6-diisopropylnaphthalene and 2,6-di-tert-butylnaphthalene were measured at different temperatures using the Knudsen effusion method and the vapor pressures of both liquid and crystalline phases of 2,6-diethylnaphthalene were measured by means of a static method. The temperatures and the molar enthalpies of fusion of the three compounds were determined using differential scanning calorimetry. The gas-phase molar heat capacities and absolute entropies of the three 2,6-dialkylnaphthalenes studied were determined computationally. The thermodynamic stability of the compounds in both the crystalline and gaseous phases was evaluated by the determination of the Gibbs energies of formation and compared with the ones reported in the literature for 2,6-dimethylnaphthalene. From fluorescence spectroscopy measurements, the optical properties of the compounds studied and of naphthalene were evaluated in solution and in the solid state. Copyright © 2015 Elsevier Ltd. All rights reserved.

  9. LH2 tank pressure control by thermodynamic vent system (TVS) at zero gravity

    Science.gov (United States)

    Wang, B.; Huang, Y. H.; Chen, Z. C.; Wu, J. Y.; Li, P.; Sun, P. J.

    2017-02-01

    Thermodynamic vent system (TVS) is employed for pressure control of propellant tanks at zero gravity. An analytical lumped parameter model is developed to predict pressure variation in an 18.09 m3 liquid hydrogen tank equipped with TVS. Mathematical simulations are carried out assuming tank is filled up to 75% volume (liquid mass equals to 945 kg) and is subjected to heat flux of 0.76 W/m2. Tank pressure controls at 165.5-172.4, 165.5-179.3 and 165.5-182.2 kPa are compared with reference to number of vent cycles, vent duration per cycle and loss of hydrogen. Analysis results indicate that the number of vent cycles significantly decreases from 62 to 21 when tank pressure control increases from 6.9 to 20.4 kPa. Also, duration of vent cycle increases from 63 to 152 and cycle duration decreases from 3920 to 3200 s. Further, the analysis result suggests that LH2 evaporation loss per day decreases from 0.17 to 0.14%. Based on the results of analysis, TVS is found effective in controlling the propellant tank pressure in zero gravity.

  10. Investigations of structural, elastic, electronic and thermodynamic properties of lutetium filled skutterudite LuFe4P12 under pressure effect: FP-LMTO method

    Directory of Open Access Journals (Sweden)

    Boudia Keltouma

    2015-12-01

    Full Text Available Structural, elastic, electronic and thermodynamic properties of ternary cubic filled skutterudite compound were calculated. We have computed the elastic modulus and its pressure dependence. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which phononic effects are considered, the effect of pressure P (0 to 50 GPa and temperature T (0 to 3000 °C on the lattice constant, elastic parameters, bulk modulus B, heat capacity, thermal expansion coefficient α, internal energy U, entropy S, Debye temperature θD, Helmholtz free energy A, and Gibbs free energy G are investigated.

  11. Thermodynamics of aqueous methyldiethanolamine (MDEA) and methyldiethanolammonium chloride (MDEAH+Cl-) over a wide range of temperature and pressure: Apparent molar volumes, heat capacities, and isothermal compressibilities

    International Nuclear Information System (INIS)

    Hawrylak, B.; Palepu, R.; Tremaine, Peter R.

    2006-01-01

    Apparent molar volumes of aqueous methyldiethanolamine and its salt were determined with platinum vibrating tube densitometers over a range of temperatures from 283K= o , heat capacities C p o , and isothermal compressibilities κ T o . The standard partial molar volumes V o for the neutral amine and its salt show increasingly positive and negative values, respectively, at high temperatures and pressures, as predicted by corresponding states and group additivity arguments. The density model and the revised Helgeson-Kirkham-Flowers (HKF) model have been used to represent the temperature and pressure dependence of the standard partial molar properties to yield a full thermodynamic description of the system

  12. Adiabatic pressure dependence of the 2.7 and 1.9 micron water vapor bands

    Science.gov (United States)

    Mathai, C. V.; Walls, W. L.; Broersma, S.

    1977-01-01

    An acoustic excitation technique is used to determine the adiabatic pressure derivative of the spectral absorptance of the 2.7 and 1.9 micron water vapor bands, and the 3.5 micron HCl band. The dependence of this derivative on thermodynamic parameters such as temperature, concentration, and pressure is evaluated. A cross-flow water vapor system is used to measure spectral absorptance. Taking F as the ratio of nonrigid to rotor line strengths, it is found that an F factor correction is needed for the 2.7 micron band. The F factor for the 1.9 micron band is also determined. In the wings of each band a wavelength can be found where the concentration dependence is predominant. Farther out in the wings a local maximum occurs for the temperature derivative. It is suggested that the pressure derivative is significant in the core of the band.

  13. Thermodynamic and fluid mechanic analysis of rapid pressurization in a dead-end tube

    Science.gov (United States)

    Leslie, Ian H.

    1989-01-01

    Three models have been applied to very rapid compression of oxygen in a dead-ended tube. Pressures as high as 41 MPa (6000 psi) leading to peak temperatures of 1400 K are predicted. These temperatures are well in excess of the autoignition temperature (750 K) of teflon, a frequently used material for lining hoses employed in oxygen service. These findings are in accord with experiments that have resulted in ignition and combustion of the teflon, leading to the combustion of the stainless steel braiding and catastrophic failure. The system analyzed was representative of a capped off-high-pressure oxygen line, which could be part of a larger system. Pressurization of the larger system would lead to compression in the dead-end line, and possible ignition of the teflon liner. The model consists of a large plenum containing oxygen at the desired pressure (500 to 6000 psi). The plenum is connected via a fast acting valve to a stainless steel tube 2 cm inside diameter. Opening times are on the order of 15 ms. Downstream of the valve is an orifice sized to increase filling times to around 100 ms. The total length from the valve to the dead-end is 150 cm. The distance from the valve to the orifice is 95 cm. The models describe the fluid mechanics and thermodynamics of the flow, and do not include any combustion phenomena. A purely thermodynamic model assumes filling to be complete upstream of the orifice before any gas passes through the orifice. This simplification is reasonable based on experiment and computer modeling. Results show that peak temperatures as high as 4800 K can result from recompression of the gas after expanding through the orifice. An approximate transient model without an orifice was developed assuming an isentropic compression process. An analytical solution was obtained. Results indicated that fill times can be considerably shorter than valve opening times. The third model was a finite difference, 1-D transient compressible flow model. Results from

  14. Thermodynamic properties of OsB under high temperature and high pressure

    Science.gov (United States)

    Chen, Hai-Hua; Li, Zuo; Cheng, Yan; Bi, Yan; Cai, Ling-Cang

    2011-09-01

    The energy-volume curves of OsB have been obtained using the first-principles plane-wave ultrasoft-pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA) and local density approximation (LDA). Using the quasi-harmonic Debye model we first analyze the specific heat, the coefficients of thermal expansion as well as the thermodynamic Grüneisen parameter of OsB in a wide temperature range at high pressure. At temperature 300 K, the coefficients of thermal expansion αV by LDA and GGA calculations are 1.67×10 -5 1/K and 2.01×10 -5 1/K, respectively. The specific heat of OsB at constant pressure (volume) is also calculated. Meanwhile, we find that the Debye temperature of OsB increases monotonically with increasing pressure. The present study leads to a better understanding of how the OsB materials respond to pressure and temperature.

  15. Composition dependence of the thermodynamic activity and lattice parameter of zeta nickel-indium

    International Nuclear Information System (INIS)

    Bhattacharya, B.; Masson, D.B.

    1976-01-01

    The vapor pressure of indium over six alloys in the zeta phase of the nickel-indium system was measured by the method of atomic absorption. Values of thermodynamic activity were calculated from the vapor pressure, and partial heat and entropy of indium were calculated from the temperature coefficients. The lattice parameters of the hexagonal B8 2 unit cell of all alloys were calculated from X-ray diffraction powder patterns. It was found that the a lattice parameter passed through a minimum at the same composition that the excess chemical potential showed a sharp change of slope, when graphed as a function of composition. These effects were similar to those observed previously which have been attributed to overlap by the Fermi surface of a Brillouin zone face. In the present case they were attributed to overlap of the Fermi surface across faces tentatively identified as the [110] faces of the Brillouin zone of the B8 2 structure. The influence of substitutional disorder was also considered as a cause of the thermodynamic effects, but this was rejected because it does not explain the minimum in lattice parameter. (Auth.)

  16. Changing the Mechanism for CO 2 Hydrogenation Using Solvent-Dependent Thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Burgess, Samantha A. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Appel, Aaron M. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Linehan, John C. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA; Wiedner, Eric S. [Catalysis Science Group, Pacific Northwest National Laboratory, P.O. Box 999 Richland WA 99352 USA

    2017-10-23

    A critical scientific challenge for utilization of CO2 is the development of catalyst systems that do not depend upon expensive or environmentally unfriendly reagents, such as precious metals, strong organic bases, and organic solvents. We have used thermodynamic insights to predict and demonstrate that the HCoI(dmpe)2 catalyst system, previously described for use in organic solvents, can hydrogenate CO2 to formate in water with bicarbonate as the only added reagent. Replacing tetrahydrofuran as the solvent with water changes the mechanism for catalysis by altering the thermodynamics for hydride transfer to CO2 from a key dihydride intermediate. The need for a strong organic base was eliminated by performing catalysis in water due to the change in mechanism. These studies demonstrate that the solvent plays a pivotal role in determining the reaction thermodynamics and thereby catalytic mechanism and activity. The research was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy.

  17. Temperature and pressure dependent osmotic pressure in liquid sodium-cesium alloys

    International Nuclear Information System (INIS)

    Rashid, R.I.M.A.

    1987-01-01

    The evaluation of the osmotic pressure in terms of the concentration fluctuations of mixtures and the equations of state of the pure liquids is considered. The temperature and pressure dependent experimentally measured concentration-concentration correlations in the long wavelength limit of liquid sodium-cesium alloys are used to demonstrate the appreciable dependence of the temperature and pressure on the osmotic pressure as a function of concentration. Introducing interchange energies as functions of temperature and pressure, our analysis is consistent with the Flory model. Thus, a formalism for evaluating the state dependent osmotic pressure is developed and our numerical work is considered to be an extension of the calculations of Rashid and March in the sense that a temperature and pressure dependent interchange energy parameter that more closely parameterizes the state dependent concentration fluctuations in the liquid alloys, is used. (author)

  18. Thermodynamics of the multicomponent vapor-liquid equilibrium under capillary pressure difference

    DEFF Research Database (Denmark)

    Shapiro, Alexander; Stenby, Erling Halfdan

    2001-01-01

    We discuss the two-phase multicomponent equilibrium, provided that the phase pressures are different due to the action of capillary forces. We prove the two general properties of such an equilibrium, which have previously been known for a single-component case, however, to the best of our knowledge......, not for the multicomponent mixtures. The importance is emphasized on the space of the intensive variables P, T and mu (i), where the laws of capillary equilibrium have a simple geometrical interpretation. We formulate thermodynamic problems specific to such an equilibrium, and outline changes to be introduced to common...... algorithms of flash calculations in order to solve these problems. Sample calculations show large variation of the capillary properties of the mixture in the very neighborhood of the phase envelope and the restrictive role of the spinodal surface as a boundary for possible equilibrium states with different...

  19. Thermodynamics of diffusion under pressure and stress: Relation to point defect mechanisms

    International Nuclear Information System (INIS)

    Aziz, M.J.

    1997-01-01

    A thermodynamic formalism is developed for illuminating the predominant point defect mechanism of self- and impurity diffusion in silicon and is used to provide a rigorous basis for point defect-based interpretation of diffusion experiments in biaxially strained epitaxial layers in the Si endash Ge system. A specific combination of the hydrostatic and biaxial stress dependences of the diffusivity is ±1 times the atomic volume, depending upon whether the predominant mechanism involves vacancies or interstitials. Experimental results for Sb diffusion in biaxially strained Si endash Ge films and ab initio calculations of the activation volume for Sb diffusion by a vacancy mechanism are in quantitative agreement with no free parameters. Key parameters are identified that must be measured or calculated for a quantitative test of interstitial-based mechanisms. copyright 1997 American Institute of Physics

  20. Estimating thermodynamic properties by molecular dynamics simulations: The properties of fluids at high pressures and temperatures

    International Nuclear Information System (INIS)

    Fraser, D.G.; Refson, K.

    1992-01-01

    The molecular dynamics calculations reported above give calculated P-V-T properties for H 2 O up to 1500 K and 100 GPa, which agree remarkably well with the available experimental data. We also observe the phase transition to a crystalline, orientationally disordered cubic ice structure. No account was taken of molecular flexibility in these calculations nor of potential dissociation at high pressures as suggested by Hamman (1981). However, we note that the closest next-nearest-neighbour O-H approach remains significantly greater than the TIP4P fixed O-H bond length within the water molecule for all pressures studied. The equation of state proposed here should be useful for estimating the properties of H 2 O at up to 1500 K and 100 G Pa (1 Mbar) and is much easier to use in practice than modified Redlich Kwong equations. Extension of these methods to the studies of other fluids and of fluid mixtures at high temperatures and pressures will require good potential models for the species involved, and this is likely to involve a combination of good ab initio work and semiempirical modelling. Once developed, these models should allow robust predictions of thermodynamic properties beyond the range of the experimental data on the basis of fundamental molecular information

  1. Phonon-assisted tunneling and its dependence on pressure

    International Nuclear Information System (INIS)

    Roy, P.N.; Singh, A.P.; Thakur, B.N.

    1999-01-01

    First the mechanism of phonon-assisted tunneling has been investigated. The indirect tunnel current density has been computed after taking the amplitude of the time dependent perturbation as the energy of the lattice vibration. Later the pressure dependence of the phonon-assisted tunnel current has been computed using Payne's expression for the dependence of phonon frequency on pressure. Very good qualitative agreements are obtained between predicted and observed characteristics. (author)

  2. Roles of bulk viscosity on Rayleigh-Taylor instability: Non-equilibrium thermodynamics due to spatio-temporal pressure fronts

    Energy Technology Data Exchange (ETDEWEB)

    Sengupta, Tapan K., E-mail: tksen@iitk.ac.in; Bhole, Ashish; Shruti, K. S. [HPCL, Department of Aerospace Engineering, IIT Kanpur, Kanpur, UP (India); Sengupta, Aditi [Department of Engineering, University of Cambridge, Cambridge (United Kingdom); Sharma, Nidhi [Graduate Student, HPCL, Department of Aerospace Engineering, IIT Kanpur, Kanpur, UP (India); Sengupta, Soumyo [Department of Mechanical and Aerospace Engineering, Ohio State University, Columbus, Ohio 43210 (United States)

    2016-09-15

    Direct numerical simulations of Rayleigh-Taylor instability (RTI) between two air masses with a temperature difference of 70 K is presented using compressible Navier-Stokes formulation in a non-equilibrium thermodynamic framework. The two-dimensional flow is studied in an isolated box with non-periodic walls in both vertical and horizontal directions. The non-conducting interface separating the two air masses is impulsively removed at t = 0 (depicting a heaviside function). No external perturbation has been used at the interface to instigate the instability at the onset. Computations have been carried out for rectangular and square cross sections. The formulation is free of Boussinesq approximation commonly used in many Navier-Stokes formulations for RTI. Effect of Stokes’ hypothesis is quantified, by using models from acoustic attenuation measurement for the second coefficient of viscosity from two experiments. Effects of Stokes’ hypothesis on growth of mixing layer and evolution of total entropy for the Rayleigh-Taylor system are reported. The initial rate of growth is observed to be independent of Stokes’ hypothesis and the geometry of the box. Following this stage, growth rate is dependent on the geometry of the box and is sensitive to the model used. As a consequence of compressible formulation, we capture pressure wave-packets with associated reflection and rarefaction from the non-periodic walls. The pattern and frequency of reflections of pressure waves noted specifically at the initial stages are reflected in entropy variation of the system.

  3. Thermodynamically Controlled High-Pressure High-Temperature Synthesis of Crystalline Fluorinated sp 3 -Carbon Networks

    Energy Technology Data Exchange (ETDEWEB)

    Klier, Kamil; Landskron, Kai

    2015-11-19

    We report the feasibility of the thermodynamically controlled synthesis of crystalline sp3-carbon networks. We show that there is a critical pressure below which decomposition of the carbon network is favored and above which the carbon network is stable. Based on advanced, highly accurate quantum mechanical calculations using the all-electron full-potential linearized augmented plane-wave method (FP-LAPW) and the Birch–Murnaghan equation of state, this critical pressure is 26.5 GPa (viz. table of contents graphic). Such pressures are experimentally readily accessible and afford thermodynamic control for suppression of decomposition reactions. The present results further suggest that a general pattern of pressure-directed control exists for many isolobal conversions of sp2 to sp3 allotropes, relating not only to fluorocarbon chemistry but also extending to inorganic and solid-state materials science.

  4. Pressure dependent elastic and structural (B3-B1) properties of Ga based monopnictides

    International Nuclear Information System (INIS)

    Varshney, Dinesh; Joshi, Geetanjali; Varshney, Meenu; Shriya, Swarna

    2010-01-01

    By formulating an effective interionic interaction potential that incorporates the long-range Coulomb, the covalency effects, the charge transfer caused by the deformation of the electron shells of the overlapping ions, the Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbour ions and the van der Waals (vdW) interaction, the pressure dependent elastic and thermodynamical properties of the III-V semiconductors as GaY (Y = N, P, As) are studied. The estimated values of phase transition pressure of GaY (Y = N, P, As) are in reasonably good agreement with the available data on the phase transition pressures (P t = 41, 22, 17 GPa). The vast volume discontinuity in pressure-volume phase diagram identifies a structural phase transition from zinc-blende (B3) to rock salt (B1) structure. Later on, the Poisson's ratio ν, the ratio R S/B of S (Voigt averaged shear modulus) over B (bulk modulus), elastic anisotropy parameter, elastic wave velocity, average wave velocity and Debye temperature as functions of pressure is calculated. From Poisson's ratio and the ratio R S/B it is inferred that GaY (Y = N, P, As) is brittle [ductile] in zinc-blende (B3) [Sodium Chloride (B1)] phase. To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of ductile (brittle) nature of GaY compounds and still awaits experimental confirmations.

  5. Finite element discretization of Darcy's equations with pressure dependent porosity

    KAUST Repository

    Girault, Vivette; Murat, Franç ois; Salgado, Abner

    2010-01-01

    We consider the flow of a viscous incompressible fluid through a rigid homogeneous porous medium. The permeability of the medium depends on the pressure, so that the model is nonlinear. We propose a finite element discretization of this problem and

  6. Location-dependent depth and undermining formation of pressure ulcers.

    Science.gov (United States)

    Takahashi, Yoshiko; Isogai, Zenzo; Mizokami, Fumihiro; Furuta, Katsunori; Nemoto, Tetsuya; Kanoh, Hiroyuki; Yoneda, Masahiko

    2013-08-01

    We examined the location-specific properties of pressure ulcers, focusing on depth and undermining formation, which are often unfavorable factors for ulcer healing. We conducted a retrospective observational study of 2 independent databases on pressure ulcers. Databases from a 200-bed hospital (database A) and a 300-bed hospital (database B) were collected during different time periods. Relationships between ulcer location, ulcer depth, and undermining formation were analyzed. All pressure ulcers were accurately diagnosed and classified according to their locations. A total of 282 pressure ulcers in 189 patients from database A and 232 pressure ulcers in 154 patients from database B were analyzed. It was found that pressure ulcers primarily developed over the sacrum. Ratio of stages III and IV pressure ulcers was high in pressure ulcers of the foot, ankle, and crus on the lower leg. Among the deep pressure ulcers, undermining formation was frequently observed on the greater trochanter, ilium, and sacrum. In contrast, pressure ulcers of the foot, ankle, and crus did not exhibit undermining formation. Our results revealed marked differences in pressure ulcer properties depending on their location. Factors affecting depth and undermining of pressure ulcers appear to be related to anatomical and physical properties of the bone and subcutaneous tissue. Copyright © 2013 Tissue Viability Society. Published by Elsevier Ltd. All rights reserved.

  7. Phase equilibrium data and thermodynamic modeling of the system (CO2 + biodiesel + methanol) at high pressures

    International Nuclear Information System (INIS)

    Pinto, Leandro F.; Segalen da Silva, Diogo Italo; Rosa da Silva, Fabiano; Ramos, Luiz P.; Ndiaye, Papa M.; Corazza, Marcos L.

    2012-01-01

    Highlights: → We measured phase behavior for the system involving {CO 2 + biodiesel + methanol}. → The saturation pressures were obtained using a variable-volume view cell. → The experimental data were modeled using PR-vdW2 and PR-WS equations of state. - Abstract: The main objective of this work was to investigate the high pressure phase behavior of the binary systems {CO 2 (1) + methanol(2)} and {CO 2 (1) + soybean methyl esters (biodiesel)(2)} and the ternary system {CO 2 (1) + biodiesel(2) + methanol(3)} were determined. Biodiesel was produced from soybean oil, purified, characterized and used in this work. The static synthetic method, using a variable-volume view cell, was employed to obtain the experimental data in the temperature range of (303.15 to 343.15) K and pressures up to 21 MPa. The mole fractions of carbon dioxide were varied according to the systems as follows: (0.2383 to 0.8666) for the binary system {CO 2 (1) + methanol(2)}; (0.4201 to 0.9931) for the binary system {CO 2 (1) + biodiesel(2)}; (0.4864 to 0.9767) for the ternary system {CO 2 (1) + biodiesel(2) + methanol(3)} with a biodiesel to methanol molar ratio of (1:3); and (0.3732 to 0.9630) for the system {CO 2 + biodiesel + methanol} with a biodiesel to methanol molar ratio of (8:1). For these systems, (vapor + liquid), (liquid + liquid), (vapor + liquid + liquid) transitions were observed. The phase equilibrium data obtained for the systems were modeled using the Peng-Robinson equation of state with the classical van der Waals (PR-vdW2) and Wong-Sandler (PR-WS) mixing rules. Both thermodynamic models were able to satisfactorily correlate the phase behavior of the systems investigated and the PR-WS presented the best performance.

  8. External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)

    Energy Technology Data Exchange (ETDEWEB)

    Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 Mascara (Algeria); Bouhemadou, A.; Guechi, N. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Sayede, A. [Université Lille Nord de France, F-59000 Lille (France); Université-Artois, UCCS, F-62300 Lens (France); CNRS, UMR 8181, F-59650 Villeneuve d’Ascq (France); Varshney, D. [Materials Science Laboratory, School of Physics, Vigyan Bhavan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, Madhya Pradesh (India); Al-Douri, Y. [Institute of Nono Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Reshak, A.H. [Institute of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Bin-Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, PO Box 2455, Riyadh 11451 (Saudi Arabia)

    2013-11-01

    The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: X=S, Se, and Te) in their low-pressure phase (Fm3{sup ¯}m) and high-pressure phase (Pm3{sup ¯}m). The exchange-correlation potential is treated with the generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE). Temperature dependence of the volume and both adiabatic and isothermal bulk moduli is predicted for a temperature range from 0to1200K for the both phases of the herein considered materials. Furthermore, we have analyzed the thermodynamic properties such as the heat capacities, C{sub V} and C{sub P}, thermal expansion, α, and Debye temperature, Θ{sub D,} under variable pressure and temperature. We have calculated the isothermal elastic constants C{sub ij}{sup T} of the YX monochalcogenides in both NaCl-B1 and CsCl-B2 phases at zero pressure and a temperature range 0−1200K. The results show that rare earth yttrium monochalcogenides are mechanically stable at high temperature. The elastic anisotropy of all studied materials in the two phases has been studied using three different methods.

  9. Thermophysical and thermodynamic properties of ionic liquids over an extended pressure range: [bmim][NTf2] and [hmim][NTf2

    International Nuclear Information System (INIS)

    Gomes de Azevedo, R.; Esperanca, J.M.S.S.; Szydlowski, J.; Visak, Z.P.; Pires, P.F.; Guedes, H.J.R.; Rebelo, L.P.N.

    2005-01-01

    The current study focuses on 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide, [bmim][NTf 2 ], and 1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide, [hmim][NTf 2 ]. The objective is to study the influence of pressure as well as that of the cation's alkyl chain length on several properties of this type of ionic liquids. Speed of propagation of ultrasound waves and densities in pure ionic liquids (ILs) as a function of temperature and pressure have been determined. Several other thermodynamic properties such as compressibilities, expansivities and heat capacities have been obtained. Speed of sound measurements have been carried out in broad ranges of temperature (283 < T/K < 323) and pressure (0.1 < p/MPa < 150), using a non-intrusive microcell. Density measurements have been performed at broad ranges of temperature (298 < T/K < 333) and pressure (0.1 < p/MPa < 60) using a vibrating tube densimeter. The pressure dependence of heat capacities, which is generally mild, is highly dependent on the curvature of the temperature dependence of density

  10. Thermodynamic analysis of the Cu2S-Cu2Te system using dissociation pressure data

    International Nuclear Information System (INIS)

    Glazov, V.M.; Pashinkin, A.S.; Burkhanov, A.S.; Saleeva, N.M.

    1978-01-01

    The Knudsen effusive method has been used for studying the dissociation pressure in the Cu 2 S-Cu 2 Te system, and on the basis of the experimental data obtained, the tellurium activity in the system and the mixing energy have been calculated. The dissociation pressure of pure components and alloys containing 10, 30, 50, 70, and 90 mol% of copper telluride within the temperature range of 750-1200 deg C has been studied. A smooth character of the concentration dependence of tellurium activity is observed, which points to the formation of a continuous series of solid solutions in the Cu 2 S-Cu 2 Te system within the temperature range studied. The data on the mixing energy in the system show a good agreement of the values obtained from the dissociation pressure with those determined from the fusibility diagram. The results indicate that the system in question is described well within the framework of the model of regular solutions

  11. Thermodynamics of aqueous electrolytes at various temperatures, pressures, and compositions. [Virial coefficients

    Energy Technology Data Exchange (ETDEWEB)

    Pitzer, K.S.

    1979-09-01

    It is shown that the properties of fully ionized aqueous electrolyte systems can be represented by relatively simple equations over wide ranges of composition. There are only a few systems for which data are available over the full range to fused salt. A simple equation commonly used for nonelectrolytes fits the measured vapor pressure of water reasonably well and further refinements are clearly possible. Over the somewhat more limited composition range up to saturation of typical salts such as NaCl, the equations representing thermodynamic properties with a Debye-Hueckel term plus second and third virial coefficients are very successful and these coefficients are known for nearly 300 electrolytes at room temperature. These same equations effectively predict the properties of mixed electrolytes. A stringent test is offered by the calculation of all of the solubility relationships of the system Na-K-Mg-Ca-Cl-So{sub 4}-H{sub 2}0 and the calculated results of Harvie and Weare show excellent agreement with

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

    Science.gov (United States)

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

    1979-01-01

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

  13. Size-dependent structure of silver nanoparticles under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Koski, Kristie Jo [Univ. of California, Berkeley, CA (United States)

    2008-12-31

    Silver noble metal nanoparticles that are<10 nm often possess multiply twinned grains allowing them to adopt shapes and atomic structures not observed in bulk materials. The properties exhibited by particles with multiply twinned polycrystalline structures are often far different from those of single-crystalline particles and from the bulk. I will present experimental evidence that silver nanoparticles<10 nm undergo a reversible structural transformation under hydrostatic pressures up to 10 GPa. Results for nanoparticles in the intermediate size range of 5 to 10 nm suggest a reversible linear pressure-dependent rhombohedral distortion which has not been previously observed in bulk silver. I propose a mechanism for this transitiion that considers the bond-length distribution in idealized multiply twinned icosahedral particles. Results for nanoparticles of 3.9 nm suggest a reversible linear pressure-dependent orthorhombic distortion. This distortion is interpreted in the context of idealized decahedral particles. In addition, given these size-dependent measurements of silver nanoparticle compression with pressure, we have constructed a pressure calibration curve. Encapsulating these silver nanoparticles in hollow metal oxide nanospheres then allows us to measure the pressure inside a nanoshell using x-ray diffraction. We demonstrate the measurement of pressure gradients across nanoshells and show that these nanoshells have maximum resolved shear strengths on the order of 500 MPa to IGPa.

  14. The temperature dependence of the BK channel activity - kinetics, thermodynamics, and long-range correlations.

    Science.gov (United States)

    Wawrzkiewicz-Jałowiecka, Agata; Dworakowska, Beata; Grzywna, Zbigniew J

    2017-10-01

    Large-conductance, voltage dependent, Ca 2+ -activated potassium channels (BK) are transmembrane proteins that regulate many biological processes by controlling potassium flow across cell membranes. Here, we investigate to what extent temperature (in the range of 17-37°C with ΔT=5°C step) is a regulating parameter of kinetic properties of the channel gating and memory effect in the series of dwell-time series of subsequent channel's states, at membrane depolarization and hyperpolarization. The obtained results indicate that temperature affects strongly the BK channels' gating, but, counterintuitively, it exerts no effect on the long-range correlations, as measured by the Hurst coefficient. Quantitative differences between dependencies of appropriate channel's characteristics on temperature are evident for different regimes of voltage. Examining the characteristics of BK channel activity as a function of temperature allows to estimate the net activation energy (E act ) and changes of thermodynamic parameters (ΔH, ΔS, ΔG) by channel opening. Larger E act corresponds to the channel activity at membrane hyperpolarization. The analysis of entropy and enthalpy changes of closed to open channel's transition suggest the entropy-driven nature of the increase of open state probability during voltage activation and supports the hypothesis about the voltage-dependent geometry of the channel vestibule. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Thermodynamic properties by equation of state and from Ab initio molecular dynamics of liquid potassium under pressure

    Science.gov (United States)

    Li, Huaming; Tian, Yanting; Sun, Yongli; Li, Mo; Nonequilibrium materials; physics Team; Computational materials science Team

    In this work, we apply a general equation of state of liquid and Ab initio molecular-dynamics method to study thermodynamic properties in liquid potassium under high pressure. Isothermal bulk modulus and molar volume of molten sodium are calculated within good precision as compared with the experimental data. The calculated internal energy data and the calculated values of isobaric heat capacity of molten potassium show the minimum along the isothermal lines as the previous result obtained in liquid sodium. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid potassium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. Furthermore, Ab initio molecular-dynamics simulations are used to calculate some thermodynamic properties of liquid potassium along the isothermal lines. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 51602213.

  16. Finite element discretization of Darcy's equations with pressure dependent porosity

    KAUST Repository

    Girault, Vivette

    2010-02-23

    We consider the flow of a viscous incompressible fluid through a rigid homogeneous porous medium. The permeability of the medium depends on the pressure, so that the model is nonlinear. We propose a finite element discretization of this problem and, in the case where the dependence on the pressure is bounded from above and below, we prove its convergence to the solution and propose an algorithm to solve the discrete system. In the case where the dependence on the pressure is exponential, we propose a splitting scheme which involves solving two linear systems, but parts of the analysis of this method are still heuristic. Numerical tests are presented, which illustrate the introduced methods. © 2010 EDP Sciences, SMAI.

  17. Dependence of Glass Mechanical Properties on Thermal and Pressure History

    DEFF Research Database (Denmark)

    Smedskjær, Morten Mattrup; Bauchy, Mathieu

    Predicting the properties of new glasses prior to manufacturing is a topic attracting great industrial and scientific interest. Mechanical properties are currently of particular interest given the increasing demand for stronger, thinner, and more flexible glasses in recent years. However, as a non......-equilibrium material, the structure and properties of glass depend not only on its composition, but also on its thermal and pressure histories. Here we review our recent findings regarding the thermal and pressure history dependence of indentation-derived mechanical properties of oxide glasses....

  18. Pressure-driven flow of a Herschel-Bulkley fluid with pressure-dependent rheological parameters

    Science.gov (United States)

    Panaseti, Pandelitsa; Damianou, Yiolanda; Georgiou, Georgios C.; Housiadas, Kostas D.

    2018-03-01

    The lubrication flow of a Herschel-Bulkley fluid in a symmetric long channel of varying width, 2h(x), is modeled extending the approach proposed by Fusi et al. ["Pressure-driven lubrication flow of a Bingham fluid in a channel: A novel approach," J. Non-Newtonian Fluid Mech. 221, 66-75 (2015)] for a Bingham plastic. Moreover, both the consistency index and the yield stress are assumed to be pressure-dependent. Under the lubrication approximation, the pressure at zero order depends only on x and the semi-width of the unyielded core is found to be given by σ(x) = -(1 + 1/n)h(x) + C, where n is the power-law exponent and the constant C depends on the Bingham number and the consistency-index and yield-stress growth numbers. Hence, in a channel of constant width, the width of the unyielded core is also constant, despite the pressure dependence of the yield stress, and the pressure distribution is not affected by the yield-stress function. With the present model, the pressure is calculated numerically solving an integro-differential equation and then the position of the yield surface and the two velocity components are computed using analytical expressions. Some analytical solutions are also derived for channels of constant and linearly varying widths. The lubrication solutions for other geometries are calculated numerically. The implications of the pressure-dependence of the material parameters and the limitations of the method are discussed.

  19. Ab initio relaxation times and time-dependent Hamiltonians within the steepest-entropy-ascent quantum thermodynamic framework

    Science.gov (United States)

    Kim, Ilki; von Spakovsky, Michael R.

    2017-08-01

    Quantum systems driven by time-dependent Hamiltonians are considered here within the framework of steepest-entropy-ascent quantum thermodynamics (SEAQT) and used to study the thermodynamic characteristics of such systems. In doing so, a generalization of the SEAQT framework valid for all such systems is provided, leading to the development of an ab initio physically relevant expression for the intrarelaxation time, an important element of this framework and one that had as of yet not been uniquely determined as an integral part of the theory. The resulting expression for the relaxation time is valid as well for time-independent Hamiltonians as a special case and makes the description provided by the SEAQT framework more robust at the fundamental level. In addition, the SEAQT framework is used to help resolve a fundamental issue of thermodynamics in the quantum domain, namely, that concerning the unique definition of process-dependent work and heat functions. The developments presented lead to the conclusion that this framework is not just an alternative approach to thermodynamics in the quantum domain but instead one that uniquely sheds new light on various fundamental but as of yet not completely resolved questions of thermodynamics.

  20. Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

    Science.gov (United States)

    ShunLi Shang; Louis G. Hector Jr.; Paul Saxe; Zi-Kui Liu; Robert J. Moon; Pablo D. Zavattieri

    2014-01-01

    Anisotropy and temperature dependence of structural, thermodynamic and elastic properties of crystalline cellulose Iβ were computed with first-principles density functional theory (DFT) and a semi-empirical correction for van der Waals interactions. Specifically, we report the computed temperature variation (up to 500...

  1. Temperature, pressure, and electrochemical constraints on protein speciation: Group additivity calculation of the standard molal thermodynamic properties of ionized unfolded proteins

    Directory of Open Access Journals (Sweden)

    J. M. Dick

    2006-01-01

    Full Text Available Thermodynamic calculations can be used to quantify environmental constraints on the speciation of proteins, such as the pH and temperature dependence of ionization state, and the relative chemical stabilities of proteins in different biogeochemical settings. These calculations depend in part on values of the standard molal Gibbs energies of proteins and their ionization reactions as a function of temperature and pressure. Because these values are not generally available, we calculated values of the standard molal thermodynamic properties at 25°C and 1 bar as well as the revised Helgeson-Kirkham-Flowers equations of state parameters of neutral and charged zwitterionic reference model compounds including aqueous amino acids, polypeptides, and unfolded proteins. The experimental calorimetric and volumetric data for these species taken from the literature were combined with group additivity algorithms to calculate the properties and parameters of neutral and ionized sidechain and backbone groups in unfolded proteins. The resulting set of group contributions enables the calculation of the standard molal Gibbs energy, enthalpy, entropy, isobaric heat capacity, volume, and isothermal compressibility of unfolded proteins in a range of proton ionization states to temperatures and pressures exceeding 100°C and 1000 bar. This approach provides a useful frame of reference for thermodynamic studies of protein folding and complexation reactions. It can also be used to assign provisional values of the net charge and Gibbs energy of ionized proteins as a function of temperature and pH. Using these values, an Eh-pH diagram for a reaction representing the speciation of extracellular proteins from Pyrococcus furiosus and Bacillus subtilis was generated. The predicted predominance limits of these proteins correspond with the different electrochemical conditions of hydrothermal vents and soils. More comprehensive calculations of this kind may reveal pervasive

  2. Optimum design of dual pressure heat recovery steam generator using non-dimensional parameters based on thermodynamic and thermoeconomic approaches

    International Nuclear Information System (INIS)

    Naemi, Sanaz; Saffar-Avval, Majid; Behboodi Kalhori, Sahand; Mansoori, Zohreh

    2013-01-01

    The thermodynamic and thermoeconomic analyses are investigated to achieve the optimum operating parameters of a dual pressure heat recovery steam generator (HRSG), coupled with a heavy duty gas turbine. In this regard, the thermodynamic objective function including the exergy waste and the exergy destruction, is defined in such a way to find the optimum pinch point, and consequently to minimize the objective function by using non-dimensional operating parameters. The results indicated that, the optimum pinch point from thermodynamic viewpoint is 2.5 °C and 2.1 °C for HRSGs with live steam at 75 bar and 90 bar respectively. Since thermodynamic analysis is not able to consider economic factors, another objective function including annualized installation cost and annual cost of irreversibilities is proposed. To find the irreversibility cost, electricity price and also fuel price are considered independently. The optimum pinch point from thermoeconomic viewpoint on basis of electricity price is 20.6 °C (75 bar) and 19.2 °C (90 bar), whereas according to the fuel price it is 25.4 °C and 23.7 °C. Finally, an extensive sensitivity analysis is performed to compare optimum pinch point for different electricity and fuel prices. -- Highlights: ► Presenting thermodynamic and thermoeconomic optimization of a heat recovery steam generator. ► Defining an objective function consists of exergy waste and exergy destruction. ► Defining an objective function including capital cost and cost of irreversibilities. ► Obtaining the optimized operating parameters of a dual pressure heat recovery boiler. ► Computing the optimum pinch point using non-dimensional operating parameters

  3. A Thermodynamic Approach for Modeling H2O-CO2 Solubility in Alkali-rich Mafic Magmas at Mid-crustal Pressures

    Science.gov (United States)

    Allison, C. M.; Roggensack, K.; Clarke, A. B.

    2017-12-01

    Volatile solubility in magmas is dependent on several factors, including composition and pressure. Mafic (basaltic) magmas with high concentrations of alkali elements (Na and K) are capable of dissolving larger quantities of H2O and CO2 than low-alkali basalt. The exsolution of abundant gases dissolved in alkali-rich mafic magmas can contribute to large explosive eruptions. Existing volatile solubility models for alkali-rich mafic magmas are well calibrated below 200 MPa, but at greater pressures the experimental data is sparse. To allow for accurate interpretation of mafic magmatic systems at higher pressures, we conducted a set of mixed H2O-CO2 volatile solubility experiments between 400 and 600 MPa at 1200 °C in six mafic compositions with variable alkali contents. Compositions include magmas from volcanoes in Italy, Antarctica, and Arizona. Results from our experiments indicate that existing volatile solubility models for alkali-rich mafic magmas, if extrapolated beyond their calibrated range, over-predict CO2 solubility at mid-crustal pressures. Physically, these results suggest that volatile exsolution can occur at deeper levels than what can be resolved from the lower-pressure experimental data. Existing thermodynamic models used to calculate volatile solubility at different pressures require two experimentally derived parameters. These parameters represent the partial molar volume of the condensed volatile species in the melt and its equilibrium constant, both calculated at a standard temperature and pressure. We derived these parameters for each studied composition and the corresponding thermodynamic model shows good agreement with the CO2 solubility data of the experiments. A general alkali basalt solubility model was also constructed by establishing a relationship between magma composition and the thermodynamic parameters. We utilize cation fractions from our six compositions along with four compositions from the experimental literature in a linear

  4. Positive muon diffusion in iron and nickel pressure dependence

    CERN Document Server

    Butz, T; Dufresne, J F; Hartmann, O; Karlsson, E; Lindgren, B; Longobardi, R; Norlin, L O; Pezzetti, J P; Yaouanc, A

    1980-01-01

    The hyperfine field B/sub hf/ at positive muon ( mu /sup +/) in iron and nickel was previously found. Exhibits marked deviations from the bulk magnetization as a function of temperature. For substitutional impurities in Fe and Ni matrices the volume dependence of B/sub hf/ has been considered as a possible reason for such deviations. Therefore the authors have measured at CERN the local magnetic field at mu /sup +/, B/sub mu /, in high purity polycrystalline Fe and Ni samples at room temperature and at pressures up to 7 kbar by the positive muon spin rotation ( mu /sup +/ SR) technique. To their knowledge, this is the first mu /sup +/SR experiment performed under hydrostatic pressure. The authors observe a linear pressure dependence for both samples but slopes are of opposite signs. (12 refs).

  5. Thermodynamic performance analysis and algorithm model of multi-pressure heat recovery steam generators (HRSG) based on heat exchangers layout

    International Nuclear Information System (INIS)

    Feng, Hongcui; Zhong, Wei; Wu, Yanling; Tong, Shuiguang

    2014-01-01

    Highlights: • A general model of multi-pressure HRSG based on heat exchangers layout is built. • The minimum temperature difference is introduced to replace pinch point analysis. • Effects of layout on dual pressure HRSG thermodynamic performances are analyzed. - Abstract: Changes of heat exchangers layout in heat recovery steam generator (HRSG) will modify the amount of waste heat recovered from flue gas; this brings forward a desire for the optimization of the design of HRSG. In this paper the model of multi-pressure HRSG is built, and an instance of a dual pressure HRSG under three different layouts of Taihu Boiler Co., Ltd. is discussed, with specified values of inlet temperature, mass flow rate, composition of flue gas and water/steam parameters as temperature, pressure etc., steam mass flow rate and heat efficiency of different heat exchangers layout of HRSG are analyzed. This analysis is based on the laws of thermodynamics and incorporated into the energy balance equations for the heat exchangers. In the conclusion, the results of the steam mass flow rate, heat efficiency obtained for three heat exchangers layout of HRSGs are compared. The results show that the optimization of heat exchangers layout of HRSGs has a great significance for waste heat recovery and energy conservation

  6. Kinetic and thermodynamic analysis of ultra-high pressure and heat ...

    African Journals Online (AJOL)

    Agriculture/Synergetic Innovation Center of Food Safety and Nutrition, Nanjing ... Purpose: To undertake comparative kinetic and thermodynamic analyses of the interaction of bovine ..... efficacy evaluation of anti-cancer drugs in apoptosis.

  7. The pressure-dependent MR effect of magnetorheological elastomers

    International Nuclear Information System (INIS)

    Dong, Xufeng; Qi, Min; Chen, Ran; Ma, Ning; Li, Jinhai; Ou, Jinping

    2012-01-01

    The mechanism for the influence of the normal pressure on the magnetic-induced shear modulus of magnetorheological elastomers (MREs) was analyzed. Pre-structured MRE samples with 30% micro-sized (∼4 μm) carbonyl iron particles by volume fraction and silicon rubber were prepared under a constant magnetic field of 200 kA m −1 . A parallel-plate MR rheometer was used to conduct dynamic measurements. Under constant strain amplitude (1%) and frequency (10 Hz), different normal pressures (32–128 kPa) were applied on the samples to investigate the normal pressure-dependence properties of MREs. The results indicated that as the normal pressure increases, the magnetic-induced shear modulus of an MRE increases, while the relative MR effect decreases. (paper)

  8. Supercooled liquid vapour pressures and related thermodynamic properties of polycyclic aromatic hydrocarbons determined by gas chromatography.

    Science.gov (United States)

    Haftka, Joris J H; Parsons, John R; Govers, Harrie A J

    2006-11-24

    A gas chromatographic method using Kováts retention indices has been applied to determine the liquid vapour pressure (P(i)), enthalpy of vaporization (DeltaH(i)) and difference in heat capacity between gas and liquid phase (DeltaC(i)) for a group of polycyclic aromatic hydrocarbons (PAHs). This group consists of 19 unsubstituted, methylated and sulphur containing PAHs. Differences in log P(i) of -0.04 to +0.99 log units at 298.15K were observed between experimental values and data from effusion and gas saturation studies. These differences in log P(i) have been fitted with multilinear regression resulting in a compound and temperature dependent correction. Over a temperature range from 273.15 to 423.15K, differences in corrected log P(i) of a training set (-0.07 to +0.03 log units) and a validation set (-0.17 to 0.19 log units) were within calculated error ranges. The corrected vapour pressures also showed a good agreement with other GC determined vapour pressures (average -0.09 log units).

  9. Solid electrolytes in thermodynamic investigations. Investigation of oxygen pressure effect in Ar + O2 type mixtures on cell potentials with CaF2 electrolyte and oxide electrodes

    International Nuclear Information System (INIS)

    Levitskij, V.A.; Narchuk, N.B.; Kashkarova, S.L.

    1982-01-01

    An experimental test of the P'sub(Osub(2))=P''sub(Osub(2)) condition (P'sub(Osub(2)) and P''sub(Osub(2)) - oxygen pressure above the first and the second electrodes) necessary for reversible work of the cells is carried out with the (-)O 2 , Pt (CaZrO 3 , 0.18CaOx0.82ZrO 2 )CaF 2 CaF 2 CaHfO 3 , HfO 2 , CaF 2 Pt, O 2 (+) cell as an example. The equilibrium potentials of the given cell are shown to be independent from Psub(Osub(2)) value above both electrodes up to the O 2 pressure equal to approximately 1 Pa at Psub(gen.)=Psub(Osub(2))+Psub(Ar)=10sup(5) Pa. Thermodynamic parameters of the CaO+HfO 2 =CaHfO 3 reaction obtained from the E=f(T) dependence in argon atmosphere under Psub(Osub(2))=1-10sup(2) Pa well agree with analogous values determined for the same cell under Psub(Osub(2)) = 10 5 Pa. Comparison of the results obtained by the e. m. f. method with F - - ion electrolyte both in pure oxygen and in argon atmosphere under low Psub(Osub(2)) with the present literature data testify to perspectives of using the cells of this type under controlled low Psub(Osub(2)) values for thermodynamic investigations

  10. Study of elastic and thermodynamic properties of uranium dioxide under high temperature and pressure with density functional theory

    International Nuclear Information System (INIS)

    Zhou Mu; Wang Feng; Zheng Zhou; Liu Xiankun; Jiang Tao

    2013-01-01

    The elastic and thermodynamic properties of UO 2 under extreme physical condition are studied by using the density functional theory and quasi-harmonic Debye model. Results show that UO 2 is still stable ionic crystal under high temperatures, and pressures. Tetragonal shear constant is steady under high pressures and temperatures, while elastic constant C 44 is stable under high temperatures, but rises with pressure sharply. Bulk modulus, shear modulus and Young's modulus increase with pressure rapidly, but temperature would not cause evident debasement of the moduli, all of which indicate that UO 2 has excellent mechanical properties. Heat capacity of different pressures increases with temperature and is close to the Dulong-Petit limit near 1000 K. Debye temperature decreases with temperature, and increases with pressure. Under low pressure, thermal expansion coefficient raises with temperature rapidly, and then gets slow at higher pressure and temperature. Besides, the thermal expansion coefficient of UO 2 is much lower than that of other nuclear materials. (authors)

  11. How statistical forces depend on thermodynamics and kinetics of driven media

    Czech Academy of Sciences Publication Activity Database

    Basu, U.; Maes, C.; Netočný, Karel

    2015-01-01

    Roč. 114, č. 25 (2015), "250601-1"-"250601-5" ISSN 0031-9007 Institutional support: RVO:68378271 Keywords : stochastic thermodynamics * nonequilibrium steady states * active matter Subject RIV: BE - Theoretical Physics Impact factor: 7.645, year: 2015

  12. Light pressure of time-dependent fields in plasmas

    International Nuclear Information System (INIS)

    Zeidler, A.; Schnabl, H.; Mulser, P.

    1985-01-01

    An expression of the light pressure Pi is derived for the case of a nearly monochromatic electromagnetic wave with arbitrarily time-dependent amplitude. Thereby Pi is defined as the time-averaged force density exerted on a plasma by the wave. The resulting equations are valid for both transverse and longitudinal waves. The light pressure turns out to consist of two components: the well-known gradient-type term and a new nonstationary solenoidal term. This is true for warm as well as cold plasmas. The importance of the new term for the generation of static magnetic fields is shown, and a model in which shear forces may result is given. Formulas for the nonstationary light pressure developed previously are discussed

  13. Acoustic nonlinearity parameter B/A determined by means of thermodynamic method under elevated pressures for alkanediols.

    Science.gov (United States)

    Zorębski, Edward; Zorębski, Michał

    2014-01-01

    The so-called Beyer nonlinearity parameter B/A is calculated for 1,2- and 1,3-propanediol, 1,2-, 1,3-, and 1,4-butanediol, as well as 2-methyl-2,4-pentanediol by means of a thermodynamic method. The calculations are made for temperatures from (293.15 to 318.15) K and pressures up to 100 MPa. The decrease in B/A values with the increasing pressure is observed. In the case of 1,3-butanediol, the results are compared with corresponding literature data. The consistency is very satisfactory. A simple relationship between the internal pressure and B/A nonlinearity parameter has also been studied. Copyright © 2013 Elsevier B.V. All rights reserved.

  14. Hydrogen pressure dependence of the fracture mode transition in nickel

    International Nuclear Information System (INIS)

    Jones, R.H.; Baer, D.R.; Bruemmer, S.M.; Thomas, M.T.

    1983-01-01

    A relationship between fracture mode, grain boundary composition, and hydrogen pressure has been determined for nickel straining electrode samples tested at cathodic potentials. This relationship can be expressed as C /SUB s/ α P /SUP -n/ /SUB H2/ where C /SUB s/ is the critical grain boundary sulfur concentration corresponding to 50 pct transgranular and 50 pct intergranular fracture and P /SUB H2/ is the hydrogen pressure. The value of n was found to be between 0.34 and 0.9. This expression was derived by relating C /SUB s/ to th hydrogen overpotential with the Nernst equation. At a cathodic test potential of -0.3 V (SCE). C /SUB s/ was equal to 0.20 monolayers of sulfur and at higher cathodic potentials or higher hydrogen pressures, C /SUB s/ decreased such that at -0.72 V (SCE) C /SUB s/ was equal to 0.045 monolayers of sulfur. The inverse hydrogen pressure dependence observed with cathodic hydrogen is similar to that for the hydrogen permeation rate or a critical hydrogen concentration derived by Gerberich et al. for gaseous hydrogen. This similarity between gaseous and cathodic hydrogen suggests that grain boundary impurities contribute to the hydrogen embrittlement process without altering the embrittlement process although this result does not indicate whether decohesion or plasticity dependent processes are responsible for the combined sulfur-hydrogen effect on the intergranular fracture of nickel

  15. Hydrogen pressure dependence of the fracture mode transition in nickel

    International Nuclear Information System (INIS)

    Jones, R.H.; Baer, D.R.; Bruemmer, S.M.; Thomas, M.T.

    1983-01-01

    A relationship between fracture mode, grain boundary composition, and hydrogen pressure has been determined for nickel straining electrode samples tested at cathodic potentials. This relationship can be expressed as C /SUB S/ α P /SUP -n/ /SUB H2/ where C /SUB S/ is the critical grain boundary sulfur concentration corresponding to 50% transgranular and 50% intergranular fracture and P /SUB H2/ is the hydrogen pressure. The value of n was found to be between 0.34 and 0.9. This expression was derived by relating C /SUB S/ to the hydrogen overpotential with the Nernst equation. At a cathodic test potential of -0.3 V (SCE), C /SUB S/ was equal to 0.20 monolayers of sulfur and at higher cathodic potentials or higher hydrogen pressures, C /SUB S/ decreased such that at -0.72 V (SCE) C /SUB S/ was equal to 0.045 monolayers of sulfur. The inverse hydrogen pressure dependence observed with cathodic hydrogen is similar to that for the hydrogen permeation rate or a critical hydrogen concentration derived by Gerberich et al. for gaseous hydrogen. This similarity between gaseous and cathodic hydrogen suggests that grain boundary impurities contribute to the hydrogen embrittlement process without altering the embrittlement process although this result does not indicate whether decohesion or plasticity dependent processes are responsible for the combined sulfur-hydrogen effect on the intergranular fracture of nickel

  16. Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

    Directory of Open Access Journals (Sweden)

    João Manuel Marques Cordeiro

    1998-11-01

    Full Text Available Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r and g(O/H(r do not depend on them.

  17. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    International Nuclear Information System (INIS)

    Richard T. Scalettar; Warren E. Pickett

    2005-01-01

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals

  18. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    Energy Technology Data Exchange (ETDEWEB)

    Scalettar, Richard T.; Pickett, Warren E.

    2004-07-01

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals.

  19. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    Energy Technology Data Exchange (ETDEWEB)

    Richard T. Scalettar; Warren E. Pickett

    2005-08-02

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (i) Mott transitions in transition metal oxides, (ii) magnetism in half-metallic compounds, and (iii) large volume-collapse transitions in f-band metals.

  20. Investigation of thermodynamic cycle for generic 1200 MW{sub el} pressure channel reactor with nuclear steam superheat

    Energy Technology Data Exchange (ETDEWEB)

    Vincze, A.; Sidawi, K.; Abdullah, R.; Baldock, M.; Saltanov, E.; Pioro, I., E-mail: andrei.vincze@uoit.net, E-mail: khalil.sidawi@uoit.net, E-mail: rand.abdullah@uoit.net, E-mail: matthew.baldock@uoit.net, E-mail: eugene.saltanov@uoit.ca, E-mail: igor.pioro@uoit.ca [Univ. of Ontario Inst. of Tech., Oshawa, ON (Canada)

    2014-07-01

    Current Nuclear Power Plants (NPPs) play a significant role in energy production around the world. All NPPs operating today employ a Rankine steam cycle for the conversion of thermal power to electricity. This paper will examine the steam cycle arrangement an experimental pressure channel reactor using Nuclear Steam Superheat (NSS) and compare it to two advanced reactor designs, the Advanced CANDU Reactor 1000 (ACR-1000) and the Advanced Boiling Water Reactor (ABWR) designs. The thermodynamic cycle layout and thermal efficiencies of the three reactor types will be discussed. (author)

  1. Experimental Thermodynamics of [Na-Mg-Cl-SO4] Aqueous Solutions at GPa Pressure With Application to Icy Worlds.

    Science.gov (United States)

    Brown, J. M.; Bollengier, O.; Vance, S.

    2017-12-01

    Water competes with silicates as the main constituent of solid bodies in the outer solar system. Ganymede and Titan, the Mercury-sized satellites of Jupiter and Saturn, are made up half of water present as massive hydrospheres where pressure can reach up to 1.5 GPa. Geophysical data and planetary models unequivocally support the existence of global aqueous oceans trapped in these hydrospheres. However, the extent of these oceans and their role in the processes governing the internal structure of these moons remain unresolved. At issue is the poor to non-existent characterization, at the relevant pressures, of the properties of the aqueous fluids of significance to the outer solar system (with notably the Na-Mg-Cl-SO4 salts found in primitive chondrites), forcing current models to rely on pure water only. Our team at the University of Washington has developed an experimental apparatus to acquire the speed of sound of aqueous solutions in the 0 - 0.7 GPa and 250 - 350 K pressure and temperature ranges covering most of the conditions of existence of these extra-terrestrial oceans. Speeds of sound measured over a grid of pressures and temperatures allow calculation of the thermodynamic quantities (G, ρ, μ...) required for planetary science. Early analysis of pure water samples indicates our experimental results are on par with (at lower pressures), or better than, the IAPWS water laboratory standard, with sound speeds determined to 0.02% over our entire pressure range. For the first time at the high pressures of interest for large icy moons, we achieved the exploration of H2O-NaCl, H2O-MgSO4, H2O-Na2SO4 and H2O-MgCl2 solutions, from dilute concentrations to saturation. We are now in the process of acquiring the first data for H2O-NaCl-MgSO4 mixtures. We will briefly present our experimental setup and the underlying sound speed theory, and will then compare our results for the four endmembers, with an emphasis on their different association behavior under pressure as

  2. Pressure-dependent kinetics of initial reactions in iso-octane pyrolysis.

    Science.gov (United States)

    Ning, HongBo; Gong, ChunMing; Li, ZeRong; Li, XiangYuan

    2015-05-07

    This study focuses on the studies of the main pressure-dependent reaction types of iso-octane (iso-C8H18) pyrolysis, including initial C-C bond fission of iso-octane, isomerization, and β-scission reactions of the alkyl radicals produced by the C-C bond fission of iso-octane. For the C-C bond fission of iso-octane, the minimum energy potentials are calculated at the CASPT2(2e,2o)/6-31+G(d,p)//CAS(2e,2o)/6-31+G(d,p) level of theory. For the isomerization and the β-scission reactions of the alkyl radicals, the optimization of the geometries and the vibrational frequencies of the reactants, transition states, and products are performed at the B3LYP/CBSB7 level, and their single point energies are calculated by using the composite CBS-QB3 method. Variable reaction coordinate transition state theory (VRC-TST) is used for the high-pressure limit rate constant calculation and Rice-Ramsperger-Kassel-Marcus/master equation (RRKM/ME) is used to calculate the pressure-dependent rate constants of these channels with pressure varying from 0.01-100 atm. The rate constants obtained in this work are in good agreement with those available from literatures. We have updated the rate constants and thermodynamic parameters for species involved in these reactions into a current chemical kinetic mechanism and also have improved the concentration profiles of main products such as C3H6 and C4H6 in the shock tube pyrolysis of iso-octane. The results of this study provide insight into the pyrolysis of iso-octane and will be helpful in the future development of branched paraffin kinetic mechanisms.

  3. Automatic estimation of pressure-dependent rate coefficients.

    Science.gov (United States)

    Allen, Joshua W; Goldsmith, C Franklin; Green, William H

    2012-01-21

    A general framework is presented for accurately and efficiently estimating the phenomenological pressure-dependent rate coefficients for reaction networks of arbitrary size and complexity using only high-pressure-limit information. Two aspects of this framework are discussed in detail. First, two methods of estimating the density of states of the species in the network are presented, including a new method based on characteristic functional group frequencies. Second, three methods of simplifying the full master equation model of the network to a single set of phenomenological rates are discussed, including a new method based on the reservoir state and pseudo-steady state approximations. Both sets of methods are evaluated in the context of the chemically-activated reaction of acetyl with oxygen. All three simplifications of the master equation are usually accurate, but each fails in certain situations, which are discussed. The new methods usually provide good accuracy at a computational cost appropriate for automated reaction mechanism generation.

  4. Thermodynamic modelling of clay dehydration, stability and compositional evolution with temperature, pressure and H2O activity

    International Nuclear Information System (INIS)

    Vidal, O.; Dubacq, B.

    2010-01-01

    Document available in extended abstract form only. Full text of publication follows: The evaluation of the performance of clay-rich barrier considered for the disposal of radioactive waste and a reliable prediction of the impact of repository-induced disturbances upon the confinement properties of clay-rich geological formations requires reliable thermodynamic models for clay minerals. Such models have to take into account the variation of the hydration state of smectite as a function of temperature, pressure and water activity. We propose the first macroscopic thermodynamic model that account for the stepwise dehydration with increasing temperature or decreasing H 2 O activity of K, Na, Ca and Mg-smectite. The model relies on the relative stability of the different solid-solutions that describe the hydration of di- or tri-octahedral-smectites containing 0, 1, 2 or 3 interlayer water layers. The inclusion of anhydrous mica end-members makes it possible to cover, with the same solid-solution model, the entire range of composition from low-charge to high-charge smectite, through illite to mica. Non-ideal Margules parameters were used to describe the non-ideality of the solid solutions between the hydrated and dehydrated smectite end-members. Standard state properties of all smectite end-members as well as Ca- and Mg-muscovite and -phlogopite were initially estimated by oxide summation. These values were then refined and the other non-ideal interactions were estimated on the basis of different experimental data. The stepwise dehydration of smectite, and its stability and compatibility relations were calculated by Gibbs free energy minimizing. Our results account for the progressive evolution of smectite to inter-layered illite/smectite and then to mica, as observed in nature and experiments, and our model provides an explanation for the thermodynamic stability of smectite and illite/ smectite compared to mica + kaolinite or pyrophyllite assemblages. The results

  5. Measuring Vapor Pressure with an Isoteniscope: A Hands-on Introduction to Thermodynamic Concepts

    Science.gov (United States)

    Chen, Wenqian; Haslam, Andrew J.; Macey, Andrew; Shah, Umang V.; Brechtelsbauer, Clemens

    2016-01-01

    Characterization of the vapor pressure of a volatile liquid or azeotropic mixture, and its fluid phase diagram, can be achieved with an isoteniscope and an industrial grade digital pressure sensor using the experimental method reported in this study. We describe vapor-pressure measurements of acetone and n-hexane and their azeotrope, and how the…

  6. Application of thermodynamics-based rate-dependent constitutive models of concrete in the seismic analysis of concrete dams

    Directory of Open Access Journals (Sweden)

    Leng Fei

    2008-09-01

    Full Text Available This paper discusses the seismic analysis of concrete dams with consideration of material nonlinearity. Based on a consistent rate-dependent model and two thermodynamics-based models, two thermodynamics-based rate-dependent constitutive models were developed with consideration of the influence of the strain rate. They can describe the dynamic behavior of concrete and be applied to nonlinear seismic analysis of concrete dams taking into account the rate sensitivity of concrete. With the two models, a nonlinear analysis of the seismic response of the Koyna Gravity Dam and the Dagangshan Arch Dam was conducted. The results were compared with those of a linear elastic model and two rate-independent thermodynamics-based constitutive models, and the influences of constitutive models and strain rate on the seismic response of concrete dams were discussed. It can be concluded from the analysis that, during seismic response, the tensile stress is the control stress in the design and seismic safety evaluation of concrete dams. In different models, the plastic strain and plastic strain rate of concrete dams show a similar distribution. When the influence of the strain rate is considered, the maximum plastic strain and plastic strain rate decrease.

  7. Effects of temperature and pressure on thermodynamic properties of Cd0.50 Zn0.50 Se alloy

    Science.gov (United States)

    Aarifeen, Najm ul; Afaq, A.

    2017-09-01

    Thermodynamic properties of \\text{C}{{\\text{d}}0.50} \\text{Z}{{\\text{n}}0.50} Se alloy are studied using quasi harmonic model for pressure range 0-10 GPa and temperature range 0-1000 K. The structural optimization is obtained by self consistent field calculations and full-potential linear muffin-tin orbital method with GGA+U as an exchange correlation functional where U=2.3427 eV is the hubbard potential. The effects of temperature and pressure on the bulk modulus, Helmholtz free energy, internal energy, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient and heat capacities of the material are observed and discussed. The bulk modulus, Helmholtz free energy and Debye temperature are found to decrease with increasing temperature while there is an increasing behavior when the pressure rises. Whereas internal energy has increasing trend with rises in temperature and it almost remains insensitive to pressure. The entropy of the system increases (decreases) with a rise of pressure (temperature).

  8. Thermodynamic analysis of energy density in pressure retarded osmosis: The impact of solution volumes and costs

    International Nuclear Information System (INIS)

    Reimund, Kevin K.

    2015-01-01

    A general method was developed for estimating the volumetric energy efficiency of pressure retarded osmosis via pressure-volume analysis of a membrane process. The resulting model requires only the osmotic pressure, π, and mass fraction, w, of water in the concentrated and dilute feed solutions to estimate the maximum achievable specific energy density, uu, as a function of operating pressure. The model is independent of any membrane or module properties. This method utilizes equilibrium analysis to specify the volumetric mixing fraction of concentrated and dilute solution as a function of operating pressure, and provides results for the total volumetric energy density of similar order to more complex models for the mixing of seawater and riverwater. Within the framework of this analysis, the total volumetric energy density is maximized, for an idealized case, when the operating pressure is π(1+√w -1 ), which is lower than the maximum power density operating pressure, Δπ/2, derived elsewhere, and is a function of the solute osmotic pressure at a given mass fraction. It was also found that a minimum 1.45 kmol of ideal solute is required to produce 1 kWh of energy while a system operating at "maximum power density operating pressure" requires at least 2.9 kmol. Utilizing this methodology, it is possible to examine the effects of volumetric solution cost, operation of a module at various pressure, and operation of a constant pressure module with various feed.

  9. Thermodynamic analysis of energy density in pressure retarded osmosis: The impact of solution volumes and costs

    Energy Technology Data Exchange (ETDEWEB)

    Reimund, Kevin K. [Univ. of Connecticut, Storrs, CT (United States). Dept. of Chemical and Biomolecular Engineering; McCutcheon, Jeffrey R. [Univ. of Connecticut, Storrs, CT (United States). Dept. of Chemical and Biomolecular Engineering; Wilson, Aaron D. [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-08-01

    A general method was developed for estimating the volumetric energy efficiency of pressure retarded osmosis via pressure-volume analysis of a membrane process. The resulting model requires only the osmotic pressure, π, and mass fraction, w, of water in the concentrated and dilute feed solutions to estimate the maximum achievable specific energy density, uu, as a function of operating pressure. The model is independent of any membrane or module properties. This method utilizes equilibrium analysis to specify the volumetric mixing fraction of concentrated and dilute solution as a function of operating pressure, and provides results for the total volumetric energy density of similar order to more complex models for the mixing of seawater and riverwater. Within the framework of this analysis, the total volumetric energy density is maximized, for an idealized case, when the operating pressure is π/(1+√w⁻¹), which is lower than the maximum power density operating pressure, Δπ/2, derived elsewhere, and is a function of the solute osmotic pressure at a given mass fraction. It was also found that a minimum 1.45 kmol of ideal solute is required to produce 1 kWh of energy while a system operating at “maximum power density operating pressure” requires at least 2.9 kmol. Utilizing this methodology, it is possible to examine the effects of volumetric solution cost, operation of a module at various pressure, and operation of a constant pressure module with various feed.

  10. Dependence of cycle optimal configuration for closed gas turbines on thermodynamic properties of working fluids

    International Nuclear Information System (INIS)

    Andryushchenko, A.I.; Dubinin, A.B.; Krylov, E.E.

    1988-01-01

    The problem of choice of working fluids for NPP closed gas turbines (CGT) is discussed. Thermostable in the working temperature range, chemically inert relatively to structural materials, fire- and explosion - proof substances, radiation-resistant and having satisfactory neutron-physical characteristics are used as the working fluids. Final choice of a gas as a working fluid is exercised based on technical and economic comparison of different variants at optimum thermodynamic cycle and parameters for each gas. The character and degree of the effect of thermodynamic properties of gases on configuration of reference cycles of regenerative CGT are determined. It is established that efficiency and optimum parameters in nodal points of the reference cycle are specified by the degree of removing the compression processes from the critical point. Practical importance of the obtained results presupposes the possibility of rapid estimation of the efficiency of using a gas without multiparametric optimization

  11. Effect of spin-orbit interactions on the structural stability, thermodynamic properties, and transport properties of lead under pressure

    Science.gov (United States)

    Smirnov, N. A.

    2018-03-01

    The paper investigates the role of spin-orbit interaction in the prediction of structural stability, lattice dynamics, elasticity, thermodynamic and transport properties (electrical resistivity and thermal conductivity) of lead under pressure with the FP-LMTO (full-potential linear-muffin-tin orbital) method for the first-principles band structure calculations. Our calculations were carried out for three polymorphous lead modifications (fcc, hcp, and bcc) in generalized gradient approximation with the exchange-correlation functional PBEsol. They suggest that compared to the scalar-relativistic calculation, the account for the SO effects insignificantly influences the compressibility of Pb. At the same time, in the calculation of phonon spectra and transport properties, the role of SO interaction is important, at least, for P ≲150 GPa. At higher pressures, the contribution from SO interaction reduces but not vanishes. As for the relative structural stability, our studies show that SO effects influence weakly the pressure of the fcc →hcp transition and much higher the pressure of the hcp →bcc transition.

  12. Energy-exergy analysis of compressor pressure ratio effects on thermodynamic performance of ammonia water combined cycle

    International Nuclear Information System (INIS)

    Mohtaram, Soheil; Chen, Wen; Zargar, T.; Lin, Ji

    2017-01-01

    Highlights: • Energy exergy analysis is conducted to find the effects of RP. • EES software is utilized to perform the detailed energy-exergy analyses. • Effects investigated through energy and exergy destruction, enthalpy, yields, etc. • Detailed results are reported showing the performance of gas and combined cycle. - Abstract: The purpose of this study is to investigate the effect of compressor pressure ratio (RP) on the thermodynamic performances of ammonia-water combined cycle through energy and exergy destruction, enthalpy temperature, yields, and flow velocity. The energy-exergy analysis is conducted on the ammonia water combined cycle and the Rankine cycle, respectively. Engineering Equation Solver (EES) software is utilized to perform the detailed analyses. Values and ratios regarding heat drop and exergy loss are presented in separate tables for different equipments. The results obtained by the energy-exergy analysis indicate that by increasing the pressure ratio compressor, exergy destruction of high-pressure compressors, intercooler, gas turbine and the special produced work of gas turbine cycle constantly increase and the exergy destruction of recuperator, in contrast, decreases continuously. In addition, the least amount of input fuel into the combined cycle is observed when the pressure ratio is no less than 7.5. Subsequently, the efficiency of the cycle in gas turbine and combined cycle is reduced because the fuel input into the combined cycle is increased.

  13. Molecular and Thermodynamic Mechanisms of the Chloride-dependent Human Angiotensin-I-converting Enzyme (ACE)*

    Science.gov (United States)

    Yates, Christopher J.; Masuyer, Geoffrey; Schwager, Sylva L. U.; Akif, Mohd; Sturrock, Edward D.; Acharya, K. Ravi

    2014-01-01

    Somatic angiotensin-converting enzyme (sACE), a key regulator of blood pressure and electrolyte fluid homeostasis, cleaves the vasoactive angiotensin-I, bradykinin, and a number of other physiologically relevant peptides. sACE consists of two homologous and catalytically active N- and C-domains, which display marked differences in substrate specificities and chloride activation. A series of single substitution mutants were generated and evaluated under varying chloride concentrations using isothermal titration calorimetry. The x-ray crystal structures of the mutants provided details on the chloride-dependent interactions with ACE. Chloride binding in the chloride 1 pocket of C-domain ACE was found to affect positioning of residues from the active site. Analysis of the chloride 2 pocket R522Q and R522K mutations revealed the key interactions with the catalytic site that are stabilized via chloride coordination of Arg522. Substrate interactions in the S2 subsite were shown to affect chloride affinity in the chloride 2 pocket. The Glu403-Lys118 salt bridge in C-domain ACE was shown to stabilize the hinge-bending region and reduce chloride affinity by constraining the chloride 2 pocket. This work demonstrated that substrate composition to the C-terminal side of the scissile bond as well as interactions of larger substrates in the S2 subsite moderate chloride affinity in the chloride 2 pocket of the ACE C-domain, providing a rationale for the substrate-selective nature of chloride dependence in ACE and how this varies between the N- and C-domains. PMID:24297181

  14. Thermodynamic Calculations of Hydrogen-Oxygen Detonation Parameters for Various Initial Pressures

    Science.gov (United States)

    Bollinger, Loren E.; Edse, Rudolph

    1961-01-01

    Composition, temperature, pressure and density behind a stable detonation wave and its propagation rate have been calculated for seven hydrogen-oxygen mixture at 1, 5, 25 and 100 atm initial pressure, and at an initial temperature of 40C. For stoichiometric mixtures that calculations also include an initial temperature of 200C. According to these calculations the detonation velocities of hydrogen-oxygen mixtures increase with increasing initial pressure, but decrease slightly when the initial temperature is raised from 40 to 200 C. The calculated detonation velocities agree satisfactorily with values determined experimentally. These values will be published in the near future.

  15. Automatic estimation of pressure-dependent rate coefficients

    KAUST Repository

    Allen, Joshua W.; Goldsmith, C. Franklin; Green, William H.

    2012-01-01

    A general framework is presented for accurately and efficiently estimating the phenomenological pressure-dependent rate coefficients for reaction networks of arbitrary size and complexity using only high-pressure-limit information. Two aspects of this framework are discussed in detail. First, two methods of estimating the density of states of the species in the network are presented, including a new method based on characteristic functional group frequencies. Second, three methods of simplifying the full master equation model of the network to a single set of phenomenological rates are discussed, including a new method based on the reservoir state and pseudo-steady state approximations. Both sets of methods are evaluated in the context of the chemically-activated reaction of acetyl with oxygen. All three simplifications of the master equation are usually accurate, but each fails in certain situations, which are discussed. The new methods usually provide good accuracy at a computational cost appropriate for automated reaction mechanism generation. This journal is © the Owner Societies.

  16. First-principles study of elastic and thermodynamic properties of orthorhombic OsB4 under high pressure

    Science.gov (United States)

    Yan, Hai-Yan; Zhang, Mei-Guang; Huang, Duo-Hui; Wei, Qun

    2013-04-01

    The first-principles study on the elastic properties, elastic anisotropy and thermodynamic properties of the orthorhombic OsB4 is reported using density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible OsB4 are determined in the pressure range of 0-50 GPa. By the elastic stability criteria, it is predicted that the orthorhombic OsB4 is stable below 50 GPa. By using the quasi-harmonic Debye model, the heat capacity, the coefficient of thermal expansion, and the Grüneisen parameter of OsB4 are also successfully obtained in the present work.

  17. Classical and Statistical Thermodynamics of Unstable Intermetallic Hydrides at Hydrogen Pressures Up to 1,000 Atmospheres

    International Nuclear Information System (INIS)

    Beeri, O.

    2000-11-01

    Thermodynamic and structural studies of numerous intermetallic hydride systems have been performed during the last three decades. Those systems have the potential use for a versatile range of applications such as pure hydrogen storage, heat pumps devices, energy storage, hydrogenation catalysts, thermal compressors, hydrogen purification systems, rechargeable batteries and more. Also, those hydrides have some very interesting fundamental properties related to diffusion studies, gas-solid reactions, isotopic effects, etc. Those applications and fundamentals strongly motivated an extensive research in this field. Most of those studies were limited to the low ( ∼2-x Mn x (0 0, usually the C14 allotrope exists. This property allows for the separation of the compounds properties with respect to their chemical compositions or with respect to their crystallographic structures. The present work includes preparation of the compounds, and their metallurgic, chemical and crystallographic characterization. The reaction of the compounds with hydrogen was studied in a very high-pressure system, which allows pressure-composition (p-c) isotherms measurements of pressures up to 1,000 atm and over a wide range of temperatures. In addition, the reaction of palladium with hydrogen was characterized as well. The palladium-hydrogen system, which is probably the most studied metal-hydrogen system, was chosen to confirm the validity of the experiments and the model calculations. For all samples the isotherms were measured using protium (H 2 ), while in some cases some deuterium (D 2 ) isotherms were measured as well. In this high-pressure range (and actual temperatures) the non-ideality of the gas phase was considered in the isotherm calculations as well as in the thermodynamic calculations. Having the p-c isotherms, the reaction enthalpy change, ΔH, and entropy change, ΔS, were calculated for all systems. Those values of ΔH and ΔS, were found to be in very good agreement with the

  18. Partial Pressures of Te2 and Thermodynamic Properties of Ga-Te System

    Science.gov (United States)

    Su, Ching-Hua; Curreri, Peter A. (Technical Monitor)

    2001-01-01

    The partial pressures of Te2 in equilibrium with Ga(1-x)Te(x) samples were measured by optical absorption technique from 450 to 1100 C for compositions, x, between 0.333 and 0.612. To establish the relationship between the partial pressure of Te, and the measured optical absorbance, the calibration runs of a pure Te sample were also conducted to determine the Beer's Law constants. The partial pressures of Te2 in equilibrium with the GaTe(s) and Ga2Te3(s)compounds, or the so-called three-phase curves, were established. These partial pressure data imply the existence of the Ga3Te4(s) compound. From the partial pressures of Te2 over the Ga-Te melts, partial molar enthalpy and entropy of mixing for Te were derived and they agree reasonable well with the published data. The activities of Te in the Ga-Te melts were also derived from the measured partial pressures of Te2. These data agree well with most of the previous results. The possible reason for the high activity of Te measured for x less than 0.60 is discussed.

  19. Thermodynamic properties of standard seawater: extensions to high temperatures and pressures

    Directory of Open Access Journals (Sweden)

    J. Safarov

    2009-07-01

    Full Text Available Measurements of (p, ρ, T properties of standard seawater with practical salinity S≈35, temperature T=(273.14 to 468.06 K and pressures, p, up to 140 MPa are reported with the reproducibility of the density measurements observed to be in the average percent deviation range Δρ/ρ=±(0.01 to 0.03%. The measurements are made with a newly constructed vibration-tube densimeter which is calibrated using double-distilled water, methanol and aqueous NaCl solutions. Based on these and previous measurements, an empirical expression for the density of standard seawater has been developed as a function of pressure and temperature. This equation is used to calculate other volumetric properties including isothermal compressibility, isobaric thermal expansibility, differences in isobaric and isochoric heat capacities, the thermal pressure coefficient, internal pressure and the secant bulk modulus. The results can be used to extend the present equation of state of seawater to higher temperatures for pressure up to 140 MPa.

  20. Functional Dependence of Thermodynamic and Thermokinetic Parameters of Refrigerants Used in Mine Air Refrigerators. Part 1 - Refrigerant R407C

    Science.gov (United States)

    Nowak, Bernard; Życzkowski, Piotr; Łuczak, Rafał

    2017-03-01

    The authors of this article dealt with the issue of modeling the thermodynamic and thermokinetic properties (parameters) of refrigerants. The knowledge of these parameters is essential to design refrigeration equipment, to perform their energy efficiency analysis, or to compare the efficiency of air refrigerators using different refrigerants. One of the refrigerants used in mine air compression refrigerators is R407C. For this refrigerant, 23 dependencies were developed, determining its thermodynamic and thermokinetic parameters in the states of saturated liquid, dry saturated vapour, superheated vapor, subcooled liquid, and in the two-phase region. The created formulas have been presented in Tables 2, 5, 8, 10 and 12, respectively. It should be noted that the scope of application of these formulas is wider than the range of changes of that refrigerant during the normal operation of mine refrigeration equipment. The article ends with the statistical verification of the developed dependencies. For this purpose, for each model correlation coefficients and coefficients of determination were calculated, as well as absolute and relative deviations between the given values from the program REFPROP 7 (Lemmon et al., 2002) and the calculated ones. The results of these calculations have been contained in Tables 14 and 15.

  1. A thermodynamically consistent quasi-particle model without temperature-dependent infinity of the vacuum zero point energy

    International Nuclear Information System (INIS)

    Cao Jing; Jiang Yu; Sun Weimin; Zong Hongshi

    2012-01-01

    In this Letter, an improved quasi-particle model is presented. Unlike the previous approach of establishing quasi-particle model, we introduce a classical background field (it is allowed to depend on the temperature) to deal with the infinity of thermal vacuum energy which exists in previous quasi-particle models. After taking into account the effect of this classical background field, the partition function of quasi-particle system can be made well-defined. Based on this and following the standard ensemble theory, we construct a thermodynamically consistent quasi-particle model without the need of any reformulation of statistical mechanics or thermodynamical consistency relation. As an application of our model, we employ it to the case of (2+1) flavor QGP at zero chemical potential and finite temperature and obtain a good fit to the recent lattice simulation results of Borsányi et al. A comparison of the result of our model with early calculations using other models is also presented. It is shown that our method is general and can be generalized to the case where the effective mass depends not only on the temperature but also on the chemical potential.

  2. Thermodynamic consistency of vapor pressure and calorimetric data for argon, krypton, and xenon

    International Nuclear Information System (INIS)

    Schwalbe, L.A.; Crawford, R.K.; Chen, H.H.; Aziz, R.A.

    1977-01-01

    A new two-parameter vapor pressure equation has been derived which, unlike the Salter equation, is shown to be equally applicable to quantum or classical solids and even liquids. The condensed phase enthalpies and entropies are given directly by the fitted parameters with accuracies comparable to those which have been claimed for existing independent calorimetric measurements. Recent vapor pressure data for the solid and liquid phases of argon, krypton, and xenon are analyzed in this manner, and the results are compared with the available calorimetric data. New values for the cohesive energy at T=0 are also derived for these substances

  3. First-principles studies on the pressure dependences of the stress-strain relationship and elastic stability of semiconductors

    International Nuclear Information System (INIS)

    Wang, S Q; Ye, H Q; Yip, S

    2006-01-01

    We investigate the stress-strain relationship and elastic stability of zinc-blende GaP, GaN, InP and BN lattices under hydrostatic pressure by first-principles calculation. A simple and direct ab initio implementation for studying the mechanical properties of cubic crystals is developed. The four phases' full-set stress-strain coefficients in wide pressure ranges are theoretically calculated. The fundamental mechanism of elastic stability and the origin of phase transformation under hydrostatic pressure are explored. We found that the abilities for most of these lattices are enhanced to sustain axial strain but weaken to shear strain under higher pressure. The conditions of lattice stability are analysed using both the thermodynamic work-energy criterion and the elastic-stiffness criteria. We show that the lattice collapse of the perfect crystals is caused by the disappearance of their bulk moduli under volume dilation. Lattice defects are considered to be the main reason causing phase transformation under pressure. The correlation between the phonon softening and the variation of elastic coefficients is studied. The pressure dependence of the Kleinman internal strain parameter and its relationship to elastic stability is also explored

  4. Supercooled liquid vapour pressures and related thermodynamic properties of polycyclic aromatic hydrocarbons determined by gas chromatography

    NARCIS (Netherlands)

    Haftka, J.J.H.; Parsons, J.R.; Govers, H.A.J.

    2006-01-01

    A gas chromatographic method using Kovats retention indices has been applied to determine the liquid vapour pressure (P-i), enthalpy of vaporization (Delta H-i) and difference in heat capacity between gas and liquid phase (Delta C-i) for a group of polycyclic aromatic hydrocarbons (PAHs). This group

  5. Vapour Pressure and Adiabatic Cooling from Champagne: Slow-Motion Visualization of Gas Thermodynamics

    Science.gov (United States)

    Vollmer, Michael; Mollmann, Klaus-Peter

    2012-01-01

    The recent introduction of inexpensive high-speed cameras offers a new experimental approach to many simple but fast-occurring events in physics. In this paper, the authors present two simple demonstration experiments recorded with high-speed cameras in the fields of gas dynamics and thermal physics. The experiments feature vapour pressure effects…

  6. Ab-initio study of phase stability, elastic and thermodynamic properties of AlY alloy under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Dawei [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Su, Taichao [Institute of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000 (China); Song, Haizhen; Lu, Cheng; Zhong, Zhiguo; Lu, Zhiwen [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Pu, Chunying, E-mail: puchunying@126.com [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China)

    2015-11-05

    Using the particle swarm optimization algorithm combined with first-principles methods, we explore the diagram of AlY alloy up to 250 GPa. It is found that AlDy phase, rather than the experimentally observed B2 phase, is the most stable structure at 0 K and 0–20 GPa. However, our results show that B2 phase can exist as a stable phase at 20–27.6 GPa. At higher pressure, four new high-pressure phases with Cmcm-I, Cmcm-II, I4/mmm and P4/nmm structure are identified for the first time. The hardness, elastic and thermodynamic properties of the newly found phases are investigated and compared with B2 phase. The calculated hardness of AlDy, Cmcm-I, Cmcm-II, I4/mmm and P4/nmm phases is in the range of 7–9 GPa, higher than that of B2 phase. In addition, it is found that AlDy phase is a brittle material at 0 GPa, which changes to a ductile material above 12 GPa. Except for AlDy phase, all the other AlY compounds exhibit completely ductile behavior under pressure. Compared with the other phases, B2 phase is found to have the best ductility and the largest elastic anisotropy over the whole pressure investigated. Moreover, all AlY intermetallics exhibit a nearly elastic isotropy in compressibility but a comparatively large elastic anisotropy in shear. The structural stability, electronic structure, bulk and shear modulus, Debye temperature as well as sound velocities of AlY alloy under pressure are also deeply discussed. - Graphical abstract: Pressure-induced phase transition of AlY alloy up to 250 GPa. - Highlights: • The diagram of AlY alloy was explored and four new stable phases were predicted. • B2 phase shows the largest ductility and elastic anisotropy among AlY alloys. • All AlY alloys exhibit ductile behavior except for AlDy phase under pressure. • All AlY alloys show strong isotropy in compressibility and anisotropy in shear.

  7. Derived thermodynamic properties for the (ethanol + decane) and (carbon dioxide + ethanol + decane) systems at high pressures

    International Nuclear Information System (INIS)

    Zamora-López, Héctor S.; Galicia-Luna, Luis A.; Elizalde-Solis, Octavio; Hernández-Rosales, Irma P.; Méndez-Lango, Edgar

    2012-01-01

    Highlights: ► Experimental density data are reported for (ethanol + decane) and (ethanol + decane + CO 2 ) mixtures. ► Compressed liquid densities were measured in a vibrating tube densimeter from (313 to 363) K. ► Excess molar volumes for (ethanol + decane) mixtures are positive. ► The presence of carbon dioxide in the (ethanol + decane) mixture causes negative excess molar volumes. - Abstract: Volumetric properties for the binary (ethanol + decane) and ternary (ethanol + decane + carbon dioxide) systems are reported from (313 to 363) K and pressures up to 20 MPa. Compressed liquid densities of both systems were measured in a vibrating tube densimeter at different compositions. Binary mixtures {x 1 ethanol + (1-x 1 ) decane} were prepared at x 1 = 0.0937, 0.1011, 0.2507, 0.4963, 0.7526, 0.9014. Compositions for the ternary system were prepared by varying the ethanol/decane relation and trying to keep constant the presence of carbon dioxide at about 0.2 mole fraction. These were {x 1 ethanol + x 2 decane + (1-x 1 -x 2 ) carbon dioxide} x 1 = 0.0657, 0.1986, 0.4087, 0.6042, 0.7109. Density results were correlated using an empirical model with five parameters. Deviations between experimental and calculated values agree and are within the experimental uncertainty. Isobaric expansivity, isothermal compressibility, thermal pressure coefficient, and internal pressure have been calculated for both binary and ternary systems using the empirical model.

  8. Applied Thermodynamics: Grain Boundary Segregation

    Directory of Open Access Journals (Sweden)

    Pavel Lejček

    2014-03-01

    Full Text Available Chemical composition of interfaces—free surfaces and grain boundaries—is generally described by the Langmuir–McLean segregation isotherm controlled by Gibbs energy of segregation. Various components of the Gibbs energy of segregation, the standard and the excess ones as well as other thermodynamic state functions—enthalpy, entropy and volume—of interfacial segregation are derived and their physical meaning is elucidated. The importance of the thermodynamic state functions of grain boundary segregation, their dependence on volume solid solubility, mutual solute–solute interaction and pressure effect in ferrous alloys is demonstrated.

  9. Monte Carlo calculations of thermodynamic properties of deuterium under high pressures

    International Nuclear Information System (INIS)

    Levashov, P R; Filinov, V S; BoTan, A; Fortov, V E; Bonitz, M

    2008-01-01

    Two different numerical approaches have been applied for calculations of shock Hugoniots and compression isentrope of deuterium: direct path integral Monte Carlo and reactive Monte Carlo. The results show good agreement between two methods at intermediate pressure which is an indication of correct accounting of dissociation effects in the direct path integral Monte Carlo method. Experimental data on both shock and quasi-isentropic compression of deuterium are well described by calculations. Thus dissociation of deuterium molecules in these experiments together with interparticle interaction play significant role

  10. Thermodynamics of Methane Adsorption on Copper HKUST-1 at Low Pressure.

    Science.gov (United States)

    Wu, Di; Guo, Xiaofeng; Sun, Hui; Navrotsky, Alexandra

    2015-07-02

    Metal-organic frameworks (MOFs) can be engineered as natural gas storage materials by tuning the pore structures and surface properties. Here we report the direct measurement of CH4 adsorption enthalpy on a paddlewheel MOF (Cu HKUST-1) using gas adsorption calorimetry at 25 °C at low pressures (below 1 bar). In this pressure region, the CH4-CH4 intermolecular interactions are minimized and the energetics solely reflects the CH4-MOF interactions. Our results suggest moderately exothermic physisorption with an enthalpy of -21.1 ± 1.1 kJ/mol CH4 independent of coverage. This calorimetric investigation complements previous computational and crystallographic studies by providing zero coverage enthalpies of CH4 adsorption. The analysis of the new and literature data suggests that in initial stages of adsorption the CH4-HKUST-1 interaction tends to be more sensitive to the pore dimension than to the guest polarizability, suggesting a less specific chemical binding role for the open Cu site.

  11. On the pressure dependence of the fragility of glycerol

    Energy Technology Data Exchange (ETDEWEB)

    Pawlus, S; Paluch, M; Ziolo, J [Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland); Roland, C M [Naval Research Laboratory, Chemistry Division, Code 6120, Washington, DC 20375-5342 (United States)

    2009-08-19

    This work was motivated by ostensibly contradictory results from different groups regarding the effect of pressure on the fragility of glycerol. We present new experimental data for an intermediate pressure regime showing that the fragility increases with pressure up to about 1.8 GPa, becoming invariant at higher pressures. There is no discrepancy among the various literature data taken in toto. The behavior of glycerol is quite distinct from that of normal liquids, a result of its substantial hydrogen bonding. (fast track communication)

  12. High-pressure phase relations and thermodynamic properties of CaAl 4Si 2O 11 CAS phase

    Science.gov (United States)

    Akaogi, M.; Haraguchi, M.; Yaguchi, M.; Kojitani, H.

    2009-03-01

    Phase relations in CaAl4Si2O11 were examined at 12-23 GPa and 1000-1800 °C by multianvil experiments. A three-phase mixture of grossular, kyanite and corundum is stable below about 13 GPa at 1000-1800 °C. At higher pressure and at temperature below about 1200 °C, a mixture of grossular, stishovite and corundum is stable, indicating the decomposition of kyanite. Above about 1200 °C, CaAl4Si2O11 CAS phase is stable at pressure higher than about 13 GPa. The triple point is placed at 14.7 GPa and 1280 °C. The equilibrium boundary of formation of CAS phase from the mixture of grossular, kyanite and corundum has a small negative slope, and that from the mixture of grossular, stishovite and corundum has a strongly negative slope, while the decomposition boundary of kyanite has a small positive slope. Enthalpies of the transitions were measured by high-temperature drop-solution calorimetry. The enthalpy of formation of CaAl4Si2O11 CAS phase from the mixture of grossular, kyanite and corundum was 139.5 ± 15.6 kJ/mol, and that from the mixture of grossular, stishovite and corundum was 94.2 ± 15.4 kJ/mol. The transition boundaries calculated using the measured enthalpy data were consistent with those determined by the high-pressure experiments. The boundaries in this study are placed about 3 GPa higher in pressure and about 200 °C lower in temperature than those by Zhai and Ito [Zhai, S., Ito, E., 2008. Phase relations of CaAl4Si2O11 at high-pressure and high-temperature with implications for subducted continental crust into the deep mantle. Phys. Earth Planet. Inter. 167, 161-167]. Combining the thermodynamic data measured in this study with those in the literature, dissociation boundary of CAS phase into a mixture of Ca-perovskite, corundum and stishovite and that of grossular into Ca-perovskite plus corundum were calculated to further constrain the stability field of CAS phase. The result suggests that the stability of CAS phase would be limited at the bottom of

  13. Use of state-dependent pair potentials in describing the structural and thermodynamic properties of noble gases

    Energy Technology Data Exchange (ETDEWEB)

    Jakse, Noel; Bretonnet, Jean-Louis [Laboratoire de Theorie de la Matiere Condensee, Universite de Metz, 1 Boulevard FD Arago, 57078 Metz Cedex 3 (France)

    2003-12-08

    Understanding the interatomic interactions in noble gases remains one of the fundamental problems not completely solved to date. From small-angle neutron scattering experiments it is well-known that three-body forces exist and cannot be neglected. On the theoretical side, semi-analytic and simulation methods have been used to reveal the nature of these many-body interactions. The purpose of the present work is to provide an overview of the different three-body contributions to the interactions and their relative importance in describing the structural and thermodynamic properties for noble gases by means of the integral equation theory and molecular dynamics simulations. We examine the relevance of the effective state-dependent pair potential in this framework, as well as the self-consistency problem that we are faced with in the integral equation theory.

  14. Pressure Dependence of the Electrical Resistivity in Polymer Polyaniline

    Directory of Open Access Journals (Sweden)

    Daihui Huang

    2013-01-01

    Full Text Available Polyaniline (PAN was prepared by using a technique of chemical synthesis to obtain the insulating emeraldine base form. And then PAN was doped with toluenesulfonic acid (TSA, HCl, or camphor sulfonic acid (CSA to protonate it into conducting salt form. The morphologies and electrical property of PAN under atmospheric pressure were investigated. Subsequently, the high pressure using a Bridgman anvil cell was applied on the doped PAN, and the effect of high pressure on the properties of doped PAN was analyzed. At normal pressure, the conductivity of PAN increases as the PH value increases. While at high pressures, the conductivity of PAN increases, and then it becomes independent of pressure. The results indicate that the conductivity of PAN is related to the presence of the polaron band, and the doped PAN under high pressure will be enhanced strongly in conductivity because of overlap of polaron band and π band. However, with the further increase of the applied pressure, scattering mechanisms of carriers limit the conductivity of PAN.

  15. Pressure and velocity dependence of flow-type cavitation erosion

    CSIR Research Space (South Africa)

    Auret, JG

    1993-12-01

    Full Text Available Previous results on the influence of water pressure and velocity on flow-type cavitations erosion, i.e. an increase in erosion rate with increasing velocity and peaking of erosion rate as a function of pressure, were confirmed by measurements with a...

  16. Modeling Diesel engine combustion using pressure dependent Flamelet Generated Manifolds

    NARCIS (Netherlands)

    Bekdemir, C.; Somers, L.M.T.; Goey, de L.P.H.

    2011-01-01

    Flamelet Generated Manifolds (FGMs) are constructed and applied to simulations of a conventional compression ignition engine cycle. To study the influence of pressure and temperature variations on the ignition process after the compression stroke, FGMs with several pressure levels are created. These

  17. Pressure Dependence of the Peierls Stress in Aluminum

    Science.gov (United States)

    Dang, Khanh; Spearot, Douglas

    2018-03-01

    The effect of pressure applied normal to the {111} slip plane on the Peierls stress in Al is studied via atomistic simulations. Edge, screw, 30°, and 60° straight dislocations are created using the Volterra displacement fields for isotropic elasticity. For each dislocation character angle, the Peierls stress is calculated based on the change in the internal energy, which is an invariant measure of the dislocation driving force. It is found that the Peierls stress for dislocations under zero pressure is in general agreement with previous results. For screw and 60° dislocations, the Peierls stress versus pressure relationship has maximum values associated with stacking fault widths that are multiples of the Peierls period. For the edge dislocation, the Peierls stress decreases with increasing pressure from tension to compression. Compared with the Mendelev potential, the Peierls stress calculated from the Mishin potential is more sensitive to changes in pressure.

  18. Intradiscal pressure depends on recent loading and correlates with disc height and compressive stiffness.

    NARCIS (Netherlands)

    Vergroesen, P.P.A.; van der Veen, A.J.; van Royen, B.J.; Kingma, I.; Smit, T.H.

    2014-01-01

    Purpose Intervertebral discs exhibit time-dependent deformation (creep), which could influence the relation between applied stress and intradiscal pressure. This study investigates the effect of prolonged dynamic loading on intradiscal pressure, disc height and compressive stiffness, and examines

  19. Thermodynamic model of a containment with pressure suppression pool for parametric studies to support the conceptual design

    International Nuclear Information System (INIS)

    Mueller, Pablo

    2004-01-01

    The aim of this work was to develop a model to simulate the evolution of the thermodynamic variables in a nuclear reactor containment with pressure suppression pool under accidental transients.We wanted a program able to give fast results, to facilitate the physical interpretation of the phenomena involved, and to make parametric studies.We did not pretend to get a precise result of a particular case.The program was made to be used as a design tool for the containment and to solve the interactions with the primary cooling system and the other security systems of the reactor, on a conceptual design context.The model consists on energy and mass balances on control volumes with liquid water, steam and a non-condensable gas like air.The dynamics of the system is shown with a base case during a loss of coolant accident.Sensibility and effects of varying some important parameters like volumes and heat and mass transfer coefficients are studied.Finally the results for the CAREM-25 reactor are compared with the codes CORAN, MELCOR 1.8.4 and CONTAIN 2.0 [es

  20. Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

    Science.gov (United States)

    Erum, Nazia; Iqbal, Muhammad Azhar

    2017-11-01

    The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

  1. Study of Pressure Dependence of Signals From Ultrasound Contrast Agents

    National Research Council Canada - National Science Library

    Adam, D

    2001-01-01

    ...) of decline as a function of time, of the amplitudes of the first and second harmonics and that of the sub-harmonic, may be a suitable parameter for estimation of the hydrostatic pressure changes. The difference between the amplitude of the first harmonic and that of the sub-harmonic stays almost constant throughout specific time window, thus demonstrating a good and stable correlation with the hydrostatic pressure.

  2. Phase equilibrium data and thermodynamic modeling of the system (CO{sub 2} + biodiesel + methanol) at high pressures

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Leandro F.; Segalen da Silva, Diogo Italo [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Rosa da Silva, Fabiano; Ramos, Luiz P. [Department of Chemistry, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Ndiaye, Papa M. [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil); Corazza, Marcos L., E-mail: corazza@ufpr.br [Department of Chemical Engineering, Federal University of Parana, CEP 81531-990, Curitiba, PR (Brazil)

    2012-01-15

    Highlights: > We measured phase behavior for the system involving {l_brace}CO{sub 2} + biodiesel + methanol{r_brace}. > The saturation pressures were obtained using a variable-volume view cell. > The experimental data were modeled using PR-vdW2 and PR-WS equations of state. - Abstract: The main objective of this work was to investigate the high pressure phase behavior of the binary systems {l_brace}CO{sub 2}(1) + methanol(2){r_brace} and {l_brace}CO{sub 2}(1) + soybean methyl esters (biodiesel)(2){r_brace} and the ternary system {l_brace}CO{sub 2}(1) + biodiesel(2) + methanol(3){r_brace} were determined. Biodiesel was produced from soybean oil, purified, characterized and used in this work. The static synthetic method, using a variable-volume view cell, was employed to obtain the experimental data in the temperature range of (303.15 to 343.15) K and pressures up to 21 MPa. The mole fractions of carbon dioxide were varied according to the systems as follows: (0.2383 to 0.8666) for the binary system {l_brace}CO{sub 2}(1) + methanol(2){r_brace}; (0.4201 to 0.9931) for the binary system {l_brace}CO{sub 2}(1) + biodiesel(2){r_brace}; (0.4864 to 0.9767) for the ternary system {l_brace}CO{sub 2}(1) + biodiesel(2) + methanol(3){r_brace} with a biodiesel to methanol molar ratio of (1:3); and (0.3732 to 0.9630) for the system {l_brace}CO{sub 2} + biodiesel + methanol{r_brace} with a biodiesel to methanol molar ratio of (8:1). For these systems, (vapor + liquid), (liquid + liquid), (vapor + liquid + liquid) transitions were observed. The phase equilibrium data obtained for the systems were modeled using the Peng-Robinson equation of state with the classical van der Waals (PR-vdW2) and Wong-Sandler (PR-WS) mixing rules. Both thermodynamic models were able to satisfactorily correlate the phase behavior of the systems investigated and the PR-WS presented the best performance.

  3. Dehydrogenation Kinetics and Modeling Studies of MgH2 Enhanced by Transition Metal Oxide Catalysts Using Constant Pressure Thermodynamic Driving Forces

    Directory of Open Access Journals (Sweden)

    Saidi Temitope Sabitu

    2012-06-01

    Full Text Available The influence of transition metal oxide catalysts (ZrO2, CeO2, Fe3O4 and Nb2O5 on the hydrogen desorption kinetics of MgH2 was investigated using constant pressure thermodynamic driving forces in which the ratio of the equilibrium plateau pressure (pm to the opposing plateau (pop was the same in all the reactions studied. The results showed Nb2O5 to be vastly superior to other catalysts for improving the thermodynamics and kinetics of MgH2. The modeling studies showed reaction at the phase boundary to be likely process controlling the reaction rates of all the systems studied.

  4. First Principles Investigation of the Mechanical, Thermodynamic and Electronic Properties of FeSn{sub 5} and CoSn{sub 5} Intermetallic Phases under Pressure

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Wenming; Liu, Jing; Wang, Hong [China Building Materials Academy, Beijing (China); Zhang, Zhenwei [Linyi Academy of Technology Cooperation and Application, Linyi (China); Zhang, Liang [NeoTrident Technology Ltd., Shanghai (China); Bu, Yuxiang [Shandong University, Jinan (China)

    2017-02-15

    For guidance for developing Fe/Co-Sn-based anode materials for lithium-ion batteries, the mechanical, thermodynamic and electronic properties of FeSn{sub 5} and CoSn{sub 5} intermetallic phases under pressures ranging from 0 to 30 GPa have been investigated systematically using first-principles total-energy calculations within the framework of the generalized gradient approximation. The pressure was found to have significant effects on the mechanical, thermodynamic and electronic properties of these compounds. In the selected pressure range, CoSn{sub 5} has a more negative formation enthalpy than FeSn{sub 5}. Based on the calculated elastic constants, the bulk modulus, shear modulus, and Young's modulus were determined via the Viogt-Reuss-Hill averaging scheme. The variations of specific heats at constant volume for FeSn{sub 5} and CoSn{sub 5} in a wide pressure (0 - 30 GPa) and temperature (0 - 1000 K) range are also predicted from phonon density of states calculation. The calculated results suggested that both FeSn{sub 5} and CoSn{sub 5} are mechanically stable at pressure from 0 to 30 GPa. FeSn{sub 5} is dynamically stable at pressure up to, 30 GPa, at least, however, CoSn{sub 5} is dynamically stable no higher than 15 GPa.

  5. Hydrostatic pressure dependence of elastic constants for lead fluoride crystal

    International Nuclear Information System (INIS)

    Singh, R.K.; Rao, C.N.

    1988-10-01

    The variations of the second order elastic constants (SOEC) and longitudinal and shear moduli with hydrostatic pressure for the lead fluoride have been investigated theoretically, for the first time, by means of a three-body force potential (TBP) model. The significance of three-body interactions (TBI) has been clearly demonstrated in these investigations. The present TBP model has reproduced the pressure derivatives of the SOEC of PbF more satisfactorily than the shell model and other model calculations. (author). 24 refs, 3 figs, 2 tabs

  6. Pressure dependence of BaNi2As2

    Energy Technology Data Exchange (ETDEWEB)

    Ronning, Filip [Los Alamos National Laboratory; Park, Tuscon [Los Alamos National Laboratory; Bauer, Eric D [Los Alamos National Laboratory; Thompson, Joe D [Los Alamos National Laboratory

    2009-01-01

    We report results from resistivity measurements of BaNi{sub 2}As{sub 2} up to 27.4 kbar of pressure. We find the structural transition at 130 K is broadened slightly with increasing pressure. There is also minimal influence on the superconducting transition, where the resistive onset increases from 2 to 3 K, but the temperature at which zero resistance is obtained is unchanged up to 27.4 kbar. This behavior is in contrast to that observed in the Fe-based systems as well as in LaNiPO and LaNiAsO.

  7. Experimental thermodynamics experimental thermodynamics of non-reacting fluids

    CERN Document Server

    Neindre, B Le

    2013-01-01

    Experimental Thermodynamics, Volume II: Experimental Thermodynamics of Non-reacting Fluids focuses on experimental methods and procedures in the study of thermophysical properties of fluids. The selection first offers information on methods used in measuring thermodynamic properties and tests, including physical quantities and symbols for physical quantities, thermodynamic definitions, and definition of activities and related quantities. The text also describes reference materials for thermometric fixed points, temperature measurement under pressures, and pressure measurements. The publicatio

  8. Thermodynamic properties and equation of state of liquid di-isodecyl phthalate at temperature between (273 and 423) K and at pressures up to 140 MPa

    Energy Technology Data Exchange (ETDEWEB)

    Peleties, F. [Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ (United Kingdom); Segovia, J.J. [Grupo de Termodinamica y Calibracion (TERMOCAL), Dpto. Ingenieria Energetica y Fluidomecanica, E.T.S. de Ingenieros Industriales, Universidad de Valladolid, E-47011 Valladolid (Spain); Trusler, J.P.M., E-mail: m.trusler@imperial.ac.u [Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ (United Kingdom); Vega-Maza, D. [Grupo de Termodinamica y Calibracion (TERMOCAL), Dpto. Ingenieria Energetica y Fluidomecanica, E.T.S. de Ingenieros Industriales, Universidad de Valladolid, E-47011 Valladolid (Spain)

    2010-05-15

    We report measurements of the thermodynamic properties of liquid di-isodecyl phthalate (DIDP) and an equation of state determined therefrom. The speed of sound in DIDP was measured at temperatures between (293.15 and 413.15) K and a pressures between (0.1 and 140) MPa with a relative uncertainty of 0.1%. In addition, the isobaric specific heat capacity was measured at temperatures between (293.15 and 423.15) K at a pressure of 0.1 MPa with a relative uncertainty of 1%, and the density was measured at temperatures between (273.15 and 413.15) K at a pressure of 0.1 MPa with a relative uncertainty of 0.015%. The thermodynamic properties of DIDP were obtained from the measured speeds of sound by thermodynamic integration starting from the initial values of density and isobaric specific heat capacity obtained experimentally. The results have been represented by a new equation of state containing nine parameters with an uncertainty in density not worse than 0.025%. Comparisons with literature data are made.

  9. Thermodynamic properties and equation of state of liquid di-isodecyl phthalate at temperature between (273 and 423) K and at pressures up to 140 MPa

    International Nuclear Information System (INIS)

    Peleties, F.; Segovia, J.J.; Trusler, J.P.M.; Vega-Maza, D.

    2010-01-01

    We report measurements of the thermodynamic properties of liquid di-isodecyl phthalate (DIDP) and an equation of state determined therefrom. The speed of sound in DIDP was measured at temperatures between (293.15 and 413.15) K and a pressures between (0.1 and 140) MPa with a relative uncertainty of 0.1%. In addition, the isobaric specific heat capacity was measured at temperatures between (293.15 and 423.15) K at a pressure of 0.1 MPa with a relative uncertainty of 1%, and the density was measured at temperatures between (273.15 and 413.15) K at a pressure of 0.1 MPa with a relative uncertainty of 0.015%. The thermodynamic properties of DIDP were obtained from the measured speeds of sound by thermodynamic integration starting from the initial values of density and isobaric specific heat capacity obtained experimentally. The results have been represented by a new equation of state containing nine parameters with an uncertainty in density not worse than 0.025%. Comparisons with literature data are made.

  10. Development of a new pressure dependent threshold superheated drop detector for neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Rezaeian, Peiman [Radiation Applications Research School, Nuclear Science and Technology Research Institute, AEOI, PO Box 11365-3486, Tehran (Iran, Islamic Republic of); Raisali, Gholamreza, E-mail: graisali@aeoi.org.ir [Radiation Applications Research School, Nuclear Science and Technology Research Institute, AEOI, PO Box 11365-3486, Tehran (Iran, Islamic Republic of); Akhavan, Azam [Radiation Applications Research School, Nuclear Science and Technology Research Institute, AEOI, PO Box 11365-3486, Tehran (Iran, Islamic Republic of); Ghods, Hossein [Physics and Accelerators Research School, Nuclear Science and Technology Research Institute, AEOI, PO Box 11365-3486, Tehran (Iran, Islamic Republic of); Hajizadeh, Bardia [Radiation Protection Division, AEOI, PO Box 14155-1339, Tehran (Iran, Islamic Republic of)

    2015-03-11

    In this paper, a set of superheated drop detectors operated at different pressures is developed and fabricated by adding an appropriate amount of Freon-12 liquid on the free surface of the detector. The fabricated detectors have been used for determination of the threshold pressure for 2.89 MeV neutrons of a neutron generator in order to estimate the thermodynamic efficiency. Finally, knowing the thermodynamic efficiency of the detector and in a similar manner, the threshold pressure for {sup 241}Am–Be neutrons is determined and accordingly, the maximum neutron energy of the source spectrum is estimated. The maximum neutron energy of the {sup 241}Am–Be is estimated as 10.97±2.11 MeV. The agreement between this measured maximum energy and the reported value of the {sup 241}Am–Be neutron source shows that the method developed to apply pressure on the superheated drop detectors can be used to control the energy threshold of these detectors.

  11. Development of a new pressure dependent threshold superheated drop detector for neutrons

    International Nuclear Information System (INIS)

    Rezaeian, Peiman; Raisali, Gholamreza; Akhavan, Azam; Ghods, Hossein; Hajizadeh, Bardia

    2015-01-01

    In this paper, a set of superheated drop detectors operated at different pressures is developed and fabricated by adding an appropriate amount of Freon-12 liquid on the free surface of the detector. The fabricated detectors have been used for determination of the threshold pressure for 2.89 MeV neutrons of a neutron generator in order to estimate the thermodynamic efficiency. Finally, knowing the thermodynamic efficiency of the detector and in a similar manner, the threshold pressure for 241 Am–Be neutrons is determined and accordingly, the maximum neutron energy of the source spectrum is estimated. The maximum neutron energy of the 241 Am–Be is estimated as 10.97±2.11 MeV. The agreement between this measured maximum energy and the reported value of the 241 Am–Be neutron source shows that the method developed to apply pressure on the superheated drop detectors can be used to control the energy threshold of these detectors

  12. Coverage-dependent adsorption thermodynamics of oxygen on ZnO(0001)

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ming; Seebauer, Edmund G., E-mail: eseebaue@illinois.edu

    2017-03-01

    Highlights: • Adsorption enthalpy and entropy of oxygen on Zn-term ZnO(0001) were measured by photoreflectance. • These parameters are large in magnitude and vary nonmonotonically with coverage. • Many kinds of sites, chemical species and reconstructions contribute to this behavior. • Entropic and enthalpic contributions to the free energy are comparable near room temperature. - Abstract: The equilibrium behavior of oxygen adsorbed on metal oxide surfaces such as ZnO(0001) often affects their behavior in applications such as gas sensing. The present work attempts to bridge this distinct gap to applications from an alternate perspective by employing the optical technique of photoreflectance (PR) to measure the enthalpy ΔH{sub ads} and entropy ΔS{sub ads} of oxygen adsorption as a function of coverage on Zn-terminated ZnO(0001). The large and strongly coverage-dependent parameters, stemming from a multiplicity of sites, chemical species and reconstructions, lead to a nonmonotonic coverage variation in both ΔH{sub ads} and ΔS{sub ads}. The entropic contribution to the free energy is comparable to the enthalpic contribution even near room temperature, so that temperature effects on oxygen adsorption may be uncommonly large.

  13. Spectrally resolved pressure dependence measurements of air fluorescence emission with AIRFLY

    International Nuclear Information System (INIS)

    Ave, M.; Bohacova, M.; Buonomo, B.; Busca, N.; Cazon, L.; Chemerisov, S.D.; Conde, M.E.; Crowell, R.A.; Di Carlo, P.; Di Giulio, C.; Doubrava, M.; Esposito, A.; Facal, P.; Franchini, F.J.; Hoerandel, J.; Hrabovsky, M.; Iarlori, M.; Kasprzyk, T.E.; Keilhauer, B.; Klages, H.

    2008-01-01

    The knowledge of the fluorescence emission as a function of atmospheric parameters is essential for the detection of extensive air showers with the fluorescence technique. In this paper, we summarize AIRFLY published measurements of the pressure dependence of the fluorescence yield. The spectral distribution of the fluorescent light between 280 and 429 nm has been measured with high resolution. Relative intensities of 34 spectral lines have been determined. The pressure dependence of 25 lines was measured in terms of quenching reference pressures p λ ' in air. This set of AIRFLY measurements yields the most comprehensive parametrization of the pressure dependence of the fluorescent spectrum.

  14. Dependence of steam generator vibrations on feedwater pressure

    International Nuclear Information System (INIS)

    Sadilek, J.

    1989-01-01

    Vibration sensors are attached to the bottom of the steam generator jacket between the input and output primary circuit collectors. The effective vibration value is recorded daily. Several times higher vibrations were observed at irregular intervals; their causes were sought, and the relation between the steam generator vibrations measured at the bottom of its vessel and the feedwater pressure was established. The source of the vibrations was found to be in the feedwater tract of the steam generator. The feedwater tract is described and its hydraulic characteristics are given. Vibrations were measured on the S02 valve. It is concluded that vibrations can be eliminated by reducing the water pressure before the control valves and by replacing the control valves with ones with more suitable control characteristics. (E.J.). 3 figs., 1 tab., 3 refs

  15. Vibration sensory thresholds depend on pressure of applied stimulus.

    Science.gov (United States)

    Lowenthal, L M; Hockaday, T D

    1987-01-01

    Vibration sensory thresholds (VSTs) were estimated in 40 healthy subjects and 8 with diabetic peripheral neuropathy. A vibrameter and a biothesiometer were used at four sites and at differing pressures. In normal subjects, with the vibrameter at 200 g, mean VST +/- SE for all sites was 1.87 micron +/- 0.22 and at 400 g dropped to 1.08 micron +/- 0.15 (P less than .0001). In 20 of these subjects with a biothesiometer at 200 and 400 g, mean VST fell from 12.8 +/- 1.5 to 11.1 +/- 1.1 (arbitrary units) (P = .01) when the greater pressure was applied. In the 8 subjects with peripheral neuropathy, with the vibrameter at 200 and 400 g, respectively, mean VST fell from 70.7 +/- 26 to 7.2 +/- 1.8. VST in these subjects was estimated again after 1 mo and showed strong correlations with the previous values. Biothesiometer results correlated with vibrameter results at all sites. Thus, VST decreases as the pressure of the applied stimulus is increased and this effect appears to be more marked in peripheral neuropathy. This has important consequences in monitoring this condition.

  16. Lattice stabilities, mechanical and thermodynamic properties of Al3Tm and Al3Lu intermetallics under high pressure from first-principles calculations

    Science.gov (United States)

    Xu-Dong, Zhang; Wei, Jiang

    2016-02-01

    The effects of high pressure on lattice stability, mechanical and thermodynamic properties of L12 structure Al3Tm and Al3Lu are studied by first-principles calculations within the VASP code. The phonon dispersion curves and density of phonon states are calculated by using the PHONONPY code. Our results agree well with the available experimental and theoretical values. The vibrational properties indicate that Al3Tm and Al3Lu keep their dynamical stabilities in L12 structure up to 100 GPa. The elastic properties and Debye temperatures for Al3Tm and Al3Lu increase with the increase of pressure. The mechanical anisotropic properties are discussed by using anisotropic indices AG, AU, AZ, and the three-dimensional (3D) curved surface of Young’s modulus. The calculated results show that Al3Tm and Al3Lu are both isotropic at 0 GPa and anisotropic under high pressure. In the present work, the sound velocities in different directions for Al3Tm and Al3Lu are also predicted under high pressure. We also calculate the thermodynamic properties and provide the relationships between thermal parameters and temperature/pressure. These results can provide theoretical support for further experimental work and industrial applications. Project supported by the Scientific Technology Plan of the Educational Department of Liaoning Province and Liaoning Innovative Research Team in University, China (Grant No. LT2014004) and the Program for the Young Teacher Cultivation Fund of Shenyang University of Technology, China (Grant No. 005612).

  17. Order and chaos in the one-dimensional ϕ4 model: N-dependence and the Second Law of Thermodynamics

    Science.gov (United States)

    Hoover, William Graham; Aoki, Kenichiro

    2017-08-01

    We revisit the equilibrium one-dimensional ϕ4 model from the dynamical systems point of view. We find an infinite number of periodic orbits which are computationally stable. At the same time some of the orbits are found to exhibit positive Lyapunov exponents! The periodic orbits confine every particle in a periodic chain to trace out either the same or a mirror-image trajectory in its two-dimensional phase space. These ;computationally stable; sets of pairs of single-particle orbits are either symmetric or antisymmetric to the very last computational bit. In such a periodic chain the odd-numbered and even-numbered particles' coordinates and momenta are either identical or differ only in sign. ;Positive Lyapunov exponents; can and do result if an infinitesimal perturbation breaking a perfect two-dimensional antisymmetry is introduced so that the motion expands into a four-dimensional phase space. In that extended space a positive exponent results. We formulate a standard initial condition for the investigation of the microcanonical chaotic number dependence of the model. We speculate on the uniqueness of the model's chaotic sea and on the connection of such collections of deterministic and time-reversible states to the Second Law of Thermodynamics.

  18. Thermodynamically efficient solar concentrators

    Science.gov (United States)

    Winston, Roland

    2012-10-01

    Non-imaging Optics is the theory of thermodynamically efficient optics and as such depends more on thermodynamics than on optics. Hence in this paper a condition for the "best" design is proposed based on purely thermodynamic arguments, which we believe has profound consequences for design of thermal and even photovoltaic systems. This new way of looking at the problem of efficient concentration depends on probabilities, the ingredients of entropy and information theory while "optics" in the conventional sense recedes into the background.

  19. First principles and Debye model study of the thermodynamic, electronic and optical properties of MgO under high-temperature and pressure

    Science.gov (United States)

    Miao, Yurun; Li, Huayang; Wang, Hongjuan; He, Kaihua; Wang, Qingbo

    2018-02-01

    First principles and quasi-harmonic Debye model have been used to study the thermodynamic properties, enthalpies, electronic and optical properties of MgO up to the core-mantle boundary (CMB) condition (137 GPa and 3700 K). Thermodynamic properties calculation includes thermal expansion coefficient and capacity, which have been studied up to the CMB pressure (137 GPa) and temperature (3700 K) by the Debye model with generalized gradient approximation (GGA) and local-density approximation (LDA). First principles with hybrid functional method (PBE0) has been used to calculate the electronic and optical properties under pressure up to 137 GPa and 0 K. Our results show the Debye model with LDA and first principles with PBE0 can provide accurate thermodynamic properties, enthalpies, electronic and optical properties. Calculated enthalpies show that MgO keep NaCl (B1) structure up to 137 GPa. And MgO is a direct bandgap insulator with a 7.23 eV calculated bandgap. The bandgap increased with increasing pressure, which will induce a blue shift of optical properties. We also calculated the density of states (DOS) and discussed the relation between DOS and band, optical properties. Equations were used to fit the relations between pressure and bandgaps, absorption coefficient (α(ω)) of MgO. The equations can be used to evaluate pressure after careful calibration. Our calculations can not only be used to identify some geological processes, but also offer a reference to the applications of MgO in the future.

  20. Pressure-Dependent Friction on Granular Slopes Close to Avalanche

    Science.gov (United States)

    Crassous, Jérôme; Humeau, Antoine; Boury, Samuel; Casas, Jérôme

    2017-08-01

    We investigate the sliding of objects on an inclined granular surface close to the avalanche threshold. Our experiments show that the stability is driven by the surface deformations. Heavy objects generate footprintlike deformations which stabilize the objects on the slopes. Light objects do not disturb the sandy surfaces and are also stable. For intermediate weights, the deformations of the surface generate a sliding of the objects. The solid friction coefficient does not follow the Amontons-Coulomb laws, but is found minimal for a characteristic pressure. Applications to the locomotion of devices and animals on sandy slopes as a function of their mass are proposed.

  1. Pressure-Dependent Friction on Granular Slopes Close to Avalanche.

    Science.gov (United States)

    Crassous, Jérôme; Humeau, Antoine; Boury, Samuel; Casas, Jérôme

    2017-08-04

    We investigate the sliding of objects on an inclined granular surface close to the avalanche threshold. Our experiments show that the stability is driven by the surface deformations. Heavy objects generate footprintlike deformations which stabilize the objects on the slopes. Light objects do not disturb the sandy surfaces and are also stable. For intermediate weights, the deformations of the surface generate a sliding of the objects. The solid friction coefficient does not follow the Amontons-Coulomb laws, but is found minimal for a characteristic pressure. Applications to the locomotion of devices and animals on sandy slopes as a function of their mass are proposed.

  2. The dependence of lipid monolayer lipolysis on surface pressure.

    OpenAIRE

    Hall, D G

    1992-01-01

    Brönsted-Bjerrum theory [Brönsted (1922) Z. Phys. Chem. 102, 169-207; (1925) Z. Phys. Chem. 115, 337-364; Bjerrum (1924) Z. Phys. Chem. 108, 82-100] as applied to reactions at interfaces is used to interpret published data on the lipolysis of dinonanoyl phosphatidylcholine monolayers by pancreatic phospholipase A2. Reasonable quantitative agreement between theoretical and experimental results occurs when the reported effects of surface pressure on the amount of adsorbed enzyme are used togeth...

  3. Statistical thermodynamics

    International Nuclear Information System (INIS)

    Hwang, Jeong Ui; Jang, Jong Jae; Jee, Jong Gi

    1987-01-01

    The contents of this book are thermodynamics on the law of thermodynamics, classical thermodynamics and molecule thermodynamics, basics of molecule thermodynamics, molecule and assembly partition function, molecule partition function, classical molecule partition function, thermodynamics function for ideal assembly in fixed system, thermodynamics function for ideal assembly in running system, Maxwell-Boltzmann's law of distribution, chemical equilibrium like calculation of equilibrium constant and theory of absolute reaction rate.

  4. Ambulatory blood pressure monitoring and microalbuminuria in normotensive subjects with insulin-dependent diabetes mellitus

    Directory of Open Access Journals (Sweden)

    Cohen Cesar Nissan

    2000-01-01

    Full Text Available OBJECTIVE: To assess the association between microalbuminuria with ambulatory blood pressure monitoring in normotensive individuals with insulin-dependent diabetes mellitus. METHODS: Thirty-seven patients underwent determination of the rate of urinary excretion of albumin through radioimmunoassay and ambulatory blood pressure monitoring. Their mean age was 26.5±6.7 years, and the mean duration of their disease was 8 (1-34 years. Microalbuminuria was defined as urinary excretion of albumin > or = 20 and 50% and diastolic pressure load > 30% during sleep was associated with microalbuminuria (p=0.008. The pressure drop during sleep did not differ between the groups. CONCLUSION: Microalbuminuric normotensive insulin-dependent diabetic patients show greater mean pressure value and pressure load during ambulatory blood pressure monitoring, and these variables correlate with urinary excretion of albumin.

  5. Neutron scattering investigations of the lipid bilayer structure pressure dependence

    Directory of Open Access Journals (Sweden)

    D. V. Soloviov

    2012-03-01

    Full Text Available Lipid bilayer structure investigation results obtained with small angle neutron scattering method at the Joint Institute for Nuclear Research IBR-2M nuclear reactor (Dubna, Russia are presented. Experiment has been per-formed with small angle neutron scattering spectrometer YuMO, upgraded with the apparatus for performing P-V-T measurements on the substance under investigation. D2O-1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC liquid system, presenting the model of natural live membrane, has been taken as the sample for investiga-tions. The lipid bilayer spatial period was measured in experiment along with isothermal compressibility simulta-neously at different pressures. It has been shown, that the bilayer structural transition from ripple (wavelike gel-phase phase to liquid-crystal phase is accompanied with anomalous rise of isothermal compressibility, indicat-ing occurrence of the phase transition.

  6. Neutron scattering investigations of the lipid bilayer structure pressure dependence

    International Nuclear Information System (INIS)

    Solovjov, D.V.; Gordelyij, V.Yi.; Gorshkova, Yu.Je.; Yivan'kov, O.Yi.; Koval'ov, Yu.S.; Kuklyin, A.Yi.; Solovjov, D.V.; Bulavyin, L.A.; Yivan'kov, O.Yi.; Nyikolajenko, T.Yu.; Kuklyin, A.Yi.; Gordelyij, V.Yi.; Gordelyij, V.Yi.

    2012-01-01

    Lipid bilayer structure investigation results obtained with small angle neutron scattering method at the Joint Institute for Nuclear Research IBR-2M nuclear reactor (Dubna, Russia) are presented. Experiment has been performed with small angle neutron scattering spectrometer YuMO, upgraded with the apparatus for performing PV-T measurements on the substance under investigation. D 2 O-1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) liquid system, presenting the model of natural live membrane, has been taken as the sample for investigations. The lipid bilayer spatial period was measured in experiment along with isothermal compressibility simultaneously at different pressures. It has been shown, that the bilayer structural transition from ripple (wavelike gel-phase) phase to liquid-crystal phase is accompanied with anomalous rise of isothermal compressibility, indicating occurrence of the phase transition.

  7. The dependence of activity coefficient on intensive thermodynamic parameters in a liquid Fe-N-V alloy

    Energy Technology Data Exchange (ETDEWEB)

    Hutny, A.; Siwka, J. [Faculty of Materials Processing Technology and Applied Physics, Technical Univ. of Czestochowa (Poland)

    2003-07-01

    The article presents the methodology and results of experimental studies on the solubility of nitrogen in liquid Fe-V alloys. Tests were carried out using the levitation metal melting technique. Liquid alloys of Fe-V ([%V]{sub wt.%} 1.5; 2.5; 4,0; 5.8; 7.8; 12.2; 45%) were saturated with nitrogen at temperatures of 2073, 2173, 2273 K. The partial pressure of nitrogen was varied in the range 0.001-2.5 MPa. The experiment involved melting a 1 g specimen in an electromagnetic field generated by a levitation coil, filling the reaction chamber with nitrogen up to the required pressure and heating the specimen up to a preset temperature. High nitrogen concentrations were obtained in the samples due to the formation of high nitrogen partial pressures in the gaseous phase in the reaction chamber. In such conditions, all interactions of nitrogen in the alloy tested could be disclosed, namely: nitrogen-vanadium, nitrogen-nitrogen, and nitrogen-nitrogen-vanadium interactions. The results of the tests showed a nonlinear dependence of the activity coefficient, f{sub N}, not only on vanadium content in the alloy, but also on nitrogen content in it. Using the experimental data and the findings of the previous study on the liquid Fe-N alloy, temperature relationships of inter- and self-reaction parameters have been determined. (orig.)

  8. Rational extended thermodynamics

    CERN Document Server

    Müller, Ingo

    1998-01-01

    Ordinary thermodynamics provides reliable results when the thermodynamic fields are smooth, in the sense that there are no steep gradients and no rapid changes. In fluids and gases this is the domain of the equations of Navier-Stokes and Fourier. Extended thermodynamics becomes relevant for rapidly varying and strongly inhomogeneous processes. Thus the propagation of high­ frequency waves, and the shape of shock waves, and the regression of small-scale fluctuation are governed by extended thermodynamics. The field equations of ordinary thermodynamics are parabolic while extended thermodynamics is governed by hyperbolic systems. The main ingredients of extended thermodynamics are • field equations of balance type, • constitutive quantities depending on the present local state and • entropy as a concave function of the state variables. This set of assumptions leads to first order quasi-linear symmetric hyperbolic systems of field equations; it guarantees the well-posedness of initial value problems and f...

  9. Sequence dependent structure and thermodynamics of DNA oligonucleotides and polynucleotides: uv melting and NMR (nuclear magnetic resonance) studies

    Energy Technology Data Exchange (ETDEWEB)

    Aboul-ela, F.M.

    1987-12-01

    Thermodynamic parameters for double strand formation have been measured for the twenty-five DNA double helices made by mixing deoxyoligonucleotides of the sequence dCA/sub 3/XA/sub 3/G with the complement dCT/sub 3/YT/sub 3/G. Each of the bases A, C, G, T, and I (I = hypoxanthine) have been substituted at the positions labeled X and Y. The results are analyzed in terms of nearest neighbors. At higher temperatures the sequences containing a G)centerreverse arrowdot)C base pair become more stable than those containing only A)centerreverse arrowdot)T. All molecules containing mismatcher are destabilized with respect to those with only Watson-Crick pairing, but there is a wide range of destabilization. Large neighboring base effects upon stability were observed. For example, when (X, Y) = (I, A), the duplex is eightfold more stable than when (X, Y) = (A, I). Independent of sequence effects the order of stabilities is: I)centerreverse arrowdot)C )succ) I)centerreverse arrowdot) A)succ) I)centerreverse arrowdot)T approx. I)centerreverse arrowdot)G. All of these results are discussed within the context of models for sequence dependent DNA secondary structure, replication fidelity and mechanisms of mismatch repair, and implications for probe design. The duplex deoxyoligonucleotide d(GGATGGGAG))centerreverse arrowdot)d(CTCCCATCC) is a portion of the gene recognition sequence of the protein transcription factor IIIA. The crystal structure of this oligonucleotide was shown to be A-form The present study employs Nuclear Magnetic Resonance, optical, chemical and enzymatic techniques to investigate the solution structure of this DNA 9-mer. (157 refs., 19 figs., 10 tabs.

  10. Sequence dependent structure and thermodynamics of DNA oligonucleotides and polynucleotides: uv melting and NMR (nuclear magnetic resonance) studies

    International Nuclear Information System (INIS)

    Aboul-ela, F.M.

    1987-12-01

    Thermodynamic parameters for double strand formation have been measured for the twenty-five DNA double helices made by mixing deoxyoligonucleotides of the sequence dCA 3 XA 3 G with the complement dCT 3 YT 3 G. Each of the bases A, C, G, T, and I (I = hypoxanthine) have been substituted at the positions labeled X and Y. The results are analyzed in terms of nearest neighbors. At higher temperatures the sequences containing a G/center dot/C base pair become more stable than those containing only A/center dot/T. All molecules containing mismatcher are destabilized with respect to those with only Watson-Crick pairing, but there is a wide range of destabilization. Large neighboring base effects upon stability were observed. For example, when (X, Y) = (I, A), the duplex is eightfold more stable than when (X, Y) = (A, I). Independent of sequence effects the order of stabilities is: I/center dot/C /succ/ I/center dot/ A/succ/ I/center dot/T ∼ I/center dot/G. All of these results are discussed within the context of models for sequence dependent DNA secondary structure, replication fidelity and mechanisms of mismatch repair, and implications for probe design. The duplex deoxyoligonucleotide d(GGATGGGAG)/center dot/d(CTCCCATCC) is a portion of the gene recognition sequence of the protein transcription factor IIIA. The crystal structure of this oligonucleotide was shown to be A-form The present study employs Nuclear Magnetic Resonance, optical, chemical and enzymatic techniques to investigate the solution structure of this DNA 9-mer. (157 refs., 19 figs., 10 tabs.)

  11. Theoretical study of the elastic and thermodynamic properties of Pt_{3}Al with the L1_{2} structure under high pressure

    Directory of Open Access Journals (Sweden)

    N. Wei

    2015-12-01

    Full Text Available In this work, the elastic and thermodynamic properties of Pt_{3}Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at zero pressure are in good agreement with the available theoretical and experimental values. Under high pressure, all the elastic constants meet the corresponding mechanical stability criteria, meaning that Pt_{3}Al possesses mechanical stability. In addition, the elastic constants and elastic modulus increase linearly with the applied pressure. According to the Poisson's ratio ν and elastic modulus ratio (B/G, Pt_{3}Al alloy is found to be ductile, and higher pressure can significantly enhance the ductility. Those indicate that the elastic properties of Pt_{3}Al will be improved under high pressure. Through the quasi-harmonic Debye model, we first successfully report the variations of the Debye temperature Θ_{D}, specific heats C_{P}, thermal expansion coefficient α, and Grüneisen parameter γ under pressure range from 0 to 100 GPa and temperature range from 0 to 1000 K.

  12. Thermodynamics of geothermal fluids

    Energy Technology Data Exchange (ETDEWEB)

    Rogers, P.S.Z.

    1981-03-01

    A model to predict the thermodynamic properties of geothermal brines, based on a minimum amount of experimental data on a few key systems, is tested. Volumetric properties of aqueous sodium chloride, taken from the literature, are represented by a parametric equation over the range 0 to 300{sup 0}C and 1 bar to 1 kbar. Density measurements at 20 bar needed to complete the volumetric description also are presented. The pressure dependence of activity and thermal properties, derived from the volumetric equation, can be used to complete an equation of state for sodium chloride solutions. A flow calorimeter, used to obtain heat capacity data at high temperatures and pressures, is described. Heat capacity measurements, from 30 to 200{sup 0}C and 1 bar to 200 bar, are used to derive values for the activity coefficient and other thermodynamic properties of sodium sulfate solutions as a function of temperature. Literature data on the solubility of gypsum in mixed electrolyte solutions have been used to evaluate model parameters for calculating gypsum solubility in seawater and natural brines. Predictions of strontium and barium sulfate solubility in seawater also are given.

  13. Non stoichiometry in U3O(8±x), its temperature and oxygen pressure dependence

    International Nuclear Information System (INIS)

    Rodriguez De Sastre, M.S.; Philippot, J.; Moreau, C.

    1967-01-01

    The deviation from stoichiometry in uranium oxide U 3 O 8 obtained by oxidation of UO 2 , has been studied with respect to its dependence on temperature and oxygen pressure. It is shown that the ratio r = O/U increases with oxygen pressure up to 200 mm Hg at any temperature. At higher pressures, this ratio tends toward a limit which decreases with increasing temperatures. The curve r = f(P) suggest a chemisorption phenomenon as the reaction limiting mechanism. (authors) [fr

  14. Pressure dependent isotopic fractionation in the photolysis of formaldehyde-d2

    DEFF Research Database (Denmark)

    Nilsson, E.J.K.; Schmidt, Johan Albrecht; Johnson, Matthew Stanley

    2014-01-01

    role in the observed pressure dependent photolytic fractionation of deuterium. The model shows that part of the fractionation is a result of competition between the isotopologue dependent rates of unimolecular dissociation and collisional relaxation. We suggest that the remaining fractionation is due......The isotope effects in formaldehyde photolysis are the key link between the δD of methane emissions and the δD of atmospheric in situ hydrogen production. A few recent studies have suggested that a pressure dependence in the isotopic fractionation can partly explain enrichment of deuterium...... with altitude in the atmosphere. The mechanism and the extent of this pressure dependency is, however, not adequately described. In the present work D2CO and H2CO were photolyzed in a static reaction chamber at bath gas pressures of 50, 200, 400, 600 and 1000 mbar; these experiments compliment and extend our...

  15. Pressure dependent deuterium fractionation in the formation of molecular hydrogen in formaldehyde photolysis

    DEFF Research Database (Denmark)

    Nilsson, Elna Johanna Kristina; Andersen, Vibeke Friis; Skov, Henrik

    2009-01-01

    The pressure dependence of the relative photolysis rates of HCHO and HCDO has been investigated using a new photochemical reactor at the University of Copenhagen. The relative photolysis rate of HCHO vs. HCDO under UVA lamp irradiation was mea- 5 sured at total pressures of 50, 200, 400, 600...

  16. Pressure dependence of glass transition in As2Te3 glass.

    Science.gov (United States)

    Ramesh, K

    2014-07-24

    Amorphous solids prepared from their melt state exhibit glass transition phenomenon upon heating. Viscosity, specific heat, and thermal expansion coefficient of the amorphous solids show rapid changes at the glass transition temperature (Tg). Generally, application of high pressure increases the Tg and this increase (a positive dT(g)/dP) has been understood adequately with free volume and entropy models which are purely thermodynamic in origin. In this study, the electrical resistivity of semiconducting As(2)Te(3) glass at high pressures as a function of temperature has been measured in a Bridgman anvil apparatus. Electrical resistivity showed a pronounced change at Tg. The Tg estimated from the slope change in the resistivity-temperature plot shows a decreasing trend (negative dT(g)/dP). The dT(g)/dP was found to be -2.36 °C/kbar for a linear fit and -2.99 °C/kbar for a polynomial fit in the pressure range 1 bar to 9 kbar. Chalcogenide glasses like Se, As(2)Se(3), and As(30)Se(30)Te(40) show a positive dT(g)/dP which is very well understood in terms of the thermodynamic models. The negative dT(g)/dP (which is generally uncommon in liquids) observed for As(2)Te(3) glass is against the predictions of the thermodynamic models. The Adam-Gibbs model of viscosity suggests a direct relationship between the isothermal pressure derivative of viscosity and the relaxational expansion coefficient. When the sign of the thermal expansion coefficient is negative, dT(g)/dP = Δk/Δα will be less than zero, which can result in a negative dT(g)/dP. In general, chalcogenides rich in tellurium show a negative thermal expansion coefficient (NTE) in the supercooled and stable liquid states. Hence, the negative dT(g)/dP observed in this study can be understood on the basis of the Adams-Gibbs model. An electronic model proposed by deNeufville and Rockstad finds a linear relation between Tg and the optical band gap (Eg) for covalent semiconducting glasses when they are grouped

  17. Black Holes and Thermodynamics

    OpenAIRE

    Wald, Robert M.

    1997-01-01

    We review the remarkable relationship between the laws of black hole mechanics and the ordinary laws of thermodynamics. It is emphasized that - in analogy with the laws of thermodynamics - the validity the laws of black hole mechanics does not appear to depend upon the details of the underlying dynamical theory (i.e., upon the particular field equations of general relativity). It also is emphasized that a number of unresolved issues arise in ``ordinary thermodynamics'' in the context of gener...

  18. Interstitial pressure dependence of the thermal conductivity of some rare earth oxide powders

    International Nuclear Information System (INIS)

    Pradeep, P.

    1997-01-01

    Thermal transport properties of powdered materials depend upon interstitial gas pressure. The present study reports the experimental results for the effective thermal conductivity of three rare earth oxide powders viz. yttrium oxide, samarium oxide, and gadolinium oxide, at various interstitial pressures by using transient plane source (TPS) method. A theoretical model is also proposed for the interpretation of the variation of the effective thermal conductivity with interstitial gas pressure. Its validity is found to be good in low pressure range of 45 mm Hg to normal pressure when compared with the experimental results. Also an attempt has been made to calculate the variation of thermal conductivity with interstitial pressure in the high pressure range up to 2 kbar using the proposed model. (author)

  19. Solvation thermodynamics

    CERN Document Server

    Ben-Naim, Arieh

    1987-01-01

    This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen­ tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther­ modynamics alone. However, solvation is inherently a molecular pro­ cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 b...

  20. The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn{sub 2}RuGe inverse Heusler alloy

    Energy Technology Data Exchange (ETDEWEB)

    Song, Ting, E-mail: songting_lzjtu@163.com [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050 (China); College of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Sun, Xiao-Wei [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Tian, Jun-Hong [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China); Wei, Xiao-Ping; Wan, Gui-Xin [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Ma, Qin, E-mail: maqin_lut@yeah.net [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050 (China); College of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China)

    2017-04-15

    In the frame of density functional theory, first-principles calculations based on generalized gradient approximation and quasi-harmonic Debye approximation model in which the phononic effects are taken into account have been carried out to investigate the structural, electronic, magnetic, and thermodynamic properties of full-Heusler alloy Mn{sub 2}RuGe in CuHg{sub 2}Ti-type structure in the pressure range of 0–50 GPa. Present calculations predict that Mn{sub 2}RuGe is a ferrimagnet with an optimized lattice parameter of 5.854 Å. The calculated total magnetic moment of 2.01 μ{sub B} per formula unit is very close to integer value and agree well with the Slater-Pauling rule, where the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.66 μ{sub B} and −0.90 μ{sub B}, respectively. In the study of the energy band structures and density of states, Mn{sub 2}RuGe exhibits half-metallicity with an indirect gap of 0.235 eV in the spin-down channels, and the shifting of bands towards higher energies in spin-down channel under high pressure. Meanwhile, the high-pressure thermodynamic properties of Mn{sub 2}RuGe, such as the pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, Debye temperature, and Grüneisen parameter are evaluated systematically in the temperature range of 0–900 K. This set of data is considered as the useful information to understand the high-pressure and high-temperature properties for the Mn{sub 2}RuZ-type Heusler alloy family.

  1. Pressure Dependence of the Radial Breathing Mode of Carbon Nanotubes: The Effect of Fluid Adsorption

    Science.gov (United States)

    Longhurst, M. J.; Quirke, N.

    2007-04-01

    The pressure dependence of shifts in the vibrational modes of individual carbon nanotubes is strongly affected by the nature of the pressure transmitting medium as a result of adsorption at the nanotube surface. The adsorbate is treated as an elastic shell which couples with the radial breathing mode (RBM) of the nanotube via van der Waal interactions. Using analytical methods as well as molecular simulation, we observe a low frequency breathing mode for the adsorbed fluid at ˜50cm-1, as well as diameter dependent upshifts in the RBM frequency with pressure, suggesting metallic nanotubes may wet more than semiconducting ones.

  2. Pressure-dependent shallow donor binding energy in InGaN/GaN square QWWs

    International Nuclear Information System (INIS)

    Ghazi, Haddou El; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    Using a variational approach, we perform a theoretical study of hydrostatic pressure effect on the ground-state of axial hydrogenic shallow-donor impurity binding energy in InGaN/GaN square quantum well wire (SQWWs) as a function of the side length within the effective-mass scheme and finite potential barrier. The pressure dependence of wire length, effective mass, dielectric constant and potential barrier are taken into account. Numerical results show that: (i) the binding energy is strongly affected by the wire length and the external applied pressure and (ii) its maximum moves to the narrow wire in particular for height pressure.

  3. Dependency of blood pressure upon cardiac filling in patients with severe postural hypotension

    DEFF Research Database (Denmark)

    Mehlsen, J; Haedersdal, C; Stokholm, K H

    1994-01-01

    by vasoconstriction. The reduction in cardiac output resulted from reductions in left ventricular end-diastolic volumes with unchanged left ventricular ejection fractions and only moderate increments in heart rate. The study was demonstrated that blood pressure is strongly dependent upon cardiac filling in severe......Autonomic denervation of the vascular bed results theoretically in a stronger dependency of blood pressure upon intravascular volume, and the study described aimed at an investigation of the relation between cardiac filling and arterial blood pressure in patients with severe postural hypotension....... Seven patients were studied during head-up tilt at three different tilt angles using intra-arterial blood pressure recordings and estimates of left ventricular volumes by radioisotope ventriculography. Blood pressure fell dramatically during head-up tilt due to reductions in cardiac output unopposed...

  4. Dependency of blood pressure upon cardiac filling in patients with severe postural hypotension

    DEFF Research Database (Denmark)

    Mehlsen, J; Haedersdal, C; Stokholm, K H

    1994-01-01

    Autonomic denervation of the vascular bed results theoretically in a stronger dependency of blood pressure upon intravascular volume, and the study described aimed at an investigation of the relation between cardiac filling and arterial blood pressure in patients with severe postural hypotension....... Seven patients were studied during head-up tilt at three different tilt angles using intra-arterial blood pressure recordings and estimates of left ventricular volumes by radioisotope ventriculography. Blood pressure fell dramatically during head-up tilt due to reductions in cardiac output unopposed...... by vasoconstriction. The reduction in cardiac output resulted from reductions in left ventricular end-diastolic volumes with unchanged left ventricular ejection fractions and only moderate increments in heart rate. The study was demonstrated that blood pressure is strongly dependent upon cardiac filling in severe...

  5. Pressure-Dependent Electronic and Transport Properties of Bulk Platinum Oxide by Density Functional Theory

    Science.gov (United States)

    Kansara, Shivam; Gupta, Sanjeev K.; Sonvane, Yogesh; Nekrasov, Kirill A.; Kichigina, Natalia V.

    2018-02-01

    The structural, electronic, and vibrational properties of bulk platinum oxide (PtO) at compressive pressures in the interval from 0 GPa to 35 GPa are investigated using the density functional theory. The calculated electronic band structure of PtO shows poor metallicity at very low density of states on the Fermi level. However, the hybrid pseudopotential calculation yielded 0.78 eV and 1.30 eV direct band and indirect gap, respectively. Importantly, our results predict that PtO has a direct band gap within the framework of HSE06, and it prefers equally zero magnetic order at different pressures. In the Raman spectra, peaks are slightly shifted towards higher frequency with the decrease in pressure. We have also calculated the thermoelectric properties, namely the electronic thermal conductivity and electrical conductivity, with respect to temperature and thermodynamic properties such as entropy, specific heat at constant volume, enthalpy and Gibbs free energy with respect to pressure. The result shows that PtO is a promising candidate for use as a catalyst, in sensors, as a photo-cathode in water electrolysis, for thermal decomposition of inorganic salt and fuel cells.

  6. Relationship between systemic hemodynamics and ambulatory blood pressure level are sex dependent.

    Science.gov (United States)

    Alfie, J; Waisman, G D; Galarza, C R; Magi, M I; Vasvari, F; Mayorga, L M; Cámera, M I

    1995-12-01

    Sex-related differences in systemic hemodynamics were analyzed by means of cardiac index and systemic vascular resistance according to the level of daytime ambulatory blood pressure. In addition, we assessed the relations between ambulatory blood pressure measurements and systemic hemodynamics in male and female patients. We prospectively included 52 women and 53 men referred to our unit for evaluation of arterial hypertension. Women and men were grouped according to the level of daytime mean arterial pressure: or = 110 mm Hg. Patients underwent noninvasive evaluation of resting hemodynamics (impedance cardiography) and 24-hour ambulatory blood pressure monitoring. Compared with women men with lower daytime blood pressure had a 12% higher systemic vascular resistance index (P = NS) and a 14% lower cardiac index (P < .02), whereas men with higher daytime blood pressure had a 25% higher vascular resistance (P < .003) and a 21% lower cardiac index (P < .0004). Furthermore, in men systemic vascular resistance correlated positively with both daytime and nighttime systolic and diastolic blood pressures, whereas cardiac index correlated negatively only with daytime diastolic blood pressure. In contrast, women did not exhibit any significant correlation between hemodynamic parameters and ambulatory blood pressure measurements. In conclusion, sex-related differences in systemic hemodynamics were more pronounced in the group with higher daytime hypertension. The relations between systemic hemodynamics and ambulatory blood pressure level depended on the sex of the patient. In men a progressive circulatory impairment underlies the increasing level of ambulatory blood pressure, but this was not observed in women.

  7. A simple formulation for thermodynamic properties of steam from 273 to 523 K, explicit in temperature and pressure

    Czech Academy of Sciences Publication Activity Database

    Pátek, Jaroslav; Klomfar, Jaroslav

    2009-01-01

    Roč. 32, č. 5 (2009), s. 1123-1125 ISSN 0140-7007 Institutional research plan: CEZ:AV0Z20760514 Keywords : absorption system * vapour * water * water-lithium bromide Subject RIV: BJ - Thermodynamics Impact factor: 1.537, year: 2009 http://apps.isiknowledge.com/summary.do?qid=1&product=UA&SID=T2f%407aA433c5aJl9C9C&search_mode=GeneralSearch

  8. Phase behaviour and thermodynamic modelling for the system (grape seed oil + carbon dioxide + ethanol) at high pressures

    International Nuclear Information System (INIS)

    Dalmolin, Irede; Rigo, Aline A.; Corazza, Marcos L.; Ndiaye, Papa M.; Meireles, M. Angela A.; Batista, Eduardo A.C.; Oliveira, J. Vladimir

    2014-01-01

    This short communication reports phase equilibrium data (cloud points), employing the synthetic static method, for the system {grape seed oil (GSO) + carbon dioxide (CO 2 ) + ethanol} up to T = 343.15 K and 22.53 MPa. Experimental results were modelled using the Peng-Robinson equation of state with the classical van der Waals quadratic mixing rule (PR-vdW2). It is shown that the thermodynamic model is able to represent satisfactorily the phase behaviour of the system investigated

  9. Basic Thermodynamics

    International Nuclear Information System (INIS)

    Duthil, P

    2014-01-01

    The goal of this paper is to present a general thermodynamic basis that is useable in the context of superconductivity and particle accelerators. The first part recalls the purpose of thermodynamics and summarizes its important concepts. Some applications, from cryogenics to magnetic systems, are covered. In the context of basic thermodynamics, only thermodynamic equilibrium is considered

  10. Basic Thermodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Duthil, P [Orsay, IPN (France)

    2014-07-01

    The goal of this paper is to present a general thermodynamic basis that is useable in the context of superconductivity and particle accelerators. The first part recalls the purpose of thermodynamics and summarizes its important concepts. Some applications, from cryogenics to magnetic systems, are covered. In the context of basic thermodynamics, only thermodynamic equilibrium is considered.

  11. High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4

    International Nuclear Information System (INIS)

    Gomis, O; Lavina, B; Rodríguez-Hernández, P; Muñoz, A; Errandonea, R; Errandonea, D; Bettinelli, M

    2017-01-01

    Zircon-type holmium phosphate (HoPO 4 ) and thulium phosphate (TmPO 4 ) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicate that the possible causes that make the zircon structure unstable are mechanical instabilities and the softening of a silent B 1u mode. (paper)

  12. New fundamental equations of thermodynamics for systems in chemical equilibrium at a specified partial pressure of a reactant and the standard transformed formation properties of reactants

    International Nuclear Information System (INIS)

    Alberty, R.A.; Oppenheim, I.

    1993-01-01

    When temperature, pressure, and the partial pressure of a reactant are fixed, the criterion of chemical equilibrium can be expressed in terms of the transformed Gibbs energy G' that is obtained by using a Legendre transform involving the chemical potential of the reactant that is fixed. For reactions of ideal gases, the most natural variables to use in the fundamental equation are T, P', and P B , where P' is the partial pressure of the reactants other than the one that is fixed and P B is the partial pressure of the reactant that is fixed. The fundamental equation for G' yields the expression for the transformed entropy S', and a transformed enthalpy can be defined by the additional Legendre transform H'=G'+TS'. This leads to an additional form of the fundamental equation. The calculation of transformed thermodynamic properties and equilibrium compositions is discussed for a simple system and for a general multireaction system. The change, in a reaction, of the binding of the reactant that is at a specified pressure can be calculated using one of the six Maxwell equations of the fundamental equation in G'

  13. Thermodynamic Alloy Design of High Strength and Toughness in 300 mm Thick Pressure Vessel Wall of 1.25Cr-0.5Mo Steel

    Directory of Open Access Journals (Sweden)

    Hye-sung Na

    2018-01-01

    Full Text Available In the 21st century, there is an increasing need for high-capacity, high-efficiency, and environmentally friendly power generation systems. The environmentally friendly integrated gasification combined-cycle (IGCC technology has received particular attention. IGCC pressure vessels require a high-temperature strength and creep strength exceeding those of existing pressure vessels because the operating temperature of the reactor is increased for improved capacity and efficiency. Therefore, high-pressure vessels with thicker walls than those in existing pressure vessels (≤200 mm must be designed. The primary focus of this research is the development of an IGCC pressure vessel with a fully bainitic structure in the middle portion of the 300 mm thick Cr-Mo steel walls. For this purpose, the effects of the alloy content and cooling rates on the ferrite precipitation and phase transformation behaviors were investigated using JMatPro modeling and thermodynamic calculation; the results were then optimized. Candidate alloys from the simulated results were tested experimentally.

  14. Intensity and pressure dependence of resonance fluorescence of OH induced by a tunable UV laser

    Science.gov (United States)

    Killinger, D. K.; Wang, C. C.; Hanabusa, M.

    1976-01-01

    The intensity and pressure dependence of the fluorescence spectrum of OH in the presence of N2 and H2O molecules was studied. Saturation of the absorption transition was observed at low pressures, and the corresponding fluorescence signal was found to vary as the square root of the exciting intensity. This observed dependence agreed with the predicted dependence which took into account the presence of laser modes in the spectrum of the exciting radiation. With full laser power incident, a saturation parameter as high as 3 x 10 to the 5th was observed. The fluorescence spectrum was found to peak at 3145 and at 3090 A, with the relative peak intensities dependent upon gas pressures and upon the particular rotational electronic transition used for excitation. It is concluded that vibrational relaxation of the electronically excited OH due to water vapor in the system plays a dominant role in determining the observed fluorescence spectrum.

  15. Statistical thermodynamics

    International Nuclear Information System (INIS)

    Lim, Gyeong Hui

    2008-03-01

    This book consists of 15 chapters, which are basic conception and meaning of statistical thermodynamics, Maxwell-Boltzmann's statistics, ensemble, thermodynamics function and fluctuation, statistical dynamics with independent particle system, ideal molecular system, chemical equilibrium and chemical reaction rate in ideal gas mixture, classical statistical thermodynamics, ideal lattice model, lattice statistics and nonideal lattice model, imperfect gas theory on liquid, theory on solution, statistical thermodynamics of interface, statistical thermodynamics of a high molecule system and quantum statistics

  16. Dependence of the subharmonic signal from contrast agent microbubbles on ambient pressure: A theoretical analysis.

    Science.gov (United States)

    Jiménez-Fernández, J

    2018-01-01

    This paper investigates the dependence of the subharmonic response in a signal scattered by contrast agent microbubbles on ambient pressure to provide quantitative estimations of local blood pressure. The problem is formulated by assuming a gas bubble encapsulated by a shell of finite thickness with dynamic behavior modeled by a nonlinear viscoelastic constitutive equation. For ambient overpressure compatible with the clinical range, the acoustic pressure intervals where the subharmonic signal may be detected (above the threshold for the onset and below the limit value for the first chaotic transition) are determined. The analysis shows that as the overpressure is increased, all harmonic components are displaced to higher frequencies. This displacement is significant for the subharmonic of order 1/2 and explains the increase or decrease in the subharmonic amplitude with ambient pressure described in previous works. Thus, some questions related to the monotonic dependence of the subharmonic amplitude on ambient pressure are clarified. For different acoustic pressures, quantitative conditions for determining the intervals where the subharmonic amplitude is a monotonic or non-monotonic function of the ambient pressure are provided. Finally, the influence of the ambient pressure on the subharmonic resonance frequency is analyzed.

  17. Time-dependent leak behavior of flawed Alloy 600 tube specimens at constant pressure

    Energy Technology Data Exchange (ETDEWEB)

    Bahn, Chi Bum, E-mail: bahn@anl.gov [Argonne National Laboratory, Argonne, IL 60439 (United States); Majumdar, Saurin [Argonne National Laboratory, Argonne, IL 60439 (United States); Harris, Charles [United States Nuclear Regulatory Commission, Rockville, MD 20852 (United States)

    2011-10-15

    Leak rate testing has been performed using Alloy 600 tube specimens with throughwall flaws. Some specimens have shown time-dependent leak behavior at constant pressure conditions. Fractographic characterization was performed to identify the time-dependent crack growth mechanism. The fracture surface of the specimens showed the typical features of ductile fracture, as well as the distinct crystallographic facets, typical of fatigue crack growth at low {Delta}K level. Structural vibration appears to have been caused by the oscillation of pressure, induced by a high-pressure pump used in a test facility, and by the water jet/tube structure interaction. Analyses of the leak behaviors and crack growth indicated that both the high-pressure pump and the water jet could significantly contribute to fatigue crack growth. To determine whether the fatigue crack growth during the leak testing can occur solely by the water jet effect, leak rate tests at constant pressure without the high-pressure pump need to be performed. - Highlights: > Leak rate of flawed Alloy 600 tubing increased at constant pressure condition. > Fractography revealed two cases: ductile tearing and crystallographic facets. > Crystallographic facets are typical features of fatigue crack growth at low {Delta}K. > Fatigue source could be water jet-induced vibration and/or high-pressure pump pulsation.

  18. Correlates of blood pressure in young insulin-dependent diabetics and their families.

    Science.gov (United States)

    Tarn, A C; Thomas, J M; Drury, P L

    1990-09-01

    We compared the correlates of blood pressure in 163 young patients with insulin-dependent diabetes and in 232 of their non-diabetic siblings. A single observer recorded blood pressure in all subjects, plus all their available parents, using a standardized technique. Other variables recorded included age, weight, height, presence of diabetes and urinary albumin. The major factors accounting for over 50% of the variance of systolic blood pressure (SBP) in both groups were age, weight, paternal SBP and sex. In addition, in the diabetic group the logarithm of the random urinary albumin concentration was a significant explanatory variable. For diastolic blood pressure (DBP) approximately 16% of the variance was explained by age, weight and maternal DBP. Parental blood pressure was an important determinant of blood pressure in both the diabetic and non-diabetic sibling groups. The similarity of the correlates of blood pressure in the two groups suggests that the determinants of blood pressure in young insulin-dependent diabetic patients and in the general population are similar.

  19. Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase

    International Nuclear Information System (INIS)

    Brik, M.G.; Łach, P.; Karczewski, G.; Wojtowicz, T.; Kamińska, A.; Suchocki, A.

    2013-01-01

    Luminescence of CdTe quantum dots embedded in ZnTe is quenched at pressure of about 4.5 GPa in the high-pressure experiments. This pressure-induced quenching is attributed to the “zinc-blende–cinnabar” phase transition in CdTe, which was confirmed by the first-principles calculations. Theoretical analysis of the pressure at which the phase transition occurs for CdTe was performed using the CASTEP module of Materials Studio package with both generalized gradient approximation (GGA) and local density approximation (LDA). The calculated phase transition pressures are equal to about 4.4 GPa and 2.6 GPa, according to the GGA and LDA calculations, respectively, which is in a good agreement with the experimental value. Theoretically estimated value of the pressure coefficient of the band-gap luminescence in zinc-blende structure is in very good agreement with that recently measured in the QDs structures. The calculated Debye temperature, elastic constants and specific heat capacity for the zinc-blend structure agree well with the experimental data; the data for the cinnabar phase are reported here for the first time to the best of the authors' knowledge. - Highlights: • Quenching of luminescence of CdTe quantum dots embedded in ZnTe is theoretically explained. • The theoretical calculation of elastic and thermodynamic properties of CdTe by two types of ab-initio methods. • Theoretical calculations of some optical properties of CdTe under pressure in zinc-blende and cinnabar phases

  20. High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation

    International Nuclear Information System (INIS)

    Wang Huanyou; Xu Hui; Wang Xianchun; Jiang Chunzhi

    2009-01-01

    The density function perturbation theory (DFPT) is employed to study the lattice dynamics and thermodynamic properties (with quasiharmonic approximation) of zinc-blende BN. First we discuss the structural properties and compare the phonon spectrum with available Raman scattering experiments. Thereafter using the calculated phonon dispersions we obtain the PTV equation of state from the free energy. Our results for the above properties are generally speaking in good agreement with experiments and with similar theoretical calculations. Owing to the anharmonic effect at high temperature, the calculated linear thermal expansion coefficients (CTE) are low to experimental data.

  1. On the thermodynamic stability of the generalized Chaplygin gas

    International Nuclear Information System (INIS)

    Santos, F.C.; Bedran, M.L.; Soares, V.

    2006-01-01

    The main purpose of this Letter is to discuss the temperature behavior and the thermodynamic stability of an exotic fluid known as generalized Chaplygin gas considering only general thermodynamics. This fluid is considered a perfect fluid which obeys an adiabatic equation of state like P=-A/ρ α , where P and ρ are respectively the pressure and energy density; the parameter A is a positive universal constant and α>0. It is remarked that if the energy density of the fluid is a function of volume only, the temperature of the fluid remains zero at any pressure or volume, violating the third law of thermodynamics. We have determined a scenario where its thermal equation of state depends on temperature only and the fluid presents thermodynamic stability during any expansion process. Such a scenario also reveals that the fluid cools down through the expansion without facing any critical point or phase transition

  2. Non-linear pressure/temperature-dependence of high pressure thermal inactivation of proteolytic Clostridium botulinum type B in foods.

    Directory of Open Access Journals (Sweden)

    Maximilian B Maier

    Full Text Available The effect of high pressure thermal (HPT processing on the inactivation of spores of proteolytic type B Clostridium botulinum TMW 2.357 in four differently composed low-acid foods (green peas with ham, steamed sole, vegetable soup, braised veal was studied in an industrially feasible pressure range and temperatures between 100 and 120°C. Inactivation curves exhibited rapid inactivation during compression and decompression followed by strong tailing effects. The highest inactivation (approx. 6-log cycle reduction was obtained in braised veal at 600 MPa and 110°C after 300 s pressure-holding time. In general, inactivation curves exhibited similar negative exponential shapes, but maximum achievable inactivation levels were lower in foods with higher fat contents. At high treatment temperatures, spore inactivation was more effective at lower pressure levels (300 vs. 600 MPa, which indicates a non-linear pressure/temperature-dependence of the HPT spore inactivation efficiency. A comparison of spore inactivation levels achievable using HPT treatments versus a conventional heat sterilization treatment (121.1°C, 3 min illustrates the potential of combining high pressures and temperatures to replace conventional retorting with the possibility to reduce the process temperature or shorten the processing time. Finally, experiments using varying spore inoculation levels suggested the presence of a resistant fraction comprising approximately 0.01% of a spore population as reason for the pronounced tailing effects in survivor curves. The loss of the high resistance properties upon cultivation indicates that those differences develop during sporulation and are not linked to permanent modifications at the genetic level.

  3. Carbohydrates in thermophile metabolism: calculation of the standard molal thermodynamic properties of aqueous pentoses and hexoses at elevated temperatures and pressures

    Science.gov (United States)

    Amend, Jan P.; Plyasunov, Andrey V.

    2001-11-01

    Experimental thermodynamic data for aqueous organic compounds can be combined with the revised Helgeson-Kirkham-Flowers (HKF) equations of state to generate parameters that can be used to estimate standard molal properties as functions of temperature and pressure. In this study, we regressed thermodynamic data for aqueous carbohydrates at temperatures up to 393 K reported in the literature to permit the calculation of the apparent standard molal Gibbs free energies and enthalpies of formation (ΔGo and ΔHo, respectively) and the standard molal entropies (S2o), heat capacities (CP,2o), and volumes (V2o) to 423 K and several hundred MPa of aqueous C5 aldoses (ribose, arabinose, xylose, lyxose) and C5 ketoses (ribulose, xylulose) as well as C6 aldoses (glucose, mannose, galactose) and C6 ketoses (fructose, sorbose). Values of ΔGo for these 11 aqueous carbohydrates are given as a function of temperature at the saturated water vapor pressure (PSAT) and at 50 MPa. Values of ΔGo for aqueous glucose are then combined with those of other aqueous organic and inorganic compounds to calculate values of the standard molal Gibbs free energies of 13 fermentation and respiration reactions (ΔGro) known or likely to be carried out by thermophilic microorganisms. Finally, values of the overall Gibbs free energies of these reactions (ΔGr) are calculated at the temperature, pressure, and chemical composition that obtain in the hydrothermal fluids of Vulcano Island, southern Italy, a site that is widely known for its tremendous diversity of organisms able to live at high temperatures. At likely activities of aqueous glucose, it is shown that thermophiles in the hot springs of Vulcano at 373 K and ∼0.1 MPa can gain between 400 and 3000 kJ per mole of glucose fermented or respired.

  4. Investigation of concentration-dependence of thermodynamic properties of lanthanum, yttrium, scandium and terbium in eutectic LiCl-KCl molten salt

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yafei; Zhou, Wentao; Zhang, Jinsuo, E-mail: zhang.3558@osu.edu

    2016-09-15

    Thermodynamic properties of rare earth metals in LiCl-KCl molten salt electrolyte are crucial to the development of electrochemical separation for the treatment of used nuclear fuels. In the present study, activity coefficient, apparent potential, and diffusion coefficient of lanthanum, yttrium, scandium, and terbium in the molten salt (58 at% LiCl and 42 at% KCl) were calculated by the method of molecular dynamics simulation up to a concentration around 3 at% at temperatures of 723 K and 773 K. It was found that the activity coefficient and the apparent potential increase with the species concentration while diffusion coefficient shows a trend of increase followed by decrease. The calculated results were validated by available measurement data of dilution cases. This research extends the range of data to a wide component and would provide further insight to the pyroprocessing design and safeguards. - Highlights: • Investigation of activity coefficient, apparent potential and diffusion coefficient at different concentrations. • MD simulation was studied for the calculation of thermodynamic properties of rare earth elements in molten salt. • The present study is a pioneering work focusing on the concentration dependence of thermodynamic properties.

  5. Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study

    CERN Document Server

    Heimel, G; Oehzelt, M; Hummer, K; Koppelhuber-Bitschnau, B; Porsch, F; Ambrosch-Draxl, C; Resel, R

    2003-01-01

    We report on pressure-induced structural changes in crystalline oligo(para-phenylenes) containing two to six phenyl rings. The results are discussed with particular emphasis put on the implications these changes in intermolecular distances and molecular arrangement have on important bulk properties of this class of materials, such as optical response and charge transport. We performed energy dispersive x-ray diffraction in a systematic study on polycrystalline powders of biphenyl, para-terphenyl, p-quaterphenyl, p-quinquephenyl and p-sexiphenyl under hydrostatic pressure up to 60 kbar. Revisiting the crystal structures at ambient conditions reveals details in the packing principle. A linear relationship between the density at ambient conditions and the number of phenyl rings is found. High pressure data not only yields pressure-dependent lattice parameters and hints towards pressure-induced changes in the molecular arrangement but also allows for an analysis of the equations of state of these substances as a ...

  6. Thermodynamic properties of potassium chloride aqueous solutions

    Science.gov (United States)

    Zezin, Denis; Driesner, Thomas

    2017-04-01

    Potassium chloride is a ubiquitous salt in natural fluids, being the second most abundant dissolved salt in many geological aqueous solutions after sodium chloride. It is a simple solute and strong electrolyte easily dissociating in water, however the thermodynamic properties of KCl aqueous solutions were never correlated with sufficient accuracy for a wide range of physicochemical conditions. In this communication we propose a set of parameters for a Pitzer-type model which allows calculation of all necessary thermodynamic properties of KCl solution, namely excess Gibbs free energy and derived activity coefficient, apparent molar enthalpy, heat capacity and volume, as well as osmotic coefficient and activity of water in solutions. The system KCl-water is one of the best studied aqueous systems containing electrolytes. Although extensive experimental data were collected for thermodynamic properties of these solutions over the years, the accurate volumetric data became available only recently, thus making possible a complete thermodynamic formulation including a pressure dependence of excess Gibbs free energy and derived properties of the KCl-water liquids. Our proposed model is intended for calculation of major thermodynamic properties of KCl aqueous solutions at temperatures ranging from freezing point of a solution to 623 K, pressures ranging from saturated water vapor up to 150 MPa, and concentrations up to the salt saturation. This parameterized model will be further implemented in geochemical software packages and can facilitate the calculation of aqueous equilibrium for reactive transport codes.

  7. A new general method for simultaneous fitting of temperature and concentration dependence of reaction rates yields kinetic and thermodynamic parameters for HIV reverse transcriptase specificity.

    Science.gov (United States)

    Li, An; Ziehr, Jessica L; Johnson, Kenneth A

    2017-04-21

    Recent studies have demonstrated the dominant role of induced fit in enzyme specificity of HIV reverse transcriptase and many other enzymes. However, relevant thermodynamic parameters are lacking, and equilibrium thermodynamic methods are of no avail because the key parameters can only be determined by kinetic measurement. By modifying KinTek Explorer software, we present a new general method for globally fitting data collected over a range of substrate concentrations and temperatures and apply it to HIV reverse transcriptase. Fluorescence stopped-flow methods were used to record the kinetics of enzyme conformational changes that monitor nucleotide binding and incorporation. The nucleotide concentration dependence was measured at temperatures ranging from 5 to 37 °C, and the raw data were fit globally to derive a single set of rate constants at 37 °C and a set of activation enthalpy terms to account for the kinetics at all other temperatures. This comprehensive analysis afforded thermodynamic parameters for nucleotide binding ( K d , Δ G , Δ H , and Δ S at 37 °C) and kinetic parameters for enzyme conformational changes and chemistry (rate constants and activation enthalpy). Comparisons between wild-type enzyme and a mutant resistant to nucleoside analogs used to treat HIV infections reveal that the ground state binding is weaker and the activation enthalpy for the conformational change step is significantly larger for the mutant. Further studies to explore the structural underpinnings of the observed thermodynamics and kinetics of the conformational change step may help to design better analogs to treat HIV infections and other diseases. Our new method is generally applicable to enzyme and chemical kinetics. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

  8. Thermodynamic investigation of the phase equilibrium boundary between TiO2 rutile and its α-PbO2-type high-pressure polymorph

    Science.gov (United States)

    Kojitani, Hiroshi; Yamazaki, Monami; Kojima, Meiko; Inaguma, Yoshiyuki; Mori, Daisuke; Akaogi, Masaki

    2018-06-01

    Heat capacity (C P) of rutile and α-PbO2 type TiO2 (TiO2-II) were measured by the differential scanning calorimetry and thermal relaxation method. Using the results, standard entropies at 1 atm and 298.15 K of rutile and TiO2-II were determined to be 50.04(4) and 46.54(2) J/mol K, respectively. Furthermore, thermal expansivity (α) determined by high-temperature X-ray diffraction measurement and mode Grüneisen parameters obtained by high-pressure Raman spectroscopy suggested the thermal Grüneisen parameter (γ th) for TiO2-II of 1.7(1). By applying the obtained low-temperature C P and γ th, the measured C P and α data of TiO2-II were extrapolated to higher temperature region using a lattice vibrational model calculation, as well as rutile. Internally consistent thermodynamic data sets of both rutile and TiO2-II assessed in this study were used to thermodynamically calculate the rutile‒TiO2-II phase equilibrium boundary. The most plausible boundary was obtained to be P (GPa) = 0.0074T (K) - 1.7. Our boundary suggests that the crystal growth of TiO2-II observed below 5.5 GPa and 900 K in previous studies advanced in its stability field. The phase boundary calculation also suggested small, exothermic phase transition enthalpy from rutile to TiO2-II at 1 atm and 298.15 K of - 0.5 to - 1.1 kJ/mol. This implies that the thermodynamic stability of rutile at 1 atm above room temperature is due to larger contribution of entropy term.

  9. A Zero Dimensional Time-Dependent Model of High-Pressure Ablative Capillary Discharge (Preprint)

    National Research Council Canada - National Science Library

    Pekker, Leonid

    2008-01-01

    ... plasma core and the ablative capillary walls. The model includes the thermodynamics of partially ionized plasmas and non-ideal effects taking place in the high density plasma and assumes local thermodynamic equilibrium (LTE...

  10. Strong composition dependence of resistive switching in Ba1-xSrxTiO3 thin films on semiconducting substrates and its thermodynamic analysis

    OpenAIRE

    Mohammad Moradi, Omid; Şen, Canhan; Sen, Canhan; Boni, A. G.; Pintilie, L.; Mısırlıoğlu, Burç; Misirlioglu, Burc

    2018-01-01

    In this work, we report on the variability of the Schottky effect in solution processed Ba1-xSrxTiO3 films (BST, x = 0, 0.5) grown on 0.5% Nb doped SrTiO3 substrates with top Pt electrodes (NSTO/BST/Pt). The films display leakage currents accompanied by varying degrees of hystereses in the current-voltage measurements. The magnitude of the leakage and hystereses depend on the Sr content. We focus on the current-voltage (I-V) behavior of our samples in the light of thermodynamic theory of ferr...

  11. Thermodynamics and heat power

    CERN Document Server

    Granet, Irving

    2014-01-01

    Fundamental ConceptsIntroductionThermodynamic SystemsTemperatureForce and MassElementary Kinetic Theory of GasesPressureReviewKey TermsEquations Developed in This ChapterQuestionsProblemsWork, Energy, and HeatIntroductionWorkEnergyInternal EnergyPotential EnergyKinetic EnergyHeatFlow WorkNonflow WorkReviewKey TermsEquations Developed in This ChapterQuestionsProblemsFirst Law of ThermodynamicsIntroductionFirst Law of ThermodynamicsNonflow SystemSteady-Flow SystemApplications of First Law of ThermodynamicsReviewKey TermsEquations Developed in This ChapterQuestionsProblemsThe Second Law of ThermodynamicsIntroductionReversibility-Second Law of ThermodynamicsThe Carnot CycleEntropyReviewKey TermsEquations Developed in This ChapterQuestionsProblemsProperties of Liquids and GasesIntroductionLiquids and VaporsThermodynamic Properties of SteamComputerized PropertiesThermodynamic DiagramsProcessesReviewKey TermsEquations Developed in This ChapterQuestionsProblemsThe Ideal GasIntroductionBasic ConsiderationsSpecific Hea...

  12. Thermodynamic study of the MWG system/components and measurement of the oxygen partial pressure in the heat source capsule

    International Nuclear Information System (INIS)

    David, D.J.

    1980-01-01

    A thermodynamic study of the Milliwatt Generator heat source capsule was performed to determine the effects of the oxide fuel on container materials at elevated temperatures in order to evaluate the factors affecting embrittlement of T-111 alloy. The study indicates that relatively slow oxidation of the T-111 of the capsule occurs during pretreatment. Yttrium added to the 238 PuO 2 fuel charge is functioning in its designed role as an oxygen getter and is stabilizing at an O/Pu ratio of 1.75. The free energy of formation of hafnium oxide has been measured and found to be -70632 cal/mole; this suggests that the ability of hafnium to strongly function as an oxygen getter may be largely determined by the kinetics, and the free energy may play a lesser role

  13. Surface thermodynamics

    International Nuclear Information System (INIS)

    Garcia-Moliner, F.

    1975-01-01

    Basic thermodynamics of a system consisting of two bulk phases with an interface. Solid surfaces: general. Discussion of experimental data on surface tension and related concepts. Adsorption thermodynamics in the Gibbsian scheme. Adsorption on inert solid adsorbents. Systems with electrical charges: chemistry and thermodynamics of imperfect crystals. Thermodynamics of charged surfaces. Simple models of charge transfer chemisorption. Adsorption heat and related concepts. Surface phase transitions

  14. Effect of Time-Dependent Pinning Pressure on Abnormal Grain Growth: Phase Field Simulation

    Science.gov (United States)

    Kim, Jeong Min; Min, Guensik; Shim, Jae-Hyeok; Lee, Kyung Jong

    2018-05-01

    The effect of the time-dependent pinning pressure of precipitates on abnormal grain growth has been investigated by multiphase field simulation with a simple precipitation model. The application of constant pinning pressure is problematic because it always induces abnormal grain growth or no grain growth, which is not reasonable considering the real situation. To produce time-dependent pinning pressure, both precipitation kinetics and precipitate coarsening kinetics have been considered with two rates: slow and fast. The results show that abnormal grain growth is suppressed at the slow precipitation rate. At the slow precipitation rate, the overall grain growth caused by the low pinning pressure in the early stage indeed plays a role in preventing abnormal grain growth by reducing the mobility advantage of abnormal grains. In addition, the fast precipitate coarsening rate tends to more quickly transform abnormal grain growth into normal grain growth by inducing the active growth of grains adjacent to the abnormal grains in the early stage. Therefore, the present study demonstrates that the time dependence of the pinning pressure of precipitates is a critical factor that determines the grain growth mode.

  15. Dependence of O{sub 2} diffusion dynamics on pressure and temperature in silica nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Iovino, G., E-mail: giuseppe.iovino@unipa.it; Agnello, S., E-mail: simonpietro.agnello@unipa.it; Gelardi, F. M., E-mail: franco.gelardi@unipa.it [University of Palermo, Department of Physics and Chemistry (Italy)

    2013-10-15

    An experimental study of the molecular O{sub 2} diffusion process in high purity non-porous silica nanoparticles having 50 m{sup 2}/g BET specific surface and 20 nm average radius was carried out in the temperature range from 127 to 177 Degree-Sign C at O{sub 2} pressure in the range from 0.2 to 66 bar. The study was performed by measuring the volume average interstitial O{sub 2} concentration by a Raman and photoluminescence technique using a 1,064 nm excitation laser to detect the singlet to triplet emission at 1,272 nm of the molecular oxygen in silica. A dependence of the diffusion kinetics on the O{sub 2} absolute pressure, in addition to temperature dependence, was found. The kinetics can be fit by the solution of Fick's diffusion equation using an effective diffusion coefficient related to temperature and O{sub 2} external pressure. The fit results have evidenced that the temperature and pressure dependencies can be disentangled and that the pressure effects are more pronounced at lower temperatures. An Arrhenius temperature law is determined for the effective diffusion coefficient and the activation energy and pre-exponential factor are found in the explored experimental range. The reported findings have not been evidenced previously in the studies in bulk silica and could probably be originated by the reduced spatial extension of the considered system.

  16. A thermodynamic study of glucose and related oligomers in aqueous solution: Vapor pressures and enthalpies of mixing

    DEFF Research Database (Denmark)

    Cooke, S.A.; Jonsdottir, Svava Osk; Westh, Peter

    2002-01-01

    Vapor pressures above aqueous solutions of glucose and maltose at both 298.06 K and 317.99 K and vapor pressures above aqueous solutions of cellobiose, maltotriose, maltotetraose, and maltopentaose at 317.99 K have been measured. The excess enthalpies have been recorded for all of the above-menti...... in aqueous solution. This so-called transference principle is found to be of interest in furthering the discussion concerning the applicability of lattice-based models for solution theory....

  17. Drag with external and pressure drop with internal flows: a new and unifying look at losses in the flow field based on the second law of thermodynamics

    International Nuclear Information System (INIS)

    Herwig, Heinz; Schmandt, Bastian

    2013-01-01

    Internal and external flows are characterized by friction factors and drag coefficients, respectively. Their definitions are based on pressure drop and drag force and thus are very different in character. From a thermodynamics point of view in both cases dissipation occurs which can uniformly be related to the entropy generation in the flow field. Therefore we suggest to account for losses in the flow field by friction factors and drag coefficients that are based on the overall entropy generation due to the dissipation in the internal and external flow fields. This second law analysis (SLA) has been applied to internal flows in many studies already. Examples of this flow category are given together with new cases of external flows, also treated by the general SLA-approach. (paper)

  18. First-principles study of optical, elastic anisotropic and thermodynamic properties of TiN under high temperature and high pressure

    Directory of Open Access Journals (Sweden)

    R. Yang

    2017-12-01

    Full Text Available The optical, elastic anisotropic and thermodynamic properties of TiN in the NaCl (B1 structure are analyzed in detail in the temperature range from 0 to 2000 K and the pressure range from 0 to 20 GPa. From the calculated dielectric constants, a first order isostructural phase transition between 29 and 30 GPa is found for TiN. The absorption spectra exhibit high values ranging from the far infrared region to the ultra-violet one. The anisotropy value of Young's modulus of TiN is smaller than that of c-BN at 0 GPa and the anisotropy of TiN clearly increases with an increase of pressure. The effects of pressure and temperature on the bulk modulus, Grüneisen parameter, Gibbs free energy, and Debye temperature are significant. The Grüneisen parameter of TiN is much larger than that of c-BN. At temperatures below 1000 K, TiN's heat capacity is much larger than that of c-BN.

  19. Temperature- and pressure-dependent lattice behaviour of RbFe(MoO4)(2)

    DEFF Research Database (Denmark)

    Waskowska, A.; Gerward, Leif; Olsen, J. S.

    2010-01-01

    Trigonal RbFe(MoO4)(2) is a quasi-two-dimensional antiferromagnet on a triangular lattice below T-N = 3.8 K, The crystal exhibits also a structural phase transition at T-c = 190 K related to symmetry change from Pm1 to P. We present the temperature-and pressure-dependent characteristics...

  20. Model of the coronary circulation based on pressure dependence of coronary resistance and compliance

    NARCIS (Netherlands)

    Bruinsma, P.; Arts, T.; Dankelman, J.; Spaan, J. A.

    1988-01-01

    The effect of pressure-dependent changes in vascular volume, resistance and capacitance in the coronary micro-circulation, has been studied by a distributed mathematical model of the coronary micro-vasculature in the left ventricular wall. The model does not include regulation of coronary blood flow

  1. Prediction of Fermi-Surface Pressure Dependence in Rb and Cs

    DEFF Research Database (Denmark)

    Jan, J. P.; MacDonald, A. H.; Skriver, Hans Lomholt

    1980-01-01

    The linear muffin-tin orbitals method of band-structure calculation, combined with a Gaussian integration technique using special directions in the Brillouin zone, has been used to calculate Fermi radii and extremal cross-sectional areas of the Fermi surface in rubidium and cesium. Band shifts we......-surface pressure dependence agree with the limited experimental data available....

  2. Pressure dependence of magnetic ordering temperatures of rare earth-Sn/sub 3/ compounds

    Energy Technology Data Exchange (ETDEWEB)

    Foner, S [Massachusetts Inst. of Tech., Cambridge (USA). Francis Bitter National Magnet Lab.

    1979-12-01

    Measurements of the hydrostatic pressure dependence of the Neel temperatures, Tsub(N), are reported for PrSn/sub 3/, NdSn/sub 3/, GdSn/sub 3/ and CeIn/sub 3/. Tsub(N) is found to increase with applied pressure for PrSn/sub 3/ and NdSn/sub 3/, whereas Tsub(N) is pressure independent within experimental error for GdSn/sub 3/ and CeIn/sub 3/. Slightly Sn-deficient RESn/sub 3/ (RE = rare earth) compounds are found consistently to be weakly ferromagnetic. The physical properties of the RESn/sub 3/ compounds exhibit analogies with the corresponding properties of dilute superconducting (LaRE)Sn/sub 3/ alloys. The high pressure data for PrSn/sub 3/ and CeIn/sub 3/ are qualitatively consistent with a 'Kondo necklace' model for magnetically ordered RE compounds with unstable 4f shells.

  3. Pressure dependence of magnetic ordering temperatures of rare earth - Sn/sub 3/ compounds

    Energy Technology Data Exchange (ETDEWEB)

    DeLong, L E [Virginia Univ., Charlottesville (USA). Dept. of Physics; Guertin, R P; Foner, S

    1979-12-01

    Measurements of the hydrostatic pressure dependence of the Neel temperatures, Tsub(N), are reported for PrSn/sub 3/, NdSn/sub 3/, GdSn/sub 3/ and CeIn/sub 3/. Tsub(N) is found to increase with applied pressure for PrSn/sub 3/ and NdSn/sub 3/, whereas Tsub(N) is pressure independent within experimental error for GdSn/sub 3/ and CeIn/sub 3/. Slightly Sn-deficient RESn/sub 3/ (RE=rare earth) compounds are found consistently to be weakly ferromagnetic. The physical properties of the RESn/sub 3/ compounds exhibit analogies with the corresponding properties of dilute superconducting (LaRE)Sn/sub 3/ alloys. The high pressure data for PrSn/sub 3/ and CeIn/sub 3/ are qualitatively consistent with a 'Kondo necklace' model for magnetically ordered RE compounds with unstable 4f shells.

  4. Pressure-dependent refractive indices of gases by THz time-domain spectroscopy.

    Science.gov (United States)

    Sang, Bark Hyeon; Jeon, Tea-In

    2016-12-12

    Noncontact terahertz time-domain spectroscopy was employed to measure pressure-dependent refractive indices of gases such as helium (He), argon (Ar), krypton (Kr), oxygen (O2), nitrogen (N2), methane (CH4), and carbon dioxide (CO2). The refractive indices of these gases scaled linearly with pressure, for pressures in the 55-3,750 torr range. At the highest pressure, the refractive indices ((n-1) x 106) of He and CO2 were 170 and 2,390, respectively. The refractive index of CO2 was 14.1-fold higher than that of He, owing to the stronger polarizability of CO2. Although the studied gases differed in terms of their molecular structure, their refractive indices were strongly determined by polarizability. The measured refractive indices agreed well with the theoretical calculations.

  5. Dependence of reaction pressure on deposition and properties of boron-doped freestanding diamond films

    International Nuclear Information System (INIS)

    Li Liuan; Li Hongdong; Lue Xianyi; Cheng Shaoheng; Wang Qiliang; Ren Shiyuan; Liu Junwei; Zou Guangtian

    2010-01-01

    In this paper, we investigate the reaction pressure-dependent growth and properties of boron-doped freestanding diamond films, synthesized by hot filament chemical vapor deposition (HFCVD) at different boron-doping levels. With the decrease in pressure, the growth feature of the films varies from mixed [1 1 1] and [1 1 0] to dominated [1 1 1] texture. The low reaction pressure, as well as high boron-doping level, results in the increase (decrease) of carrier concentration (resistivity). The high concentration of atomic hydrogen in the ambient and preferable [1 1 1] growth, due to the low reaction pressure, is available for the enhancement of boron doping. The estimated residual stress increases with increase in the introducing boron level.

  6. Thermodynamic performance simulation and concise formulas for triple-pressure reheat HRSG of gas–steam combined cycle under off-design condition

    International Nuclear Information System (INIS)

    Zhang, Guoqiang; Zheng, Jiongzhi; Yang, Yongping; Liu, Wenyi

    2016-01-01

    Highlights: • An off-design performance simulation of triple-pressure reheat HRSG is executed. • The bottoming cycle characteristics of energy transfer/conversion are analyzed. • Concise formulas for the off-design performance of bottoming cycle are proposed. • The accuracy of the formulas is verified under different load control strategies. • The errors of the formulas are generally within 1% at a load of 100–50%. - Abstract: Concise semi-theoretical, semi-empirical formulas are developed in this study to predict the off-design performance of the bottoming cycle of the gas–steam turbine combined cycle. The formulas merely refer to the key thermodynamic design parameters (full load parameters) of the bottoming cycle and off-design gas turbine exhaust temperature and flow, which are convenient in determining the overall performance of the bottoming cycle. First, a triple-pressure reheat heat recovery steam generator (HRSG) is modeled, and thermodynamic analysis is performed. Second, concise semi-theoretical, semi-empirical performance prediction formulas for the bottoming cycle are proposed through a comprehensive analysis of the heat transfer characteristics of the HRSG and the energy conversion characteristics of the steam turbine under the off-design condition. The concise formulas are found to be effective, i.e., fast, simple, and precise in obtaining the thermodynamic parameters for bottoming cycle efficiency, HRSG heat transfer capacity, HRSG efficiency, steam turbine power output, and steam turbine efficiency under the off-design condition. Accuracy is verified by comparing the concise formulas’ calculation results with the simulation results and practical operation data under different load control strategies. The calculation errors are within 1.5% (mainly less than 1% for both simulation and actual operation data) under combined cycle load (gas turbine load) ranging from 50% to 100%. However, accuracy declines sharply when the turbine

  7. The pressure-induced, lactose-dependent changes in the composition and size of casein micelles.

    Science.gov (United States)

    Wang, Pengjie; Jin, Shaoming; Guo, Huiyuan; Zhao, Liang; Ren, Fazheng

    2015-04-15

    The effects of lactose on the changes in the composition and size of casein micelles induced by high-pressure treatment and the related mechanism of action were investigated. Dispersions of ultracentrifuged casein micelle pellets with 0-10% (w/v) lactose were subjected to high pressure (400 MPa) at 20 °C for 40 min. The results indicated that the level of non-sedimentable caseins was positively related to the amount of lactose added prior to pressure treatment, and negatively correlated to the size. A mechanism for the pressure-induced, lactose-dependent changes in the casein micelles is proposed. Lactose inhibits the hydrophobic interactions between the micellar fragments during or after pressure release, through the hydrophilic layer formed by their hydrogen bonds around the micellar fragments. In addition, lactose does not favour the association between calcium and the casein aggregates after pressure release. Due to these two functions, lactose inhibited the formation of larger micelles after pressure treatment. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Pressure-composition isotherms and thermodynamic properties of TiF3-enhanced Na2LiAlH6

    International Nuclear Information System (INIS)

    Fossdal, A.; Brinks, H.W.; Fonnelop, J.E.; Hauback, B.C.

    2005-01-01

    The mixed alanate Na 2 LiAlH 6 was prepared by ball-milling and subsequent heat-treatment under H 2 pressure. After the synthesis, 2 mol% TiF 3 was added by ball-milling. Pressure-composition isotherms were measured for the Ti-enhanced material in the temperature range of 170-250 deg C. A van't Hoff plot was constructed using the equilibrium desorption plateau pressures. From this plot, a dissociation enthalpy of 56.4 ± 0.4 kJ/mol H 2 and a corresponding entropy of 137.9 ± 0.7 J/K mol H 2 was found for Na 2 LiAlH 6

  9. Thermodynamic estimation: Ionic materials

    International Nuclear Information System (INIS)

    Glasser, Leslie

    2013-01-01

    Thermodynamics establishes equilibrium relations among thermodynamic parameters (“properties”) and delineates the effects of variation of the thermodynamic functions (typically temperature and pressure) on those parameters. However, classical thermodynamics does not provide values for the necessary thermodynamic properties, which must be established by extra-thermodynamic means such as experiment, theoretical calculation, or empirical estimation. While many values may be found in the numerous collected tables in the literature, these are necessarily incomplete because either the experimental measurements have not been made or the materials may be hypothetical. The current paper presents a number of simple and relible estimation methods for thermodynamic properties, principally for ionic materials. The results may also be used as a check for obvious errors in published values. The estimation methods described are typically based on addition of properties of individual ions, or sums of properties of neutral ion groups (such as “double” salts, in the Simple Salt Approximation), or based upon correlations such as with formula unit volumes (Volume-Based Thermodynamics). - Graphical abstract: Thermodynamic properties of ionic materials may be readily estimated by summation of the properties of individual ions, by summation of the properties of ‘double salts’, and by correlation with formula volume. Such estimates may fill gaps in the literature, and may also be used as checks of published values. This simplicity arises from exploitation of the fact that repulsive energy terms are of short range and very similar across materials, while coulombic interactions provide a very large component of the attractive energy in ionic systems. Display Omitted - Highlights: • Estimation methods for thermodynamic properties of ionic materials are introduced. • Methods are based on summation of single ions, multiple salts, and correlations. • Heat capacity, entropy

  10. Oxygen partial pressure dependence of electrical conductivity in γ'-Bi2MoO6

    International Nuclear Information System (INIS)

    Vera, C.M.C.; Aragon, R.

    2008-01-01

    The electrical conductivity of γ'-Bi 2 MoO 6 was surveyed between 450 and 750 deg. C as a function of oxygen partial pressure, in the range 0.01-1 atm. A -1/6 power law dependence, consistent with a Frenkel defect model of doubly ionized oxygen vacancies and interstitials, is evidence for an n-type semiconductive component, with an optical band gap of 2.9 eV. The absence of this dependence is used to map the onset of dominant ionic conduction. - Graphical abstract: Temporal dependence of electrical conductivity at 500 deg. C for γ'-Bi 2 MoO 6 at controlled partial pressures of oxygen

  11. Managing Disasters Using Pressure Dependent Demand Analysis – Case Study of Shirpur Town

    Directory of Open Access Journals (Sweden)

    Madhuri Mulay

    2016-12-01

    Full Text Available Water is the most essential component for sustaining lives of humans and other living creatures. Supplying potable water with adequate residual pressure is a fundamental responsibility of city administration, which they do during normal conditions. But sometimes, abnormal conditions are formed resulting pressure deficient conditions during the daily operations of water distribution networks. These are caused due to common occurrences such as pump failure, pipe bursts, and isolation of major pipes from the system for planned maintenance work and excessive firefighting demands. Total water stop conditions may arise, when the major source supplying water to the city fails in natural disaster such as floods, Tsunami, earthquake or manmade disaster such as terrorist attack. Unlike the pipe failure, longer time is required for restoring water in case of source failure condition. In such situations, the quantity of water is generally decreased and the water distribution systems (WDS may not be able to satisfy all consumers’ demands. In this context, the assumption that all demands are fully satisfied regardless of the pressure in the system becomes unreasonable. A realistic behavior of the network performance can only be attained by considering demands to be pressure dependent. This paper aims to describe how pressure dependent demand analysis is useful for the simulation of disaster scenario due to source failure of the Shirpur town. The simulation of failure scenario is carried out using WaterGEMs software. The paper also aims to prepare the action plans for the recovery of water supply in such crisis conditions.

  12. Pressure dependence of the interfacial structure of potassium chloride films on iron

    International Nuclear Information System (INIS)

    Olson, Dustin; Gao, Hongyu; Tang, Chun; Tysoe, Wilfred T.; Martini, Ashlie

    2015-01-01

    Potassium chloride films on a clean iron surface are used as a model system to explore the interfacial structure of the films and the dependence of that structure on film thickness and pressure. The interfacial structure of one-, two-, three- and four-layer films is measured experimentally using low-energy electron diffraction. Those findings are then complemented by molecular dynamics simulations in which the atomic interaction between the film and substrate is tuned to match film thickness-dependent sublimation activation energy obtained from temperature-programmed desorption measurements. The resultant simulation reliably predicts the structure of thicker films and is then used to study the effect of pressure on the distribution of the lattice constant within and between each layer of the potassium chloride films. Findings indicate that both film thickness and pressure affect the structure within the films as well as the degree of registry between the film and adjacent substrate. - Highlights: • KCl films on an Fe surface are used as a model system to explore interfacial structure • Thin film structure is measured using low-energy electron diffraction • An empirical potential is tuned to match sublimation activation energy • Simulations reveal the effect of pressure on the lattice constant within the KCl films • Pressure affects the film structure and registry between film and substrate

  13. Pressure dependence of the interfacial structure of potassium chloride films on iron

    Energy Technology Data Exchange (ETDEWEB)

    Olson, Dustin [Department of Chemistry and Laboratory for Surface Studies, University of Wisconsin—Milwaukee, Milwaukee, WI 53211 (United States); Gao, Hongyu; Tang, Chun [School of Engineering, University of California Merced, Merced CA 95343 (United States); Tysoe, Wilfred T. [Department of Chemistry and Laboratory for Surface Studies, University of Wisconsin—Milwaukee, Milwaukee, WI 53211 (United States); Martini, Ashlie [School of Engineering, University of California Merced, Merced CA 95343 (United States)

    2015-10-30

    Potassium chloride films on a clean iron surface are used as a model system to explore the interfacial structure of the films and the dependence of that structure on film thickness and pressure. The interfacial structure of one-, two-, three- and four-layer films is measured experimentally using low-energy electron diffraction. Those findings are then complemented by molecular dynamics simulations in which the atomic interaction between the film and substrate is tuned to match film thickness-dependent sublimation activation energy obtained from temperature-programmed desorption measurements. The resultant simulation reliably predicts the structure of thicker films and is then used to study the effect of pressure on the distribution of the lattice constant within and between each layer of the potassium chloride films. Findings indicate that both film thickness and pressure affect the structure within the films as well as the degree of registry between the film and adjacent substrate. - Highlights: • KCl films on an Fe surface are used as a model system to explore interfacial structure • Thin film structure is measured using low-energy electron diffraction • An empirical potential is tuned to match sublimation activation energy • Simulations reveal the effect of pressure on the lattice constant within the KCl films • Pressure affects the film structure and registry between film and substrate.

  14. Advanced nickel/hydrogen dependent pressure vessel (DPV) cell and battery concepts

    Energy Technology Data Exchange (ETDEWEB)

    Caldwell, D.B. [Technologies Div., Eagle Picher Industries, Inc., Joplin, MO (United States); Fox, C.L. [Technologies Div., Eagle Picher Industries, Inc., Joplin, MO (United States); Miller, L.E. [Technologies Div., Eagle Picher Industries, Inc., Joplin, MO (United States)

    1997-03-01

    The dependent pressure vessel (DPV) nickel/hydrogen (NiH{sub 2}) design is being developed by Eagle-Picher industries, Inc. (EPI) as an advanced battery for military and commercial aerospace and terrestrial applications. The DPV cell design offers high specific energy and energy density as well as reduced cost, while retaining the established individual pressure vessel (IPV) technology, flight heritage and database. This advanced DPV design also offers a more efficient mechanical, electrical and thermal cell and battery configuration and a reduced parts count. The DPV battery design promotes compact, minimum volume packaging and weight efficiency, and delivers cost and weight savings with minimal design risks. (orig.)

  15. Pressure Dependence of Molar Volume near the Melting Point in Benzene

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The pressure dependence of the molar volume was at constant temperatures close to the melting point in benzene. The molar volume of benzene was calculated using experimental data for the thermal expansivity for constant temperatures of 25℃, 28.5℃, 40℃, and 51℃ at various pressures for both the solid and liquid phases. The predictions are in good agreement with the observed volumes in both the solid and liquid phases of benzene. The predicted values of the molar volume for a constant temperature of 28.5℃ in the liquid phase of benzene agree well with experimental data in the literature.

  16. Cyclooxygenase-2-dependent prostacyclin formation and blood pressure homeostasis: targeted exchange of cyclooxygenase isoforms in mice

    DEFF Research Database (Denmark)

    Yu, Ying; Stubbe, Jane; Ibrahim, Salam

    2010-01-01

    pressure. OBJECTIVE: To elucidate the role of COX-2 in blood pressure homeostasis using COX-1>COX-2 mice, in which the COX-1 expression is controlled by COX-2 regulatory elements. METHODS AND RESULTS: COX-1>COX-2 mice developed systolic hypertension relative to wild types (WTs) on a high-salt diet (HSD...... and again the increase in formation of PGI(2) observed in WTs was suppressed in cells derived from both mutants. Intramedullary infusion of the PGI(2) receptor agonist increased urine volume and sodium excretion in mice. CONCLUSIONS: These studies suggest that dysregulated expression of the COX-2 dependent...

  17. Sputtering in a glow discharge ion source - pressure dependence: theory and experiment

    International Nuclear Information System (INIS)

    Mason, R.S.; Pichilingi, Melanie

    1994-01-01

    A simplified theoretical expression has been developed for a glow discharge to show how the average cathode erosion rate (expressed as the number of atoms per ion of the total bombarding flux) varies with primary sputter yield, pressure, 'diffusion length' and sputtered atom 'stopping' cross section. An inverse pressure dependence is predicted which correlates well with experiment in the 2 and He, tend to converge. It is suggested that this could be due to a change in the mechanism to self-sputtering. Under constant conditions, the erosion rates of different cathode materials still correlate quite well with the differences in their primary sputter yields. (author)

  18. Pressure Dependence of Komatiite Liquid Viscosity and Implications for Magma Ocean Rheology

    Science.gov (United States)

    O'Dwyer Brown, L.; Lesher, C. E.; Terasaki, H. G.; Yamada, A.; Sakamaki, T.; Shibazaki, Y.; Ohtani, E.

    2009-12-01

    The viscosities of komatiite liquids at high pressures and temperatures were investigated using the in-situ falling sphere technique at BL04B1, SPring-8. Komatiites are naturally occurring magmas, rich in network modifying cations. Despite the refractory and fluid nature of komatiite, we successfully measured the viscosity of molten komatiites from Gorgona Island, Colombia (MgO = 17.8 wt.%; NBO/T = 1.5) between 11 and 13 GPa at 2000 C, and from Belingwe, Zimbabwe (MgO = 28.14 wt.%; NBO/T = 2.1) from 12 to 14 GPa at 2000 C. Under isothermal conditions, the viscosity of Gorgona Island komatiite melt increased with pressure, consistent with our previous measurements at lower pressures for this composition. We interpreted this positive pressure dependence as the result of reductions in interatomic space diminishing the free volume of the liquid when compressed. The viscosity of molten komatiite from Belingwe also increased up to 12 GPa, however between 12 and 14 GPa the viscosity is nearly constant. In previous studies of depolymerized silicate liquids, the pressure dependence of viscosity has been shown to reverse from positive to negative between 8 and 10 GPa with corresponding changes in activation volume [1] [2]. In contrast, the activation volume for Belingwe liquid decreases to near zero, but does not become negative above 11 GPa. Similarly, the activation volume for Gorgona Island komatiite remains positive throughout the pressure range investigated. Molecular dynamics simulations of simple MgO-SiO2 liquids with NBO/T > 2 also show a positive pressure dependence, reflecting the dominant control of free-volume reduction on the viscosity of depolymerized melts. However, the more rapid reduction in activation volume with pressure in komatiite liquids may be related to the presence of Al, Ti and other cations that interact and undergo coordination changes unavailable in simple silicate liquids. Along Hadean and post-Hadean mantle adiabats the net effect of

  19. Interesting pressure dependence of power factor in BiTeI

    International Nuclear Information System (INIS)

    Guo, San-Dong; Wang, Jian-Li

    2016-01-01

    We investigate pressure dependence of electronic structures and thermoelectric properties in BiTeI by using a modified Becke and Johnson exchange potential. Spin–orbit coupling (SOC) effects are also included due to giant Rashba splitting. Thermoelectric properties are illuminated through solving Boltzmann transport equations within the constant scattering time approximation. The calculated energy band gap of 0.36 eV agrees well with the experimental value of 0.38 eV. As the pressure increases, the energy band gap first decreases, and then increases. The Rashba energy has the opposite trend with the energy band gap. SOC has obvious detrimental influence on the power factor in both n-type and p-type doping. For low doping concentration, the power factor has the same trend with the energy band gap with increasing pressure, but shows a monotonic changing trend in high doping. It is found that the pressure can induce a significantly enhanced power factor in high n-type doping, which can be understood as pressure leading to two-dimensional-like density of states in the conduction bands. These results suggest that BiTeI may be a potential candidate for efficient thermoelectricity in n-type doping by pressure, turning an ordinary insulator into a topological insulator. (paper)

  20. Fluidic origami with embedded pressure dependent multi-stability: a plant inspired innovation.

    Science.gov (United States)

    Li, Suyi; Wang, K W

    2015-10-06

    Inspired by the impulsive movements in plants, this research investigates the physics of a novel fluidic origami concept for its pressure-dependent multi-stability. In this innovation, fluid-filled tubular cells are synthesized by integrating different Miura-Ori sheets into a three-dimensional topological system, where the internal pressures are strategically controlled similar to the motor cells in plants. Fluidic origami incorporates two crucial physiological features observed in nature: one is distributed, pressurized cellular organization, and the other is embedded multi-stability. For a single fluidic origami cell, two stable folding configurations can coexist due to the nonlinear relationships among folding, crease material deformation and internal volume change. When multiple origami cells are integrated, additional multi-stability characteristics could occur via the interactions between pressurized cells. Changes in the fluid pressure can tailor the existence and shapes of these stable folding configurations. As a result, fluidic origami can switch between being mono-stable, bistable and multi-stable with pressure control, and provide a rapid 'snap-through' type of shape change based on the similar principles as in plants. The outcomes of this research could lead to the development of new adaptive materials or structures, and provide insights for future plant physiology studies at the cellular level. © 2015 The Author(s).

  1. Hydrostatic Pressurization of Lung Surfactant Microbubbles: Observation of a Strain-Rate Dependent Elasticity.

    Science.gov (United States)

    Thomas, Alec N; Borden, Mark A

    2017-11-28

    The microbubble offers a unique platform to study lung surfactant mechanics at physiologically relevant geometry and length scale. In this study, we compared the response of microbubbles (∼15 μm initial radius) coated with pure dipalmitoyl-phosphatidylcholine (DPPC) versus naturally derived lung surfactant (SURVANTA) when subjected to linearly increasing hydrostatic pressure at different rates (0.5-2.3 kPa/s) at room temperature. The microbubbles contained perfluorobutane gas and were submerged in buffered saline saturated with perfluorobutane at atmospheric pressure. Bright-field microscopy showed that DPPC microbubbles compressed spherically and smoothly, whereas SURVANTA microbubbles exhibited wrinkling and smoothing cycles associated with buckling and collapse. Seismograph analysis showed that the SURVANTA collapse amplitude was constant, but the collapse rate increased with the pressurization rate. An analysis of the pressure-volume curves indicated that the dilatational elasticity increased during compression for both shell types. The initial dilatational elasticity for SURVANTA was nearly twice that of DPPC at higher pressurization rates (>1.5 kPa/s), producing a pressure drop of up to 60 kPa across the film prior to condensation of the perfluorobutane core. The strain-rate dependent stiffening of SURVANTA shells likely arises from their composition and microstructure, which provide enhanced in-plane monolayer rigidity and lateral repulsion from surface-associated collapse structures. Overall, these results provide new insights into lung surfactant mechanics and collapse behavior during compression.

  2. Using the Care Dependency Scale for identifying patients at risk for pressure ulcer.

    Science.gov (United States)

    Dijkstra, Ate; Kazimier, Hetty; Halfens, Ruud J G

    2015-11-01

    The aim of this study was to evaluate risk screening for pressure ulcer by using the Care Dependency Scale (CDS) for patients receiving home care or admitted to a residential or nursing home in the Netherlands. Pressure ulcer is a serious and persistent problem for patients throughout the Western world. Pressure ulcer is among the most common adverse events in nursing practice and when a pressure ulcer occurs it has many consequences for patients and healthcare professionals. Cross-sectional design. The convenience sample consisted of 13,633 study participants, of whom 2639 received home care from 15 organisations, 4077 were patients from 67 residential homes and 6917 were admitted in 105 nursing homes. Data were taken from the Dutch National Prevalence Survey of Care Problems that was carried out in April 2012 in Dutch healthcare settings. For the three settings, cut-off points above 80% sensitivity were established, while in the residential home sample an almost 60% combined specificity score was identified. The CDS items 'Body posture' (home care), 'Getting dressed and undressed' (residential homes) and 'Mobility' (nursing homes) were the most significant variables which affect PU. The CDS is able to distinguish between patients at risk for pressure ulcer development and those not at risk in both home care and residential care settings. In nursing homes, the usefulness of the CDS for pressure ulcer detection is limited. © 2015 John Wiley & Sons Ltd.

  3. Pressure dependence of excited-state charge-carrier dynamics in organolead tribromide perovskites

    Science.gov (United States)

    Liu, X. C.; Han, J. H.; Zhao, H. F.; Yan, H. C.; Shi, Y.; Jin, M. X.; Liu, C. L.; Ding, D. J.

    2018-05-01

    Excited-state charge-carrier dynamics governs the performance of organometal trihalide perovskites (OTPs) and is strongly influenced by the crystal structure. Characterizing the excited-state charge-carrier dynamics in OTPs under high pressure is imperative for providing crucial insights into structure-property relations. Here, we conduct in situ high-pressure femtosecond transient absorption spectroscopy experiments to study the excited-state carrier dynamics of CH3NH3PbBr3 (MAPbBr3) under hydrostatic pressure. The results indicate that compression is an effective approach to modulate the carrier dynamics of MAPbBr3. Across each pressure-induced phase, carrier relaxation, phonon scattering, and Auger recombination present different pressure-dependent properties under compression. Responsiveness is attributed to the pressure-induced variation in the lattice structure, which also changes the electronic band structure. Specifically, simultaneous prolongation of carrier relaxation and Auger recombination is achieved in the ambient phase, which is very valuable for excess energy harvesting. Our discussion provides clues for optimizing the photovoltaic performance of OTPs.

  4. THE INFLUENCE OF PRESSURE-DEPENDENT VISCOSITY ON THE THERMAL EVOLUTION OF SUPER-EARTHS

    International Nuclear Information System (INIS)

    Stamenković, Vlada; Noack, Lena; Spohn, Tilman; Breuer, Doris

    2012-01-01

    We study the thermal evolution of super-Earths with a one-dimensional (1D) parameterized convection model that has been adopted to account for a strong pressure dependence of the viscosity. A comparison with a 2D spherical convection model shows that the derived parameterization satisfactorily represents the main characteristics of the thermal evolution of massive rocky planets. We find that the pressure dependence of the viscosity strongly influences the thermal evolution of super-Earths—resulting in a highly sluggish convection regime in the lower mantles of those planets. Depending on the effective activation volume and for cooler initial conditions, we observe with growing planetary mass even the formation of a conductive lid above the core-mantle boundary (CMB), a so-called CMB-lid. For initially molten planets our results suggest no CMB-lids but instead a hot lower mantle and core as well as sluggish lower mantle convection. This implies that the initial interior temperatures, especially in the lower mantle, become crucial for the thermal evolution—the thermostat effect suggested to regulate the interior temperatures in terrestrial planets does not work for massive planets if the viscosity is strongly pressure dependent. The sluggish convection and the potential formation of the CMB-lid reduce the convective vigor throughout the mantle, thereby affecting convective stresses, lithospheric thicknesses, and heat fluxes. The pressure dependence of the viscosity may therefore also strongly affect the propensity of plate tectonics, volcanic activity, and the generation of a magnetic field of super-Earths.

  5. THE INFLUENCE OF PRESSURE-DEPENDENT VISCOSITY ON THE THERMAL EVOLUTION OF SUPER-EARTHS

    Energy Technology Data Exchange (ETDEWEB)

    Stamenkovic, Vlada; Noack, Lena; Spohn, Tilman [Institute of Planetology, Westfaelische Wilhelms-Universitaet Muenster, Wilhelm-Klemm-Str. 10, 48149 Muenster (Germany); Breuer, Doris, E-mail: Vlada.Stamenkovic@dlr.de, E-mail: Lena.Noack@dlr.de, E-mail: Doris.Breuer@dlr.de, E-mail: Tilman.Spohn@dlr.de [Institute of Planetary Research, German Aerospace Center DLR, Rutherfordstrasse 2, 12489 Berlin (Germany)

    2012-03-20

    We study the thermal evolution of super-Earths with a one-dimensional (1D) parameterized convection model that has been adopted to account for a strong pressure dependence of the viscosity. A comparison with a 2D spherical convection model shows that the derived parameterization satisfactorily represents the main characteristics of the thermal evolution of massive rocky planets. We find that the pressure dependence of the viscosity strongly influences the thermal evolution of super-Earths-resulting in a highly sluggish convection regime in the lower mantles of those planets. Depending on the effective activation volume and for cooler initial conditions, we observe with growing planetary mass even the formation of a conductive lid above the core-mantle boundary (CMB), a so-called CMB-lid. For initially molten planets our results suggest no CMB-lids but instead a hot lower mantle and core as well as sluggish lower mantle convection. This implies that the initial interior temperatures, especially in the lower mantle, become crucial for the thermal evolution-the thermostat effect suggested to regulate the interior temperatures in terrestrial planets does not work for massive planets if the viscosity is strongly pressure dependent. The sluggish convection and the potential formation of the CMB-lid reduce the convective vigor throughout the mantle, thereby affecting convective stresses, lithospheric thicknesses, and heat fluxes. The pressure dependence of the viscosity may therefore also strongly affect the propensity of plate tectonics, volcanic activity, and the generation of a magnetic field of super-Earths.

  6. Theoretical physics 5 thermodynamics

    CERN Document Server

    Nolting, Wolfgang

    2017-01-01

    This concise textbook offers a clear and comprehensive introduction to thermodynamics, one of the core components of undergraduate physics courses. It follows on naturally from the previous volumes in this series, defining macroscopic variables, such as internal energy, entropy and pressure,together with thermodynamic principles. The first part of the book introduces the laws of thermodynamics and thermodynamic potentials. More complex themes are covered in the second part of the book, which describes phases and phase transitions in depth. Ideally suited to undergraduate students with some grounding in classical mechanics, the book is enhanced throughout with learning features such as boxed inserts and chapter summaries, with key mathematical derivations highlighted to aid understanding. The text is supported by numerous worked examples and end of chapter problem sets. About the Theoretical Physics series Translated from the renowned and highly successful German editions, the eight volumes of this series cove...

  7. DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO3 (M  =  Ga, In) perovskites

    Science.gov (United States)

    Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree; Pagare, Gitanjali

    2017-10-01

    The structural, electronic, magnetic and elastic properties of cubic EuMO3 (M  =  Ga, In) perovskites has been successfully predicted within well accepted density functional theory using full potential linearized augmented plane wave (FP-LAPW). The structural study reveals ferromagnetic stability for both the compounds. The Hubbard correlation (GGA+U) calculated spin polarized electronic band and density of states presents half-metallic nature for both the compounds. The magnetic moments calculated with different approximations were found to be approximately 6 µ B for EuGaO3 and approximately 7 µ B for EuInO3. The three independent elastic constants (C 11, C 12, C 44) have been used for the prediction of mechanical properties like Young modulus (Y), Shear modulus (G), Poisson ratio (ν), Anisotropic factor (A) under pressure. The B/G ratio presents the ductile nature for both compounds. The thermodynamic parameters like specific heat capacity, thermal expansion, Grüneisen parameter and Debye temperature etc have also been analyzed in the temperature range 0-900 K and pressure range from 0 to 30 GPa.

  8. Thermodynamic properties of CO2 absorption in hydroxyl ammonium ionic liquids at pressures of (100-1600) kPa

    International Nuclear Information System (INIS)

    Kurnia, K.A.; Harris, F.; Wilfred, C.D.; Abdul Mutalib, M.I.; Murugesan, T.

    2009-01-01

    Solubility of CO 2 in six hydroxyl ammonium ionic liquids 2-hydroxyethanaminium acetate [hea], bis(2-hydroxyethyl)ammonium acetate [bheaa], 2-hydroxy-N-(2-hydroxyethyl)-N-methylethanaminium acetate [hhemea], 2-hydroxyethanaminium lactate [hel], bis(2-hydroxyethyl)ammonium lactate [bheal], 2-hydroxy-N-(2-hydroxyethyl)-N-methylethanaminium lactate [hhemel] at temperatures (298.15, 313.15, and 328.16) K and pressures ranging from (100 to 1600) kPa was determined. From the experimental solubility data, the Henry's constant of CO 2 for each hydroxyl ammonium ionic liquids was estimated and reported as a function of temperature. Furthermore, enthalpy and entropy of absorption were obtained from estimated Henry's constant. The results showed that the solubility increase with increasing pressure and decrease with increasing temperature and the solubility of CO 2 in these six hydroxyl ammonium ionic liquids was in sequence: [hea] > [bheaa] > [hel] > [bheal] > [hhemel] > [hhemea].

  9. An arc facility for investigating non-LTE thermodynamic and transport phenomena in low and high pressure plasmas

    International Nuclear Information System (INIS)

    Sedghinisab, A.; Eddy, T.L.; Murray, R.T.

    1986-01-01

    This paper discusses a high pressure arc facility modified for computerized control and data acquisition to simplify measurements of non-LTE plasmas. The non-LTE methods have shown that numerous spectral lines and continuum must be accurately, precisely and quickly measured.The instrumentation uses a 1-m monochrometer with programmed wavelength slews and scans; oplasma scans; and monitoring of chamber pressure, current, voltages, and location. Multiple flows of various gases can be provided simultaneously. Plasma self absorption is determined via a concave back mirror and shutter with final alignment via computer plots. The raw data is corrected for absorption, zeroed, centered and smoothed. The net line intensity is then determined and Abeled prior to feeding into LTE or non-LTE analysis methods. Sample results are presented at 0.1,1 and 10 atm

  10. Origin of the pressure-dependent Tc valley in superconducting simple cubic phosphorus

    Science.gov (United States)

    Wu, Xianxin; Jeschke, Harald O.; Di Sante, Domenico; von Rohr, Fabian O.; Cava, Robert J.; Thomale, Ronny

    2018-03-01

    Motivated by recent experiments, we investigate the pressure-dependent electronic structure and electron-phonon (e-ph) coupling for simple cubic phosphorus by performing first-principles calculations within the full potential linearized augmented plane-wave method. As a function of increasing pressure, our calculations show a valley feature in Tc, followed by an eventual decrease for higher pressures. We demonstrate that this Tc valley at low pressures is due to two nearby Lifshitz transitions, as we analyze the band-resolved contributions to the e-ph coupling. Below the first Lifshitz transition, the phonon hardening and shrinking of the γ Fermi surface with s -orbital character results in a decreased Tc with increasing pressure. After the second Lifshitz transition, the appearance of δ Fermi surfaces with 3 d -orbital character generate strong e-ph interband couplings in α δ and β δ channels, and hence lead to an increase of Tc. For higher pressures, the phonon hardening finally dominates, and Tc decreases again. Our study reveals that the intriguing Tc valley discovered in experiment can be attributed to Lifshitz transitions, while the plateau of Tc detected at intermediate pressures appears to be beyond the scope of our analysis. This strongly suggests that aside from e-ph coupling, electronic correlations along with plasmonic contributions may be relevant for simple cubic phosphorus. Our findings hint at the notion that increasing pressure can shift the low-energy orbital weight towards d character, and as such even trigger an enhanced importance of orbital-selective electronic correlations despite an increase of the overall bandwidth.

  11. Thermodynamic and transport properties of gaseous tetrafluoromethane in chemical equilibrium

    Science.gov (United States)

    Hunt, J. L.; Boney, L. R.

    1973-01-01

    Equations and in computer code are presented for the thermodynamic and transport properties of gaseous, undissociated tetrafluoromethane (CF4) in chemical equilibrium. The computer code calculates the thermodynamic and transport properties of CF4 when given any two of five thermodynamic variables (entropy, temperature, volume, pressure, and enthalpy). Equilibrium thermodynamic and transport property data are tabulated and pressure-enthalpy diagrams are presented.

  12. Phase equilibrium measurements and thermodynamic modelling for the system (CO2 + ethyl palmitate + ethanol) at high pressures

    International Nuclear Information System (INIS)

    Gaschi, Priscilla S.; Mafra, Marcos R.; Ndiaye, Papa M.; Corazza, Marcos L.

    2013-01-01

    Graphical abstract: Ethyl palmitate and biodiesel comparison in a pressure–composition diagram for the systems (CO 2 + ethyl palmitate + biodiesel), at different temperatures. Highlights: ► We measured VLE, LLE, and VLLE for the system (CO 2 + ethyl palmitate + ethanol). ► The saturation pressures were obtained using a variable-volume view cell. ► Phase envelope of (CO 2 + ethyl palmitate) is different that (CO 2 + soybean oil biodiesel). ► The experimental data were modeled using PR-vdW2 and PR–WS equations of state. - Abstract: This work reports phase equilibrium measurements for the binary {CO 2 (1) + ethyl palmitate(2)} and ternary {CO 2 (1) + ethyl palmitate(2) + ethanol(3)} systems at high pressures. There is currently great interest in biodiesel production processes involving supercritical and/or pressurized solvents, such as non-catalytic supercritical biodiesel production and enzyme-catalysed biodiesel production. Also, supercritical CO 2 can offer an interesting alternative for glycerol separation in the biodiesel purification step in a water-free process. In this context, the main goal of this work was to investigate the phase behaviour of binary and ternary systems involving CO 2 , a pure constituent of biodiesel ethyl palmitate and ethanol. Experiments were carried out in a high-pressure variable-volume view cell with operating temperatures ranging from (303.15 to 353.15) K and pressures up to 21 MPa. The CO 2 mole fraction ranged from 0.5033 to 0.9913 for the binary {CO 2 (1) + ethyl palmitate(2)} system and from 0.4436 to 0.9712 for ternary system {CO 2 (1) + ethyl palmitate(2) + ethanol(3)} system with ethyl ester to ethanol molar ratios of (1:6), (1:3), and (1:1). For the systems investigated, vapour–liquid (VL), liquid–liquid (LL) and vapour–liquid–liquid (VLL) phase transitions were observed. The experimental data sets were successfully modeled using the Peng–Robinson equation of state with the classical van der Waals

  13. Thermodynamics of self-assembling of mixture of a cationic gemini surfactant and sodium dodecylsulfate in aqueous solution: Calorimetry, conductivity and surface pressure measurements

    International Nuclear Information System (INIS)

    Bai, Guangyue; Wang, Yujie; Ding, Yanhong; Zhuo, Kelei; Wang, Jianji; Bastos, Margarida

    2016-01-01

    Highlights: • ITC provided thermodynamic characterization of self-association of oppositely charged gemini/SDS surfactants. • Phase transitions and corresponding enthalpies were obtained by ITC. • The transitions reflect a change in morphology, supported by Cryo-TEM images. • Conductivity and ITC results show very good agreement. • An asymmetric distribution of surfactants in the aggregates is supported by results. - Abstract: The thermodynamics and phase behavior of mixtures of cationic gemini surfactant decanediyl-α,ω-bis(dodecyldimethylammonium bromide) (12-10-12) and sodium dodecylsulfate (SDS) were studied in the dilute SDS-rich region. The enthalpy of interaction between both surfactant monomers before the critical micelle concentration for the mixture (cmc_m_i_x) was determined by isothermal titration calorimetry (ITC). After the cmc_m_i_x, ITC results exhibited a first process associated with a large endothermic enthalpy change followed by a second one with a very small exothermic enthalpy change. In the same regions, the conductivity curves show an increase in slope after the break, followed by a plateau region, respectively for the two processes. The combined results from the various methodologies used lead us to propose that the first process reflects the formation of non-spherical micelles and the second one the vesicle formation. The area per catanionic complex was obtained through surface pressure measurements, leading to an apparent packing parameter ⩾1. The observed behavior may be rationalized on the basis of the hypothesis that both surfactants distribute asymmetrically in the vesicle bilayers and unevenly in the non-spherical micelle. In order to get structural information Cryo-TEM experiments were performed, which provided images that support this interpretation. From all the information gathered a phase diagram was mapped, including three one-phase regions of spherical micelles, non-spherical micelles and vesicles.

  14. Pressure dependence of critical temperature of bulk FeSe from spin fluctuation theory

    Science.gov (United States)

    Hirschfeld, Peter; Kreisel, Andreas; Wang, Yan; Tomic, Milan; Jeschke, Harald; Jacko, Anthony; Valenti, Roser; Maier, Thomas; Scalapino, Douglas

    2013-03-01

    The critical temperature of the 8K superconductor FeSe is extremely sensitive to pressure, rising to a maximum of 40K at about 10GPa. We test the ability of the current generation of fluctuation exchange pairing theories to account for this effect, by downfolding the density functional theory electronic structure for each pressure to a tight binding model. The Fermi surface found in such a procedure is then used with fixed Hubbard parameters to determine the pairing strength using the random phase approximation for the spin singlet pairing vertex. We find that the evolution of the Fermi surface captured by such an approach is alone not sufficient to explain the observed pressure dependence, and discuss alternative approaches. PJH, YW, AK were supported by DOE DE-FG02-05ER46236, the financial support of MT, HJ, and RV from the DFG Schwerpunktprogramm 1458 is kindly acknowledged.

  15. Temperature and baryon-chemical-potential-dependent bag pressure for a deconfining phase transition

    International Nuclear Information System (INIS)

    Patra, B.K.; Singh, C.P.

    1996-01-01

    We explore the consequences of a bag model developed by Leonidov et al. for the deconfining phase transition in which the bag pressure is made to depend on the temperature and baryon chemical potential in order to ensure the entropy and baryon number conservation at the phase boundary together with the Gibbs construction for an equilibrium phase transition. We show that the bag pressure thus obtained yields an anomalous increasing behavior with the increasing baryon chemical potential at a fixed temperature which defies a physical interpretation. We demonstrate that the inclusion of the perturbative interactions in the QGP phase removes this difficulty. Further consequences of the modified bag pressure are discussed. copyright 1996 The American Physical Society

  16. Thermodynamics of cooperative binding of FAD to human NQO1: Implications to understanding cofactor-dependent function and stability of the flavoproteome.

    Science.gov (United States)

    Clavería-Gimeno, Rafael; Velazquez-Campoy, Adrian; Pey, Angel Luis

    2017-12-15

    The stability of human flavoproteins strongly depends on flavin levels, although the structural and energetic basis of this relationship is poorly understood. Here, we report an in-depth analysis on the thermodynamics of FAD binding to one of the most representative examples of such relationship, NAD(P)H:quinone oxidoreductase 1 (NQO1). NQO1 is a dimeric enzyme that tightly binds FAD, which triggers large structural changes upon binding. A common cancer-associated polymorphism (P187S) severely compromises FAD binding. We show that FAD binding is described well by a thermodynamic model explicitly incorporating binding cooperativity when applied to different sets of calorimetric analyses and NQO1 variants, thus providing insight on the effects in vitro and in cells of cancer-associated P187S, its suppressor mutation H80R and the role of NQO1 C-terminal domain to modulate binding cooperativity and energetics. Furthermore, we show that FAD binding to NQO1 is very sensitive to physiologically relevant environmental conditions, such as the presence of phosphate buffer and salts. Overall, our results contribute to understanding at the molecular level the link between NQO1 stability and fluctuations of FAD levels intracellularly, and supports the notion that FAD binding energetics and cooperativity are fundamentally linked with the dynamic nature of apo-NQO1 conformational ensemble. Copyright © 2017 Elsevier Inc. All rights reserved.

  17. Extended thermodynamics

    CERN Document Server

    Müller, Ingo

    1993-01-01

    Physicists firmly believe that the differential equations of nature should be hyperbolic so as to exclude action at a distance; yet the equations of irreversible thermodynamics - those of Navier-Stokes and Fourier - are parabolic. This incompatibility between the expectation of physicists and the classical laws of thermodynamics has prompted the formulation of extended thermodynamics. After describing the motifs and early evolution of this new branch of irreversible thermodynamics, the authors apply the theory to mon-atomic gases, mixtures of gases, relativistic gases, and "gases" of phonons and photons. The discussion brings into perspective the various phenomena called second sound, such as heat propagation, propagation of shear stress and concentration, and the second sound in liquid helium. The formal mathematical structure of extended thermodynamics is exposed and the theory is shown to be fully compatible with the kinetic theory of gases. The study closes with the testing of extended thermodynamics thro...

  18. Irreversible particle motion in surfactant-laden interfaces due to pressure-dependent surface viscosity

    Science.gov (United States)

    Manikantan, Harishankar; Squires, Todd M.

    2017-09-01

    The surface shear viscosity of an insoluble surfactant monolayer often depends strongly on its surface pressure. Here, we show that a particle moving within a bounded monolayer breaks the kinematic reversibility of low-Reynolds-number flows. The Lorentz reciprocal theorem allows such irreversibilities to be computed without solving the full nonlinear equations, giving the leading-order contribution of surface pressure-dependent surface viscosity. In particular, we show that a disc translating or rotating near an interfacial boundary experiences a force in the direction perpendicular to that boundary. In unbounded monolayers, coupled modes of motion can also lead to non-intuitive trajectories, which we illustrate using an interfacial analogue of the Magnus effect. This perturbative approach can be extended to more complex geometries, and to two-dimensional suspensions more generally.

  19. Theoretical study of pressure dependence of transition temperature of In and Pb

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Priyank, E-mail: priyank-kumar2007@yahoo.co.in [Department of Science, Government Polytechnic, Gandhinagar -382024, Gujarat (India); Bhatt, N. K. [Department of Physics, Sardar Patel University, Vallabh Vidyanagar - 388120, Gujarat (India); Vyas, P. R.; Gohel, V. B. [Department of Physics, School of Science, Gujarat University, Ahmedabad - 380009, Gujarat (India)

    2015-08-28

    Recently proposed structured local pseudopotential (PP) by Fiolhais et al. has been successfully used to compute superconducting state parameters (SSP): electron-phonon coupling strength (λ), Coulomb pseudopotential (μ*), critical temperature (T{sub c}), effective interaction strength (N{sub 0}V), isotopic effect parameter (α) and their pressure dependence of non-transition metals In and Pb as a test case. Pressure dependence of the Debye temperature has been computed by Gruneisen model. Present results are in good agreement with experimental and other theoretical results. Present study has been further extended to estimate volume (critical volume) at which λ=μ*, where Tc and N{sub 0}V becomes zero. The presently used model is found to be transferable at the extreme environment without any adjustment of parameters further alongwith its simplicity and predictivity.

  20. Thermodynamic study of selected monoterpenes

    Czech Academy of Sciences Publication Activity Database

    Štejfa, V.; Fulem, Michal; Růžička, K.; Červinka, C.; Rocha, M.A.A.; Santos, L.M.N.B.F.; Schröder, B.

    2013-01-01

    Roč. 60, MAY (2013), 117-125 ISSN 0021-9614 Institutional support: RVO:68378271 Keywords : monoterpenes * pinene * vapor pressure * heat capacity * vaporization and sublimation enthalpy * ideal - gas thermodynamic Subject RIV: BJ - Thermodynamics Impact factor: 2.423, year: 2013

  1. Thermodynamic properties of a high pressure subcritical UF6He gas volume (irradiated by an external source)

    International Nuclear Information System (INIS)

    Sterritt, D.E.; Lalos, G.T.; Schneider, R.T.

    1976-12-01

    A computer simulation study concerning a compressed fissioning UF 6 gas is presented. The compression is to be achieved by a ballistic piston compressor. Data on UF 6 obtained with this compressor were incorporated in the simulation study. As a neutron source to create the fission events in the compressed gas, a fast burst reactor was considered. The conclusion is that it takes a neutron flux in excess of 10 15 n/cm 2 -s to produce measurable increases in pressure and temperature, while a flux in excess of 10 19 n/cm 2 -s would probably damage the compressor

  2. ZOCO V - a computer code for the calculation of time-dependent spatial pressure distribution in reactor containments

    International Nuclear Information System (INIS)

    Mansfeld, G.; Schally, P.

    1978-06-01

    ZOCO V is a computer code which can calculate the time- and space- dependent pressure distribution in containments of water-cooled nuclear power reactors (both full pressure containments and pressure suppression systems) following a loss-of-coolant accident, caused by the rupture of a main coolant or steam pipe

  3. Nonspecific DNA Binding and Bending by HUαβ: Interfaces of the Three Binding Modes Characterized by Salt Dependent Thermodynamics

    Science.gov (United States)

    Koh, Junseock; Shkel, Irina; Saecker, Ruth M.; Record, M. Thomas

    2011-01-01

    Previous ITC and FRET studies demonstrated that Escherichia coli HUαβ binds nonspecifically to duplex DNA in three different binding modes: a tighter-binding 34 bp mode which interacts with DNA in large (>34 bp) gaps between bound proteins, reversibly bending it 140° and thereby increasing its flexibility, and two weaker, modestly cooperative small-site-size modes (10 bp, 6 bp) useful for filling gaps between bound proteins shorter than 34 bp. Here we use ITC to determine the thermodynamics of these binding modes as a function of salt concentration, and deduce that DNA in the 34 bp mode is bent around but not wrapped on the body of HU, in contrast to specific binding of IHF. Analyses of binding isotherms (8, 15, 34 bp DNA) and initial binding heats (34, 38, 160 bp DNA) reveal that all three modes have similar log-log salt concentration derivatives of the binding constants (Ski) even though their binding site sizes differ greatly; most probable values of Ski on 34 bp or larger DNA are − 7.5 ± 0.5. From the similarity of Ski values, we conclude that binding interfaces of all three modes involve the same region of the arms and saddle of HU. All modes are entropy-driven, as expected for nonspecific binding driven by the polyelectrolyte effect. The bent-DNA 34 bp mode is most endothermic, presumably because of the cost of HU-induced DNA bending, while the 6 bp mode is modestly exothermic at all salt concentrations examined. Structural models consistent with the observed Ski values are proposed. PMID:21513716

  4. Thermodynamic analysis of PBMR plant

    International Nuclear Information System (INIS)

    Sen, S.; Kadiroglu, O.K.

    2002-01-01

    The thermodynamic analysis of a PBMR is presented for various pressures and temperatures values. The design parameters of the components of the power plant are calculated and an optimum cycle for the maximum thermal efficiency is sought for. (author)

  5. Pressure-dependence of the phase transitions and thermal expansion in zirconium and hafnium pyrovanadate

    Energy Technology Data Exchange (ETDEWEB)

    Gallington, Leighanne C.; Hester, Brett R.; Kaplan, Benjamin S. [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332‐0400 (United States); Wilkinson, Angus P., E-mail: angus.wilkinson@chemistry.gatech.edu [School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332‐0400 (United States); School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332‐0245 (United States)

    2017-05-15

    Low or negative thermal expansion (NTE) has been previously observed in members of the ZrP{sub 2}O{sub 7} family at temperatures higher than their order-disorder phase transitions. The thermoelastic properties and phase behavior of the low temperature superstructure and high temperature negative thermal expansion phases of ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} were explored via in situ variable temperature/pressure powder x-ray diffraction measurements. The phase transition temperatures of ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} exhibited a very strong dependence on pressure (∼700 K GPa), with moderate compression suppressing the formation of their NTE phases below 513 K. Compression also reduced the magnitude of the coefficients of thermal expansion in both the positive and negative thermal expansion phases. Additionally, the high temperature NTE phase of ZrV{sub 2}O{sub 7} was found to be twice as stiff as the low temperature positive thermal expansion superstructure (24 and 12 GPa respectively). - Graphical abstract: The temperature at which ZrV{sub 2}O{sub 7} transforms to a phase displaying negative thermal expansion is strongly pressure dependent. The high temperature form of ZrV{sub 2}O{sub 7} is elastically stiffer than the low temperature form. - Highlights: • The order-disorder phase transition temperatures in ZrV{sub 2}O{sub 7} and HfV{sub 2}O{sub 7} are strongly pressure dependent (∼700 K.GPa). • The high temperature (disordered) phase of ZrV{sub 2}O{sub 7} is much stiffer than the ambient temperature (ordered) phase. • Compression reduces the magnitude of the negative thermal expansion in the high temperature phase of ZrV{sub 2}O{sub 7}.

  6. General thermodynamics

    CERN Document Server

    Olander, Donald

    2007-01-01

    The book’s methodology is unified, concise, and multidisciplinary, allowing students to understand how the principles of thermodynamics apply to all technical fields that touch upon this most fundamental of scientific theories. It also offers a rigorous approach to the quantitative aspects of thermodynamics, accompanied by clear explanations to help students transition smoothly from the physical concepts to their mathematical representations

  7. Experimental evaluation of the pressure and temperature dependence of ion-induced nucleation.

    Science.gov (United States)

    Munir, Muhammad Miftahul; Suhendi, Asep; Ogi, Takashi; Iskandar, Ferry; Okuyama, Kikuo

    2010-09-28

    An experimental system for the study of ion-induced nucleation in a SO(2)/H(2)O/N(2) gas mixture was developed, employing a soft x-ray at different pressure and temperature levels. The difficulties associated with these experiments included the changes in physical properties of the gas mixture when temperature and pressure were varied. Changes in the relative humidity (RH) as a function of pressure and temperature also had a significant effect on the different behaviors of the mobility distributions of particles. In order to accomplish reliable measurement and minimize uncertainties, an integrated on-line control system was utilized. As the pressure decreased in a range of 500-980 hPa, the peak concentration of both ions and nanometer-sized particles decreased, which suggests that higher pressure tended to enhance the growth of particles nucleated by ion-induced nucleation. Moreover, the modal diameters of the measured particle size distributions showed a systematic shift to larger sizes with increasing pressure. However, in the temperature range of 5-20 °C, temperature increases had no significant effects on the mobility distribution of particles. The effects of residence time, RH (7%-70%), and SO(2) concentration (0.08-6.7 ppm) on ion-induced nucleation were also systematically investigated. The results show that the nucleation and growth were significantly dependent on the residence time, RH, and SO(2) concentration, which is in agreement with both a previous model and previous observations. This research will be inevitable for a better understanding of the role of ions in an atmospheric nucleation mechanism.

  8. Magnetic field and pressure dependant resistivity behaviour of MnAs

    Science.gov (United States)

    Satya, A. T.; Amaladass, E. P.; Mani, Awadhesh

    2018-04-01

    The studies on the effect of magnetic field and external pressure on temperature dependant electrical resistivity behaviour of polycrystalline MnAs have been reported. At ambient pressure, ρ(T) shows a first order magnetic transition associated with change in sign of the temperature coefficient of resistivity from positive in the ferromagnetic (FM) phase to negative in the paramagnetic (PM) phase. The magneto resistance is negative and shows a peak at the FM transition temperature (T C ). The first order hysteresis width decreases with increase in magnetic field and the intersection of extrapolated linear variations of T C with field for the cooling and warming cycles enabled determination of the tricritical point. At high pressures, ρ(T) displays non monotonic variation exhibiting a low temperature minimum ({T}\\min L) and a high temperature maximum ({T}\\max H) accompanying broad thermal hysteresis above {T}\\min L. It is surmised that spin disorder scattering is responsible for the resistivity behaviour above {T}\\min L and the essential features of ρ(T) are qualitatively explained using Kasuya theoretical model. Below the {T}\\min L, ρ(T) follows linear logarithmic temperature dependence similar to the effect occurring due to Kondo type of scattering of conduction electrons with localised moments.

  9. Pressure dependence of crystal field splitting in Pr pnictides and chalcogenides

    International Nuclear Information System (INIS)

    Schirber, J.E.; Weaver, H.T.; Ginley, D.S.

    1978-01-01

    We have measured the pressure dependence of the Pr nuclear magnetic resonance shift in PrN, PrP, PrSb, PrAs, PrS and PrSe. The shifts in all the pnictides increase while in the chalcogenides the shifts decrease with pressure. The rare earth frequency shift is inversely proportional to the crystal field splitting in the context of the point charge model (PCM) so a decrease would be expected for all of these materials at a rate of 5/3 the volume compressibility. Our values for the pnictides tend to be considerably larger than the PCM value as well as the wrong sign. The chalcogenide values are much nearer in magnitude and are of the right sign for the PCM. Contrary to the report of Guertin et al. we see no anomaly in the pressure dependence of the susceptibility of PrS. The fact that PrN which is reported to be non-metallic also shows the wrong sign for the PCM presents difficulties for various conduction electron explanations for this unexpected behavior of the pnictides

  10. Pressure-dependent {sup 13}C chemical shifts in proteins: origins and applications

    Energy Technology Data Exchange (ETDEWEB)

    Wilton, David J. [University of Sheffield, Department of Molecular Biology and Biotechnology (United Kingdom); Kitahara, Ryo [Ritsumeikan University, College of Pharmaceutical Sciences (Japan); Akasaka, Kazuyuki [Kinki University, Department of Biotechnological Science, School of Biology-Oriented Science and Technology (Japan); Williamson, Mike P. [University of Sheffield, Department of Molecular Biology and Biotechnology (United Kingdom)], E-mail: m.williamson@sheffield.ac.uk

    2009-05-15

    Pressure-dependent {sup 13}C chemical shifts have been measured for aliphatic carbons in barnase and Protein G. Up to 200 MPa (2 kbar), most shift changes are linear, demonstrating pressure-independent compressibilities. CH{sub 3}, CH{sub 2} and CH carbon shifts change on average by +0.23, -0.09 and -0.18 ppm, respectively, due to a combination of bond shortening and changes in bond angles, the latter matching one explanation for the {gamma}-gauche effect. In addition, there is a residue-specific component, arising from both local compression and conformational change. To assess the relative magnitudes of these effects, residue-specific shift changes for protein G were converted into structural restraints and used to calculate the change in structure with pressure, using a genetic algorithm to convert shift changes into dihedral angle restraints. The results demonstrate that residual {sup 13}C{alpha} shifts are dominated by dihedral angle changes and can be used to calculate structural change, whereas {sup 13}C{beta} shifts retain significant dependence on local compression, making them less useful as structural restraints.

  11. Casimir effect and thermodynamics of horizon instabilities

    International Nuclear Information System (INIS)

    Hartnoll, Sean A.

    2004-01-01

    We propose a dual thermodynamic description of a classical instability of generalized black hole spacetimes. From a thermodynamic perspective, the instability is due to negative compressibility in regions where the Casimir pressure is large. The argument indicates how the correspondence between thermodynamic and classical instability for horizons may be extended to cases without translational invariance

  12. Extension of thermophysical and thermodynamic property measurements by laser pulse heating up to 10,000 K. I. Under pressure

    Science.gov (United States)

    Ohse, R. W.

    1990-07-01

    The necessity for increased high-temperature data reliability and extension of thermophysical property measurements up to 5000 K and above are discussed. A new transient-type laser-autoclave technique (LAT) has been developed to extend density and heat capacity measurements of high-temperature multicomponent systems far beyond their melting and boiling points. Pulsed multibeam laser heating is performed in an autoclave under high inert gas pressure to eliminate evaporation. The spherical samples are positioned by containment-free acoustic levitation regardless of their conductive or magnetic properties. Temperature, spectral and total emittances are determined by a new microsecond six-wavelength pyrometer coupled to a fast digital data acquisition system. The density is determined by high resolution microfocus X-ray shadow technique. The heat capacity is obtained from the cooling rate. Further applications are a combination of the laser-autoclave with splat cooling techniques for metastable structure synthesis and amorphous metals research and an extension of the LAT for the study of critical phenomena and the measurement of critical-point temperatures.

  13. Pressure-dependent fragilities for piping components: Pilot study on Davis-Besse Nuclear Power Station

    International Nuclear Information System (INIS)

    Wesley, D.A.; Nakaki, D.K.; Hadidi-Tamjed, H.; Kipp, T.R.

    1990-10-01

    The capacities of four, low-pressure fluid systems to withstand pressures and temperatures above the design levels were established for the Davis-Besse Nuclear Power Station. The results will be used in evaluating the probability of plant damage from Interfacing System Loss of Coolant Accidents (ISLOCA) as part of the probabilistic risk assessment of the Davis-Besse nuclear power station undertaken by EG ampersand G Idaho, Inc. Included in this evaluation are the tanks, heat exchangers, filters, pumps, valves, and flanged connections for each system. The probabilities of failure, as a function of internal pressure, are evaluated as well as the variabilities associated with them. Leak rates or leak areas are estimated for the controlling modes of failure. The pressure capacities for the pipes and vessels are evaluated using limit-state analyses for the various failure modes considered. The capacities are dependent on several factors, including the material properties, modeling assumptions, and the postulated failure criteria. The failure modes for gasketed-flange connections, valves, and pumps do not lend themselves to evaluation by conventional structural mechanics techniques and evaluation must rely primarily on the results from ongoing gasket research test programs and available vendor information and test data. 21 refs., 7 figs., 52 tabs

  14. Thermodynamics of sublimation and solvation for bicyclo-derivatives of 1,3-thiazine

    International Nuclear Information System (INIS)

    Ol’khovich, Marina V.; Blokhina, Svetlana V.; Sharapova, Angelica V.; Perlovich, German L.; Proshin, Alexey N.

    2013-01-01

    Highlights: • Temperature dependencies of saturated vapor pressure of new bicyclo-derivatives were obtained. • Thermodynamic functions of sublimation and solvation were calculated. • The correlations between thermodynamic functions and molecular descriptors are discussed. - Abstract: Temperature dependencies of saturated vapor pressure of novel bicyclo-derivatives of 1,3-thiazine with methoxy- and carbonyl-substituents have been obtained by method of transference by means of an inert gas carrier. Thermodynamic functions of sublimation have been calculated. Correlations between thermodynamic functions of sublimation and thermophysical properties of the substances and molecular descriptors have been established. The enthalpies of solvation of compounds were calculated using the measured values of enthalpies of sublimation and of standard enthalpies of solution in hexane and buffer

  15. Evaluation of thermodynamic and kinetic stability of P-type transparent conducting oxide, SrCu2O2 under various oxygen partial pressures

    International Nuclear Information System (INIS)

    Sugimoto, Takayuki; Yanagawa, Atsumi; Hashimoto, Takuya

    2012-01-01

    Highlights: ▶ Thermodynamic and kinetic stabilities of SrCu 2 O 2 under various P(O 2 ) was estimated. ▶ The reaction rate for decomposition decreased with decreasing temperature and P(O 2 ). ▶ The activation energy for decomposition of SrCu 2 O 2 was estimated to be 66 kJ/mol. ▶ SrCu 2 O 2 showed less stability than those of other transparent p-type semiconductors. - Abstract: Kinetic stability of transparent p-type conducting oxide, SrCu 2 O 2 , has been evaluated by using X-ray diffraction measurement and thermogravimetry. It was revealed that SrCu 2 O 2 decomposed to mixture of CuO and Sr 14 Cu 24 O 41 in air at temperatures above 300 °C. The decomposition reaction rate can be successfully explained by kinetic model assuming first-order chemical reaction. The rate constant can be suppressed with decreasing temperature and oxygen partial pressure. The activation energy for decomposition reaction of SrCu 2 O 2 calculated from Arrhenius plot was 66 kJ/mol, which was lower than those of other transparent p-type semiconductors such as CuAlO 2 and CuGaO 2 . The low decomposition temperature and activation energy for decomposition indicate that chemical stability of SrCu 2 O 2 is far lower than those of other p-type conducting oxides.

  16. Advanced dependent pressure vessel (DPV) nickel-hydrogen spacecraft battery design

    Energy Technology Data Exchange (ETDEWEB)

    Coates, D.K.; Grindstaff, B.; Swaim, O.; Fox, C. [Eagle-Picher Industries, Inc., Joplin, MO (United States). Advanced Systems Operation

    1995-12-31

    The dependent pressure vessel (DPV) nickel-hydrogen (NiH{sub 2}) battery is being developed as a potential spacecraft battery design for both military and commercial satellites. The limitations of standard NiH{sub 2} individual pressure vessel (IPV) flight battery technology are primarily related to the internal cell design and the battery packaging issues associated with grouping multiple cylindrical cells. The DPV cell design offers higher energy density and reduced cost, while retaining the established IPV technology flight heritage and database. The advanced cell design offers a more efficient mechanical, electrical and thermal cell configuration and a reduced parts count. The geometry of the DPV cell promotes compact, minimum volume packaging and weight efficiency. The DPV battery design offers significant cost and weight savings advantages while providing minimal design risks.

  17. Goddard rattler-jamming mechanism for quantifying pressure dependence of elastic moduli of grain packs

    Energy Technology Data Exchange (ETDEWEB)

    Pride, Steven R.; Berryman, James G.

    2009-01-05

    An analysis is presented to show how it is possible for unconsolidated granular packings to obey overall non-Hertzian pressure dependence due to the imperfect and random spatial arrangements of the grains in these packs. With imperfect arrangement, some gaps that remain between grains can be closed by strains applied to the grain packing. As these gaps are closed, former rattler grains become jammed and new stress-bearing contacts are created that increase the elastic stiffness of the packing. By allowing for such a mechanism, detailed analytical expressions are obtained for increases in bulk modulus of a random packing of grains with increasing stress and strain. Only isotropic stress and strain are considered in this analysis. The model is shown to give a favorable fit to laboratory data on variations in bulk modulus due to variations in applied pressure for bead packs.

  18. Concise chemical thermodynamics

    CERN Document Server

    Peters, APH

    2010-01-01

    EnergyThe Realm of ThermodynamicsEnergy BookkeepingNature's Driving ForcesSetting the Scene: Basic IdeasSystem and SurroundingsFunctions of StateMechanical Work and Expanding GasesThe Absolute Temperature Scale Forms of Energy and Their Interconversion Forms of Renewable Energy Solar Energy Wind Energy Hydroelectric Power Geothermal Energy Biomass Energy References ProblemsThe First Law of Thermodynamics Statement of the First Law Reversible Expansion of an Ideal GasConstant-Volume ProcessesConstant-Pressure ProcessesA New Function: EnthalpyRelationship between ?H and ?UUses and Conventions of

  19. THE RELATION BETWEEN MID-PLANE PRESSURE AND MOLECULAR HYDROGEN IN GALAXIES: ENVIRONMENTAL DEPENDENCE

    International Nuclear Information System (INIS)

    Feldmann, Robert; Hernandez, Jose; Gnedin, Nickolay Y.

    2012-01-01

    Molecular hydrogen (H 2 ) is the primary component of the reservoirs of cold, dense gas that fuel star formation in our Galaxy. While the H 2 abundance is ultimately regulated by physical processes operating on small scales in the interstellar medium (ISM), observations have revealed a tight correlation between the ratio of molecular to atomic hydrogen in nearby spiral galaxies and the pressure in the mid-plane of their disks. This empirical relation has been used to predict H 2 abundances in galaxies with potentially very different ISM conditions, such as metal-deficient galaxies at high redshifts. Here, we test the validity of this approach by studying the dependence of the pressure-H 2 relation on environmental parameters of the ISM. To this end, we follow the formation and destruction of H 2 explicitly in a suite of hydrodynamical simulations of galaxies with different ISM parameters. We find that a pressure-H 2 relation arises naturally in our simulations for a variety of dust-to-gas ratios or strengths of the interstellar radiation field in the ISM. Fixing the dust-to-gas ratio and the UV radiation field to values measured in the solar neighborhood results in fair agreement with the relation observed in nearby galaxies with roughly solar metallicity. However, the parameters (slope and normalization) of the pressure-H 2 relation vary in a systematical way with ISM properties. A particularly strong trend is the decrease of the normalization of the relation with a lowering of the dust-to-gas ratio of the ISM. We show how this trend and other properties of the pressure-H 2 relation arise from the atomic-to-molecular phase transition in the ISM caused by a combination of H 2 formation, destruction, and shielding mechanisms.

  20. Temperature dependence of the fracture toughness and the cleavage fracture strength of a pressure vessel steel

    International Nuclear Information System (INIS)

    Kotilainen, H.

    1980-01-01

    A new model for the temperature dependence of the fracture toughness has been sought. It is based on the yielding processes at the crack tip, which are thought to be competitive with fracture. Using this method a good correlation between measured and calculated values of fracture toughness has been found for a Cr-Mo-V pressure vessel steel as well as for A533B. It has been thought that the application of this method can reduce the number of surveillance specimens in nuclear reactors. A method for the determination of the cleavage fracture strength has been proposed. 28 refs

  1. Finite element approximation of flow of fluids with shear-rate- and pressure-dependent viscosity

    Czech Academy of Sciences Publication Activity Database

    Hirn, A.; Lanzendörfer, Martin; Stebel, Jan

    2012-01-01

    Roč. 32, č. 4 (2012), s. 1604-1634 ISSN 0272-4979 R&D Projects: GA ČR GA201/09/0917; GA AV ČR IAA100300802; GA MŠk LC06052 Institutional research plan: CEZ:AV0Z10300504; CEZ:AV0Z10190503 Keywords : non-Newtonian fluid * shear-rate- and pressure-dependent viscosity * finite element method * error analysis Subject RIV: BK - Fluid Dynamics Impact factor: 1.326, year: 2012

  2. Patterns in new dimensionless quantities containing melting temperature, and their dependence on pressure

    Directory of Open Access Journals (Sweden)

    U. WALZER

    1980-06-01

    Full Text Available The relationships existing between melting temperature and other
    macroscopic physical quantities are investigated. A new dimensionless
    quantity Q(1 not containing the Grtineisen parameter proves to be suited for serving in future studies as a tool for the determination of the melting temperature in the outer core of the Earth. The pressure dependence of more general dimensionless quantities Q„ is determined analytically and, for the chemical elements, numerically, too. The patterns of various interesting dimensionless quantities are shown in the Periodic Table and compared.

  3. Charge dependence of the plasma travel length in atmospheric-pressure plasma

    International Nuclear Information System (INIS)

    Yambe, Kiyoyuki; Konda, Kohmei; Masuda, Seiya

    2016-01-01

    Plasma plume is generated using a quartz tube, helium gas, and foil electrode by applying AC high voltage under the atmosphere. The plasma plume is released into the atmosphere from inside of the quartz tube and is seen as the continuous movement of the plasma bullet. The travel length of plasma bullet is defined from plasma energy and force due to electric field. The drift velocity of plasma bullet has the upper limit under atmospheric-pressure because the drift velocity is determined from the balance between electric field and resistive force due to collisions between plasma and air. The plasma plume charge depends on the drift velocity. Consequently, in the laminar flow of helium gas flow state, the travel length of the plasma plume logarithmically depends on the plasma plume charge which changes with both the electric field and the resistive force.

  4. Charge dependence of the plasma travel length in atmospheric-pressure plasma

    Energy Technology Data Exchange (ETDEWEB)

    Yambe, Kiyoyuki; Konda, Kohmei; Masuda, Seiya [Graduate School of Science and Technology, Niigata University, Niigata 950-2181 (Japan)

    2016-06-15

    Plasma plume is generated using a quartz tube, helium gas, and foil electrode by applying AC high voltage under the atmosphere. The plasma plume is released into the atmosphere from inside of the quartz tube and is seen as the continuous movement of the plasma bullet. The travel length of plasma bullet is defined from plasma energy and force due to electric field. The drift velocity of plasma bullet has the upper limit under atmospheric-pressure because the drift velocity is determined from the balance between electric field and resistive force due to collisions between plasma and air. The plasma plume charge depends on the drift velocity. Consequently, in the laminar flow of helium gas flow state, the travel length of the plasma plume logarithmically depends on the plasma plume charge which changes with both the electric field and the resistive force.

  5. THERMODYNAMIC PARAMETERS OF LEAD SULFIDE CRYSTALS IN THE CUBIC PHASE

    Directory of Open Access Journals (Sweden)

    T. O. Parashchuk

    2016-07-01

    Full Text Available Geometric and thermodynamic parameters of cubic PbS crystals were obtained using the computer calculations of the thermodynamic parameters within density functional theory method DFT. Cluster models for the calculation based on the analysis of the crystal and electronic structure. Temperature dependence of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, heat capacity at constant pressure CP and constant volume CV, entropy ΔS were determined on the basis of ab initio calculations of the crystal structure of molecular clusters. Analytical expressions of temperature dependences of thermodynamic parameters which were approximated with quantum-chemical calculation points have been presented. Experimental results compared with theoretically calculated data.

  6. Time-dependent two-temperature chemically non-equilibrium modelling of high-power Ar-N2 pulse-modulated inductively coupled plasmas at atmospheric pressure

    International Nuclear Information System (INIS)

    Tanaka, Yasunori

    2006-01-01

    A time-dependent, two-dimensional, two-temperature and chemical non-equilibrium model was developed for high-power Ar-N 2 pulse-modulated inductively coupled plasmas (PMICPs) at atmospheric pressure. The high-power PMICP is a new technique for sustaining high-power induction plasmas. It can control the plasma temperature and radical densities in the time domain. The PMICP promotes non-equilibrium effects by a sudden application of electric field, even in the high-power density plasmas. The developed model accounts separately for the time-dependent energy conservation equations of electrons and heavy particles. This model also considers reaction heat effects and energy transfer between electrons and heavy particles as well as enthalpy flow resulting from diffusion caused by the particle density gradient. Chemical non-equilibrium effects are also taken into account by solving time-dependent mass conservation equations for each particle, considering diffusion, convection and net production terms resulting from 30 chemical reactions. Transport and thermodynamic properties of Ar-N 2 plasmas are calculated self-consistently using the first order approximation of the Chapman-Enskog method at each position and iteration using the local particle composition, heavy particle temperature and electron temperature. This model is useful to discuss time evolution in temperature, gas flow fields and distribution of chemical species

  7. Atmospheric thermodynamics

    CERN Document Server

    Iribarne, J V

    1973-01-01

    The thermodynamics of the atmosphere is the subject of several chapters in most textbooks on dynamic meteorology, but there is no work in English to give the subject a specific and more extensive treatment. In writing the present textbook, we have tried to fill this rather remarkable gap in the literature related to atmospheric sciences. Our aim has been to provide students of meteorology with a book that can playa role similar to the textbooks on chemical thermodynamics for the chemists. This implies a previous knowledge of general thermodynamics, such as students acquire in general physics courses; therefore, although the basic principles are reviewed (in the first four chapters), they are only briefly discussed, and emphasis is laid on those topics that will be useful in later chapters, through their application to atmospheric problems. No attempt has been made to introduce the thermodynamics of irreversible processes; on the other hand, consideration of heterogeneous and open homogeneous systems permits a...

  8. Thermodynamic holography

    Science.gov (United States)

    Wei, Bo-Bo; Jiang, Zhan-Feng; Liu, Ren-Bao

    2015-01-01

    The holographic principle states that the information about a volume of a system is encoded on the boundary surface of the volume. Holography appears in many branches of physics, such as optics, electromagnetism, many-body physics, quantum gravity, and string theory. Here we show that holography is also an underlying principle in thermodynamics, a most important foundation of physics. The thermodynamics of a system is fully determined by its partition function. We prove that the partition function of a finite but arbitrarily large system is an analytic function on the complex plane of physical parameters, and therefore the partition function in a region on the complex plane is uniquely determined by its values along the boundary. The thermodynamic holography has applications in studying thermodynamics of nano-scale systems (such as molecule engines, nano-generators and macromolecules) and provides a new approach to many-body physics. PMID:26478214

  9. Optical Properties Dependence with Gas Pressure in AlN Films Deposited by Pulsed Laser Ablation

    International Nuclear Information System (INIS)

    Perez, J A; Riascos, H; Caicedo, J C; Cabrera, G; Yate, L

    2011-01-01

    AlN films were deposited by pulsed laser deposition technique (PLD) using an Nd: YAG laser (λ = 1064 nm). The films were deposited in a nitrogen atmosphere as working gas; the target was an aluminum high purity (99.99%). The films were deposited with a laser fluence of 7 J/cm2 for 10 minutes on silicon (100) substrates. The substrate temperature was 300 deg. C and the working pressure was varied from 3 mtorr to 11 mtorr. The thickness measured by profilometer was 150 nm for all films. The crystallinity was observed via XRD pattern, the morphology and composition of the films were studied using scanning electron microscopy (SEM) and Energy Dispersive X-ray analysis (EDX), respectively. The optical reflectance spectra and color coordinates of the films were obtained by optical spectral reflectometry technique in the range of 400 cm-1- 900 cm-1 by an Ocean Optics 2000 spectrophotometer. In this work, a clear dependence of the reflectance, dominant wavelength and color purity was found in terms of the applied pressure to the AlN films. A reduction in reflectance of about 55% when the pressure was increased from 3 mtorr to 11 mtorr was observed. This paper deals with the formation of AlN thin films as promising materials for the integration of SAW devices on Si substrates due to their good piezoelectric properties and the possibility of deposition at low temperature compatible with the manufacturing of Si integrated circuits.

  10. Optical Properties Dependence with Gas Pressure in AlN Films Deposited by Pulsed Laser Ablation

    Energy Technology Data Exchange (ETDEWEB)

    Perez, J A; Riascos, H [Departamento de Fisica, Universidad Tecnologica de Pereira, Grupo plasma Laser y Aplicaciones A.A 097 (Colombia); Caicedo, J C [Grupo pelIculas delgadas, Universidad del Valle, Cali (Colombia); Cabrera, G; Yate, L, E-mail: jcaicedoangulo@gmail.com [Department de Fisica Aplicada i Optica, Universitat de Barcelona, Catalunya (Spain)

    2011-01-01

    AlN films were deposited by pulsed laser deposition technique (PLD) using an Nd: YAG laser ({lambda} = 1064 nm). The films were deposited in a nitrogen atmosphere as working gas; the target was an aluminum high purity (99.99%). The films were deposited with a laser fluence of 7 J/cm2 for 10 minutes on silicon (100) substrates. The substrate temperature was 300 deg. C and the working pressure was varied from 3 mtorr to 11 mtorr. The thickness measured by profilometer was 150 nm for all films. The crystallinity was observed via XRD pattern, the morphology and composition of the films were studied using scanning electron microscopy (SEM) and Energy Dispersive X-ray analysis (EDX), respectively. The optical reflectance spectra and color coordinates of the films were obtained by optical spectral reflectometry technique in the range of 400 cm-1- 900 cm-1 by an Ocean Optics 2000 spectrophotometer. In this work, a clear dependence of the reflectance, dominant wavelength and color purity was found in terms of the applied pressure to the AlN films. A reduction in reflectance of about 55% when the pressure was increased from 3 mtorr to 11 mtorr was observed. This paper deals with the formation of AlN thin films as promising materials for the integration of SAW devices on Si substrates due to their good piezoelectric properties and the possibility of deposition at low temperature compatible with the manufacturing of Si integrated circuits.

  11. Structure and dynamics of water confined in a graphene nanochannel under gigapascal high pressure: dependence of friction on pressure and confinement.

    Science.gov (United States)

    Yang, Lei; Guo, Yanjie; Diao, Dongfeng

    2017-05-31

    Recently, water flow confined in nanochannels has become an interesting topic due to its unique properties and potential applications in nanofluidic devices. The trapped water is predicted to experience high pressure in the gigapascal regime. Theoretical and experimental studies have reported various novel structures of the confined water under high pressure. However, the role of this high pressure on the dynamic properties of water has not been elucidated to date. In the present study, the structure evolution and interfacial friction behavior of water constrained in a graphene nanochannel were investigated via molecular dynamics simulations. Transitions of the confined water to different ice phases at room temperature were observed in the presence of lateral pressure at the gigapascal level. The friction coefficient at the water/graphene interface was found to be dependent on the lateral pressure and nanochannel height. Further theoretical analyses indicate that the pressure dependence of friction is related to the pressure-induced change in the structure of water and the confinement dependence results from the variation in the water/graphene interaction energy barrier. These findings provide a basic understanding of the dynamics of the nanoconfined water, which is crucial in both fundamental and applied science.

  12. Simulation of Cu-Mg metallic glass: Thermodynamics and structure

    DEFF Research Database (Denmark)

    Bailey, Nicholas; Schiøtz, Jakob; Jacobsen, Karsten Wedel

    2004-01-01

    We have obtained effective medium theory interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We have produced low-temperature configurations by cooling from...... the melt at as slow a rate as practical, using constant temperature and pressure molecular dynamics. During the cooling process we have carried out thermodynamic analyses based on the temperature dependence of the enthalpy and its derivative, the specific heat, from which the glass transition temperature...

  13. Structural behavior of Tl-exchanged natrolite at high pressure depending on the composition of pressure-transmitting medium

    Science.gov (United States)

    Seryotkin, Yu. V.; Bakakin, V. V.; Likhacheva, A. Yu.; Dementiev, S. N.; Rashchenko, S. V.

    2017-10-01

    The structural evolution of Tl-exchanged natrolite with idealized formula Tl2[Al2Si3O10]·2H2O, compressed in penetrating (water:ethanol 1:1) and non-penetrating (paraffin) media, was studied up to 4 GPa. The presence of Tl+ with non-bonded electron lone pairs, which can be either stereo-chemically active or passive, determines distinctive features of the high-pressure behavior of the Tl-form. The effective volume of assemblages Tl+(O,H2O) n depends on the E-pairs activity: single-sided coordination correlates with smaller volumes. At ambient conditions, there are two types of Tl positions, only one of them having a nearly single-sided coordination as a characteristic of stereo-activity of the Tl+ E pair. Upon the compression in paraffin, a phase transition occurs: a 5% volume contraction of flexible natrolite framework is accompanied by the conversion of all the Tl+ cations into stereo-chemically active state with a single-sided coordination. This effect requires the reconstruction of all the extra-framework subsystems with the inversion of the cation and H2O positions. The compression in water-containing medium leads to the increase of H2O content up to three molecules pfu through the filling of partly vacant positions. This hinders a single-sided coordination of Tl ions and preserves the configuration of their ion-molecular subsystem. It is likely that the extra-framework subsystem is responsible for the super-structure modulation.

  14. The functional dependence of canopy conductance on water vapor pressure deficit revisited

    Science.gov (United States)

    Fuchs, Marcel; Stanghellini, Cecilia

    2018-03-01

    Current research seeking to relate between ambient water vapor deficit (D) and foliage conductance (g F ) derives a canopy conductance (g W ) from measured transpiration by inverting the coupled transpiration model to yield g W = m - n ln(D) where m and n are fitting parameters. In contrast, this paper demonstrates that the relation between coupled g W and D is g W = AP/D + B, where P is the barometric pressure, A is the radiative term, and B is the convective term coefficient of the Penman-Monteith equation. A and B are functions of g F and of meteorological parameters but are mathematically independent of D. Keeping A and B constant implies constancy of g F . With these premises, the derived g W is a hyperbolic function of D resembling the logarithmic expression, in contradiction with the pre-set constancy of g F . Calculations with random inputs that ensure independence between g F and D reproduce published experimental scatter plots that display a dependence between g W and D in contradiction with the premises. For this reason, the dependence of g W on D is a computational artifact unrelated to any real effect of ambient humidity on stomatal aperture and closure. Data collected in a maize field confirm the inadequacy of the logarithmic function to quantify the relation between canopy conductance and vapor pressure deficit.

  15. Thermodynamic study of aqueous solutions of polyelectrolytes of low and medium charge density without added salt by direct measurement of osmotic pressure

    Energy Technology Data Exchange (ETDEWEB)

    Nagy, Miklos, E-mail: miklosnagy@chem.elte.h [Institute of Chemistry, Department of Physical Chemistry, Laboratory for Colloid and Supermolecular Structures, L. Eoetvoes University, P.O. Box 32 H-1518 Budapest 112 (Hungary)

    2010-03-15

    A special block osmometer has been constructed and applied to a systematic study of poly (vinyl alcohol and vinyl sulphate ester) (PVS) sodium salts in dilute and moderately concentrated salt free aqueous solutions. In order to avoid surely ionic contamination all parts of the equipment that can contact with the polyelectrolyte solutions were made of different kinds of plastics and glass. The pressure range spans from (50 to 1.3 . 10{sup 5}) Pa. The measuring system was found to be appropriate for determination of the molar mass of water soluble polymers, too. Above a certain analytical density of dissociable groups (ADDG) an ion size dependent transition was observed on the reduced osmotic pressure vs. concentration curves. The analysis of the osmotic pressure data has clearly revealed that the dependence of the degree of dissociation on ADDG calculated at zero polyelectrolyte concentration contradicts to 'ion condensation' theory. With increasing polyelectrolyte concentration the degree of dissociation decreased rather steeply but at very low concentrations sharp maximums appeared due either to the change in conformation of these charged macromolecules, or formation of dynamic clusters induced by salting out of neutral parts of the macromolecules by the ionized groups. The applicability of the scaling concept as well as the many possible ways of characterization of non-ideality of polyelectrolyte solutions will be discussed in detail.

  16. Strength and Anisotropy in Tournemire Shale: Temperature, Pressure and Time Dependences

    Science.gov (United States)

    Bonnelye, A.; Schubnel, A.; Zhi, G.; David, C.; Dick, P.

    2017-12-01

    Time and temperature dependent rock deformation has both scientific and socio-economic implications for natural hazards, the oil and gas industry and nuclear waste disposal. During the past decades, most studies on brittle creep have focused on igneous rocks and porous sedimentary rocks. To our knowledge, only few studies have been carried out on the brittle creep behavior of shale. We conducted a series of creep experiments on shale specimens coming from the French Institute for Nuclear Safety (IRSN) underground research laboratory located in Tournemire, France, under two different temperatures (26°C, 75°C) and confining pressures (10 MPa, 80 MPa), for three orientations (σ1along, perpendicular and 45° to bedding). In these long-term experiments (approximately 10 days), stress and strains were recorded continuously, while ultrasonic acoustic velocities were recorded every 1 15 minutes. The brittle creep failure stress of our Tournemire shale samples was systematically observed 50% higher than its short-term peak strength, with larger final axial strain accumulated. During creep, ultrasonic wave velocities first decreased, and then increased gradually. The magnitude of elastic wave velocity variations showed an important orientation and temperature dependence: velocities measured perpendicular to bedding showed increased variation, variation that was enhanced at higher temperature and higher pressure. The case of complete elastic anisotropy reversal was observed for sample deformed perpendicular to bedding, with amount of axial strain needed to reach anisotropy reversal reduced at higher temperature. SEM observations highlight the competition between crack growth, sealing/healing, and possibly mineral rotation, pressure solution or anisotropic compaction during creep defromation. Our study highlights that the short-term peak strength has little meaning in shale material, which can over-consolidate importantly by `plastic' flow. In addition, we show that elastic

  17. Hydrostatic pressure (8 GPa) dependence of electrical resistivity of BaCo{sub 2}As{sub 2} single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Ganguli, Chandreyee; Matsubayashi, Kazuyuki; Ohgushi, Kenya [Institute for Solid State Physics, The University of Tokyo, Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Uwatoko, Yoshiya, E-mail: uwatoko@issp.u-tokyo.ac.jp [Institute for Solid State Physics, The University of Tokyo, Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Kanagaraj, Moorthi [Centre for High Pressure Research, School of Physics, Bharathidasan University, Tiruchirappalli 620024 (India); Arumugam, Sonachalam, E-mail: sarumugam1963@yahoo.com [Centre for High Pressure Research, School of Physics, Bharathidasan University, Tiruchirappalli 620024 (India)

    2013-10-15

    Graphical abstract: - Highlights: • Single crystals of BaCo{sub 2}As{sub 2} were grown by CoAs self-flux method. • We have studied pressure effects (8 GPa) on dc electrical resistivity of BaCo{sub 2}As{sub 2}. • On applied external pressure BaCo{sub 2}As{sub 2} remains a metallic state up to 8 GPa. • Superconductivity is absent in BaCo{sub 2}As{sub 2} because of its proximity to ferromagnetism. - Abstract: The pressure dependence of the electrical resistivity of BaCo{sub 2}As{sub 2} single crystal as a function of temperature was measured at ambient and high pressures up to 8 GPa for the first time using cubic anvil high pressure cell. It is observed that at room temperature the resistivity monotonically decreases with increasing pressure and it remains in the metallic state even at an applied pressure of 8 GPa. From the temperature dependence of the resistivity measurements under pressure, we found that superconductivity is absent up to 8 GPa. The value of the electron's scattering factor (A) is found to be large at ambient pressure and it decreases with the application of pressure, indicating that the substantial electron correlation effect of BaCo{sub 2}As{sub 2} is reduced under pressure, revealing a dramatic change of density of states at the Fermi energy.

  18. Hybrid pressure retarded osmosis-membrane distillation system for power generation from low-grade heat: thermodynamic analysis and energy efficiency.

    Science.gov (United States)

    Lin, Shihong; Yip, Ngai Yin; Cath, Tzahi Y; Osuji, Chinedum O; Elimelech, Menachem

    2014-05-06

    We present a novel hybrid membrane system that operates as a heat engine capable of utilizing low-grade thermal energy, which is not readily recoverable with existing technologies. The closed-loop system combines membrane distillation (MD), which generates concentrated and pure water streams by thermal separation, and pressure retarded osmosis (PRO), which converts the energy of mixing to electricity by a hydro-turbine. The PRO-MD system was modeled by coupling the mass and energy flows between the thermal separation (MD) and power generation (PRO) stages for heat source temperatures ranging from 40 to 80 °C and working concentrations of 1.0, 2.0, and 4.0 mol/kg NaCl. The factors controlling the energy efficiency of the heat engine were evaluated for both limited and unlimited mass and heat transfer kinetics in the thermal separation stage. In both cases, the relative flow rate between the MD permeate (distillate) and feed streams is identified as an important operation parameter. There is an optimal relative flow rate that maximizes the overall energy efficiency of the PRO-MD system for given working temperatures and concentration. In the case of unlimited mass and heat transfer kinetics, the energy efficiency of the system can be analytically determined based on thermodynamics. Our assessment indicates that the hybrid PRO-MD system can theoretically achieve an energy efficiency of 9.8% (81.6% of the Carnot efficiency) with hot and cold working temperatures of 60 and 20 °C, respectively, and a working solution of 1.0 M NaCl. When mass and heat transfer kinetics are limited, conditions that more closely represent actual operations, the practical energy efficiency will be lower than the theoretically achievable efficiency. In such practical operations, utilizing a higher working concentration will yield greater energy efficiency. Overall, our study demonstrates the theoretical viability of the PRO-MD system and identifies the key factors for performance

  19. Characterizing and modeling the pressure- and rate-dependent elastic-plastic-damage behaviors of polypropylene-based polymers

    KAUST Repository

    Pulungan, Ditho Ardiansyah; Yudhanto, Arief; Goutham, Shiva; Lubineau, Gilles; Yaldiz, Recep; Schijve, Warden

    2018-01-01

    Polymers in general exhibit pressure- and rate-dependent behavior. Modeling such behavior requires extensive, costly and time-consuming experimental work. Common simplifications may lead to severe inaccuracy when using the model for predicting

  20. Temperature dependent charge transport studies across thermodynamic glass transition in P3HT:PCBM bulk heterojunction: insight from J-V and impedance spectroscopy

    Science.gov (United States)

    Sarkar, Atri; Rahaman, Abdulla Bin; Banerjee, Debamalya

    2018-03-01

    Temperature dependent charge transport properties of P3HT:PCBM bulk heterojunction are analysed by dc and ac measurements under dark conditions across a wide temperature range of 110-473 K, which includes the thermodynamic glass transition temperature (Tg ˜320 K) of the system. A change from Ohmic conduction to space charge limited current conduction at higher (⩾1.2 V) applied bias voltages above  ⩾200 K is observed from J-V characteristics. From capacitance-voltage (C-V) measurement at room temperature, the occurrence of a peak near the built-in voltage is observed below the dielectric relaxation frequency, originating from the competition between drift and diffusion driven motions of charges. Carrier concentration (N) is calculated from C-V measurements taken at different temperatures. Room temperature mobility values at various applied bias voltages are in accordance with that obtained from transient charge extraction by linearly increasing voltage measurement. Sample impedance is measured over five decades of frequency across temperature range by using lock-in detection. This data is used to extract temperature dependence of carrier mobility (μ), and dc conductivity (σ_dc ) which is low frequency extrapolation of ac conductivity. An activation energy of  ˜126 meV for the carrier hopping process at the metal-semiconductor interface is estimated from temperature dependence of σ_dc . Above T g, μ levels off to a constant value, whereas σ_dc starts to decrease after a transition knee at T g that can be seen as a combined effect of changes in μ and N. All these observed changes across T g can be correlated to enhanced polymer motion above the glass transition.

  1. Thermodynamic study of Eu3+/Eu2+ redox reaction in aqueous solutions at elevated temperatures and pressures by means of cyclic voltametry

    International Nuclear Information System (INIS)

    Bilal, B.A.

    1991-01-01

    The redox potential of the couple Eu 3+ /E 2+ in aqueous NaCl, NaClO 4 and Na 2 SO 4 solutions of different strength and various pH values has been determined by means of cyclic voltammetry up to 458 K and 1 kbar. In all cases reversible voltammograms were obtained. Compared to the redox potential in ClO 4 - solutions of pH 2, no significant shift was observed in Cl-solutions of the same pH, whereas a drastic shift to more negative potentials in solutions of SO 4 2- and in Cl - solutions of higher pH (pH 3-5) was obtained. This indicates a negligible complexation of Eu 3+ by means of Cl - but a strong one by means of OH - and SO 4 2- . An isothermal pressure increase up to 1 kbar led to a shift of only few mV more negative, indicating a small pressure dependence of the change of the partial molar volume (ΔV el ) accompanying the redox reaction, which results in this case only due to the different degrees of electrostriction. A more drastic shift of the redox potential (in the positive direction) results with increasing temperature. The isobaric temperature dependence of the redox potential is described by a two parameter equation which remains valid up to the saturation pressure at 458 K, due to the small pressure effect. ΔS and ΔH of the redox reaction has been determined. (orig.)

  2. ZOCO VI - a computer code to calculate the time- and space-dependent pressure distribution in full pressure containments of water-cooled reactors

    International Nuclear Information System (INIS)

    Mansfeld, G.

    1974-12-01

    ZOCO VI is a computer code to investigate the time and space dependent pressure distribution in full pressure containment of water cooled nuclear power reactors following a loss-of-coolant accident, which is caused by the rupture of a main coolant or steam line. ZOCO VI is an improved version of the computer code ZOCO V with enlarged description of condensing events. (orig.) [de

  3. Pressure dependence of the Raman spectrum, lattice parameters and superconducting critical temperature of MgB2: evidence for pressure-driven phonon-assisted electronic topological transition

    International Nuclear Information System (INIS)

    Goncharov, A.F.; Struzhkin, V.V.

    2003-01-01

    We overview recent high-pressure studies of high-temperature superconductor MgB 2 by Raman scattering technique combined with measurements of superconducting critical temperature T c and lattice parameters up to 57 GPa. An anomalously broadened Raman band at 620 cm -1 is observed and assigned to the in-plane boron stretching E 2g mode. It exhibits a large Grueneisen parameter indicating that the vibration is highly anharmonic. The pressure dependencies of the E 2g mode and T c reveal anomalies at 15-22 GPa (isotope dependent). The anharmonic character of the E 2g phonon mode, its anomalous pressure dependence, and also that for T c are interpreted as a result of a phonon-assisted Lifshitz electronic topological transition

  4. Thermodynamics in Loop Quantum Cosmology

    International Nuclear Information System (INIS)

    Li, L.F.; Zhu, J.Y.

    2009-01-01

    Loop quantum cosmology (LQC) is very powerful to deal with the behavior of early universe. Moreover, the effective loop quantum cosmology gives a successful description of the universe in the semiclassical region. We consider the apparent horizon of the Friedmann-Robertson-Walker universe as a thermodynamical system and investigate the thermodynamics of LQC in the semiclassical region. The effective density and effective pressure in the modified Friedmann equation from LQC not only determine the evolution of the universe in LQC scenario but also are actually found to be the thermodynamic quantities. This result comes from the energy definition in cosmology (the Misner-Sharp gravitational energy) and is consistent with thermodynamic laws. We prove that within the framework of loop quantum cosmology, the elementary equation of equilibrium thermodynamics is still valid.

  5. Thermodynamic properties of cryogenic fluids

    CERN Document Server

    Leachman, Jacob; Lemmon, Eric; Penoncello, Steven

    2017-01-01

    This update to a classic reference text provides practising engineers and scientists with accurate thermophysical property data for cryogenic fluids. The equations for fifteen important cryogenic fluids are presented in a basic format, accompanied by pressure-enthalpy and temperature-entropy charts and tables of thermodynamic properties. It begins with a chapter introducing the thermodynamic relations and functional forms for equations of state, and goes on to describe the requirements for thermodynamic property formulations, needed for the complete definition of the thermodynamic properties of a fluid. The core of the book comprises extensive data tables and charts for the most commonly-encountered cryogenic fluids. This new edition sees significant updates to the data presented for air, argon, carbon monoxide, deuterium, ethane, helium, hydrogen, krypton, nitrogen and xenon. The book supports and complements NIST’s REFPROP - an interactive database and tool for the calculation of thermodynamic propertie...

  6. A scalable variational inequality approach for flow through porous media models with pressure-dependent viscosity

    Science.gov (United States)

    Mapakshi, N. K.; Chang, J.; Nakshatrala, K. B.

    2018-04-01

    Mathematical models for flow through porous media typically enjoy the so-called maximum principles, which place bounds on the pressure field. It is highly desirable to preserve these bounds on the pressure field in predictive numerical simulations, that is, one needs to satisfy discrete maximum principles (DMP). Unfortunately, many of the existing formulations for flow through porous media models do not satisfy DMP. This paper presents a robust, scalable numerical formulation based on variational inequalities (VI), to model non-linear flows through heterogeneous, anisotropic porous media without violating DMP. VI is an optimization technique that places bounds on the numerical solutions of partial differential equations. To crystallize the ideas, a modification to Darcy equations by taking into account pressure-dependent viscosity will be discretized using the lowest-order Raviart-Thomas (RT0) and Variational Multi-scale (VMS) finite element formulations. It will be shown that these formulations violate DMP, and, in fact, these violations increase with an increase in anisotropy. It will be shown that the proposed VI-based formulation provides a viable route to enforce DMP. Moreover, it will be shown that the proposed formulation is scalable, and can work with any numerical discretization and weak form. A series of numerical benchmark problems are solved to demonstrate the effects of heterogeneity, anisotropy and non-linearity on DMP violations under the two chosen formulations (RT0 and VMS), and that of non-linearity on solver convergence for the proposed VI-based formulation. Parallel scalability on modern computational platforms will be illustrated through strong-scaling studies, which will prove the efficiency of the proposed formulation in a parallel setting. Algorithmic scalability as the problem size is scaled up will be demonstrated through novel static-scaling studies. The performed static-scaling studies can serve as a guide for users to be able to select

  7. Negative ion molecule reactions of WF6: evidence for a pressure dependent branching ratio

    International Nuclear Information System (INIS)

    Viggiano, A.A.; Paulson, J.F.

    1984-01-01

    Rate coefficients have been measured in a selected ion flow tube (SIFT) for reactions of several negative ions with WF 6 . With the exception of SF - 5 , all the reactant ions studied having an electron detachment energy less than 3.36 eV reacted rapidly by charge exchange. SF - 5 transferred a fluoride ion producing WF - 7 . Ions with detachment energies greater than 3.36 eV associated rapidly with WF - 6 . Br - , with a detachment energy of 3.36 eV, reacted with WF 6 both by ion-neutral association and by charge exchange. The branching ratio for these two channels was found to depend on temperature and pressure. All these data indicate that the electron affinity of WF 6 is nearly equal to that of Br

  8. Temperature and Pressure Dependence of Signal Amplitudes for Electrostriction Laser-Induced Thermal Acoustics

    Science.gov (United States)

    Herring, Gregory C.

    2015-01-01

    The relative signal strength of electrostriction-only (no thermal grating) laser-induced thermal acoustics (LITA) in gas-phase air is reported as a function of temperature T and pressure P. Measurements were made in the free stream of a variable Mach number supersonic wind tunnel, where T and P are varied simultaneously as Mach number is varied. Using optical heterodyning, the measured signal amplitude (related to the optical reflectivity of the acoustic grating) was averaged for each of 11 flow conditions and compared to the expected theoretical dependence of a pure-electrostriction LITA process, where the signal is proportional to the square root of [P*P /( T*T*T)].

  9. Stochastic thermodynamics

    Science.gov (United States)

    Eichhorn, Ralf; Aurell, Erik

    2014-04-01

    'Stochastic thermodynamics as a conceptual framework combines the stochastic energetics approach introduced a decade ago by Sekimoto [1] with the idea that entropy can consistently be assigned to a single fluctuating trajectory [2]'. This quote, taken from Udo Seifert's [3] 2008 review, nicely summarizes the basic ideas behind stochastic thermodynamics: for small systems, driven by external forces and in contact with a heat bath at a well-defined temperature, stochastic energetics [4] defines the exchanged work and heat along a single fluctuating trajectory and connects them to changes in the internal (system) energy by an energy balance analogous to the first law of thermodynamics. Additionally, providing a consistent definition of trajectory-wise entropy production gives rise to second-law-like relations and forms the basis for a 'stochastic thermodynamics' along individual fluctuating trajectories. In order to construct meaningful concepts of work, heat and entropy production for single trajectories, their definitions are based on the stochastic equations of motion modeling the physical system of interest. Because of this, they are valid even for systems that are prevented from equilibrating with the thermal environment by external driving forces (or other sources of non-equilibrium). In that way, the central notions of equilibrium thermodynamics, such as heat, work and entropy, are consistently extended to the non-equilibrium realm. In the (non-equilibrium) ensemble, the trajectory-wise quantities acquire distributions. General statements derived within stochastic thermodynamics typically refer to properties of these distributions, and are valid in the non-equilibrium regime even beyond the linear response. The extension of statistical mechanics and of exact thermodynamic statements to the non-equilibrium realm has been discussed from the early days of statistical mechanics more than 100 years ago. This debate culminated in the development of linear response

  10. Microalbuminuria in patients with non-insulin-dependent diabetes mellitus relates to nocturnal systolic blood pressure.

    LENUS (Irish Health Repository)

    Mitchell, T H

    2012-02-03

    PURPOSE: Microalbuminuria predicts early mortality in non-insulin-dependent-diabetes mellitus patients (NIDDM). Our objective in the present study was to compare and assess the relationship between 24-hour, day and nocturnal ambulatory blood pressure (BP) and urinary albumin excretion rate (UAE) in microalbuminuric and normoalbuminuric NIDDM and in normal control subjects. PATIENTS AND METHODS: In the present cross-sectional study, 24 hour ambulatory BP (daytime BP and nocturnal BP) and HbA1c were compared in microalbuminuric (n = 10) and nonmicroalbuminuric NIDDM patients (n = 10) and in nondiabetic controls (n = 9). None of the patients were taking antihypertensive agents. RESULTS: In the microlbuminuric group, whereas 24 hour and daytime systolic BP differed significantly from control values (P < 0.025 and P < 0.05 respectively), there was no difference between diabetic groups. However, nocturnal systolic BP in the microalbuminuric group was significantly higher than in the normoalbuminuric diabetic patients (139 vs. 125) (P < 0.05) and a significant difference was also found between the NIDDM patients and the control group (139, 125 vs. 114) (P < 0.025). In multiple regression analysis, only nocturnal systolic BP showed a significant relationship with UAE (P < 0.05). CONCLUSIONS: We suggest that the higher nocturnal systolic blood pressure seen in our microalbuminuric NIDDM patients may contribute to the increased morbidity in this group.

  11. Modern thermodynamics

    CERN Document Server

    Ben-Naim, Arieh

    2017-01-01

    This textbook introduces thermodynamics with a modern approach, starting from four fundamental physical facts (the atomic nature of matter, the indistinguishability of atoms and molecules of the same species, the uncertainty principle, and the existence of equilibrium states) and analyzing the behavior of complex systems with the tools of information theory, in particular with Shannon's measure of information (or SMI), which can be defined on any probability distribution. SMI is defined and its properties and time evolution are illustrated, and it is shown that the entropy is a particular type of SMI, i.e. the SMI related to the phase-space distribution for a macroscopic system at equilibrium. The connection to SMI allows the reader to understand what entropy is and why isolated systems follow the Second Law of Thermodynamics. The Second Llaw is also formulated for other systems, not thermally isolated and even open with respect to the transfer of particles. All the fundamental aspects of thermodynamics are d...

  12. Rate-dependent elastic hysteresis during the peeling of pressure sensitive adhesives.

    Science.gov (United States)

    Villey, Richard; Creton, Costantino; Cortet, Pierre-Philippe; Dalbe, Marie-Julie; Jet, Thomas; Saintyves, Baudouin; Santucci, Stéphane; Vanel, Loïc; Yarusso, David J; Ciccotti, Matteo

    2015-05-07

    The modelling of the adherence energy during peeling of Pressure Sensitive Adhesives (PSA) has received much attention since the 1950's, uncovering several factors that aim at explaining their high adherence on most substrates, such as the softness and strong viscoelastic behaviour of the adhesive, the low thickness of the adhesive layer and its confinement by a rigid backing. The more recent investigation of adhesives by probe-tack methods also revealed the importance of cavitation and stringing mechanisms during debonding, underlining the influence of large deformations and of the related non-linear response of the material, which also intervenes during peeling. Although a global modelling of the complex coupling of all these ingredients remains a formidable issue, we report here some key experiments and modelling arguments that should constitute an important step forward. We first measure a non-trivial dependence of the adherence energy on the loading geometry, namely through the influence of the peeling angle, which is found to be separable from the peeling velocity dependence. This is the first time to our knowledge that such adherence energy dependence on the peeling angle is systematically investigated and unambiguously demonstrated. Secondly, we reveal an independent strong influence of the large strain rheology of the adhesives on the adherence energy. We complete both measurements with a microscopic investigation of the debonding region. We discuss existing modellings in light of these measurements and of recent soft material mechanics arguments, to show that the adherence energy during peeling of PSA should not be associated to the propagation of an interfacial stress singularity. The relevant deformation mechanisms are actually located over the whole adhesive thickness, and the adherence energy during peeling of PSA should rather be associated to the energy loss by viscous friction and by rate-dependent elastic hysteresis.

  13. Heat transfer and thermodynamic performance of convective–radiative cooling double layer walls with temperature-dependent thermal conductivity and internal heat generation

    International Nuclear Information System (INIS)

    Torabi, Mohsen; Zhang, Kaili

    2015-01-01

    Highlights: • First and second laws of thermodynamics have been investigated in a composite wall. • Convective–radiative heat transfer is assumed on both surfaces. • Optimum interface location is calculated to minimize the total entropy generation rate. • Thermal conductivities ratio has great effects on the temperature and entropy generation. - Abstract: Composite geometries have numerous applications in industry and scientific researches. This work investigates the temperature distribution, and local and total entropy generation rates within two-layer composite walls using conjugate convection and radiation boundary conditions. Thermal conductivities of the materials of walls are assumed temperature-dependent. Temperature-dependent internal heat generations are also incorporated into the modeling. The differential transformation method (DTM) is used as an analytical technique to tackle the highly nonlinear system of ordinary differential equations. Thereafter, the local and total entropy generation rates are calculated using the DTM formulated temperature distribution. An exact analytical solution, for the temperature-independent model without radiation effect, is also derived. The correctness and accuracy of the DTM solution are checked against the exact solution. After verification, effects of thermophysical parameters such as location of the interface, convection–conduction parameters, radiation–conduction parameters, and internal heat generations, on the temperature distribution, and both local and total entropy generation rates are examined. To deliver the minimum total entropy generation rate, optimum values for some parameters are also found. Since composite walls are widely used in many fields, the abovementioned investigation is a beneficial tool for many engineering industries and scientific fields to minimize the entropy generation, which is the exergy destruction, of the system

  14. Pressure dependence of Raman modes in the chalcopyrite quaternary alloy AgxCu1-xGaS2

    International Nuclear Information System (INIS)

    Choi, In-Hwan; Yu, Peter Y.

    2000-01-01

    Raman scattering in the chalcopyrite quaternary alloy Ag x Cu 1-x GaS 2 has been studied under high pressure (up to 7 GPa) and at low temperature (50 K) using a diamond anvil high pressure cell for alloy concentrations x=1, 0.75, 0.5, 0.25 and 0. This has allowed us to determine the dependence of their zone-center phonon modes on both pressure and alloy concentration. The resultant phonon pressure coefficients are helpful in understanding the nature of the phonon modes in these chalcopyrites

  15. Social pressure-induced craving in patients with alcohol dependence: application of virtual reality to coping skill training.

    Science.gov (United States)

    Lee, Jung Suk; Namkoong, Kee; Ku, Jeonghun; Cho, Sangwoo; Park, Ji Yeon; Choi, You Kyong; Kim, Jae-Jin; Kim, In Young; Kim, Sun I; Jung, Young-Chul

    2008-12-01

    This study was conducted to assess the interaction between alcohol cues and social pressure in the induction of alcohol craving. Fourteen male patients with alcohol dependence and 14 age-matched social drinkers completed a virtual reality coping skill training program composed of four blocks according to the presence of alcohol cues (x2) and social pressure (x2). Before and after each block, the craving levels were measured using a visual analogue scale. Patients with alcohol dependence reported extremely high levels of craving immediately upon exposure to a virtual environment with alcohol cues, regardless of social pressure. In contrast, the craving levels of social drinkers were influenced by social pressure from virtual avatars. Our findings imply that an alcohol cue-laden environment should interfere with the ability to use coping skills against social pressure in real-life situations.

  16. Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

    International Nuclear Information System (INIS)

    Attarian Shandiz, M.; Gauvin, R.

    2014-01-01

    The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy was modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.

  17. Pressure-dependent electron attachment and breakdown strengths of unitary gases, and synergism of binary gas mixtures: a relationship

    International Nuclear Information System (INIS)

    Hunter, S.R.; Christophorou, L.G.

    1984-04-01

    The relationship between the pressure-dependent electron attachment rate constants (k/sub a/) which have been observed in 1-C 3 F 6 and in several perfluoroalkanes, and the uniform field breakdown strengths (E/N)/sub lim/ in these gases is discussed. Measurements of the pressure dependence of k/sub a/ of OCS in a buffer gas of Ar are presented and the possible pressure dependence of (E/N)/sub lim/ in OCS is discussed. Uniform field breakdown measurements have been performed in C 3 F 8 , n-C 4 F 10 , and SO 2 over a range of gas pressures (3 less than or equal to P/sub T/ less than or equal to 290 kPa) and are reported. All three molecules have been found to possess pressure-dependent (E/N)/sub lim/ values. The various types of synergistic behavior which have been observed in binary gas dielectric mixtures are summarized and discussed. A new mechanism is outlined which can explain the synergism observed in several gas mixtures where the (E/N)/sub lim/ values of the mixutres are greater than those of the individual gas constituents. Model calculations are presented which support this mechanism, and can be used to explain the pressure-dependent synergistic effects which have been reported in 1-C 3 F 6 /SF 6 gas mixture

  18. Ultrasonic determination of the elastic moduli and their pressure dependences in very dense YBa2Cu3O7-x

    International Nuclear Information System (INIS)

    Cankurtaran, M.; Saunders, G.A.; Goretta, K.C.; Poeppel, R.B.

    1991-12-01

    The effects of hydrostatic pressure and temperature have been measured on the velocities of longitudinal and shear ultrasonic waves propagated in a very dense (96% of theoretical density) ceramic specimen of YBa 2 Cu 3 O 7-x . In YBa 2 Cu 3 O 7-x ceramics with such a high density the effects of porosity on the elastic properties should be much reduced. Nevertheless the bulk modulus of this dense material has the same small magnitude (∼ 55GPa) as that measured ultrasonically in much less dense YBa 2 Cu 3 O 7-x ceramics. The temperature dependences of the velocities of longitudinal and shear ultrasonic waves, which have been measured between 10 K and 300 K, show the step-like increase at 200 K on cooling and a similar decrease at 225 K during warming with hysteresis in the range 190 K to 235 K that has previously been observed in less dense ceramics and tentatively attributed to a phase transformation. The pressure dependences of both mode velocities for dense YBa 2 Cu 3 O 7-x ceramic show a pronounced change of slope at a pressure P c . For pressures below and above P c the pressure dependence of ultrasonic velocity is essentially linear. Above the knee, the enormous pressure dependences of the longitudinal mode velocity and hence of the bulk modulus persist. The temperature dependences of pressure derivatives of elastic stiffnesses and bulk modulus have been measured between 250 K and 295 K. The pressure P c at which the kink occurs decreases almost linearly with decreasing temperature and extrapolates to atmospheric pressure at about 220 K

  19. Modeling Thermal Pressurization Around Shallow Dikes Using Temperature-Dependent Hydraulic Properties: Implications for Deformation Around Intrusions

    Science.gov (United States)

    Townsend, Meredith R.

    2018-01-01

    Pressurization and flow of groundwater around igneous intrusions depend in part on the hydraulic diffusivity of the host rocks and processes that enhance diffusivity, such as fracturing, or decrease diffusivity, such as mineral precipitation during chemical alteration. Characterizing and quantifying the coupled effects of alteration, pore pressurization, and deformation have significant implications for deformation around intrusions, geothermal energy, contact metamorphism, and heat transfer at mid-ocean ridges. Fractures around dikes at Ship Rock, New Mexico, indicate that pore pressures in the host rocks exceeded hydrostatic conditions by at least 15 MPa following dike emplacement. Hydraulic measurements and petrographic analysis indicate that mineral precipitation clogged the pores of the host rock, reducing porosity from 0.25 to reducing permeability by 5 orders of magnitude. Field data from Ship Rock are used to motivate and constrain numerical models for thermal pore fluid pressurization adjacent to a meter-scale dike, using temperature-dependent hydraulic properties in the host rock as a proxy for porosity loss by mineral precipitation during chemical alteration. Reduction in permeability by chemical alteration has a negligible effect on pressurization. However, reduction in porosity by mineral precipitation increases fluid pressure by constricting pore volume and is identified as a potentially significant source of pressure. A scaling relationship is derived to determine when porosity loss becomes important; if permeability is low enough, pressurization by porosity loss outweighs pressurization by thermal expansion of fluids.

  20. Statistical thermodynamics

    CERN Document Server

    Schrödinger, Erwin

    1952-01-01

    Nobel Laureate's brilliant attempt to develop a simple, unified standard method of dealing with all cases of statistical thermodynamics - classical, quantum, Bose-Einstein, Fermi-Dirac, and more.The work also includes discussions of Nernst theorem, Planck's oscillator, fluctuations, the n-particle problem, problem of radiation, much more.

  1. Pressure Dependent Decomposition Kinetics of the Energetic Material HMX up to 3.6 GPa

    Energy Technology Data Exchange (ETDEWEB)

    Glascoe, E A; Zaug, J M; Burnham, A K

    2009-05-29

    The effect of pressure on the thermal decomposition rate of the energetic material HMX was studied. HMX was precompressed in a diamond anvil cell (DAC) and heated at various rates. The parent species population was monitored as a function of time and temperature using Fourier transform infrared (FTIR) spectroscopy. Decomposition rates were determined by fitting the fraction reacted to the extended-Prout-Tompkins nucleation-growth model and the Friedman isoconversional method. The results of these experiments and analysis indicate that pressure accelerates the decomposition at low to moderate pressures (i.e. between ambient pressure and 1 GPa) and decelerates the decomposition at higher pressures. The decomposition acceleration is attributed to pressure enhanced autocatalysis whereas the deceleration at high pressures is attributed pressure inhibiting bond homolysis step(s), which would result in an increase in volume. These results indicate that both {beta} and {delta} phase HMX are sensitive to pressure in the thermally induced decomposition kinetics.

  2. Temperature and pressure dependent structural and thermo-physical properties of quaternary CoVTiAl alloy

    Science.gov (United States)

    Yousuf, Saleem; Gupta, Dinesh C.

    2017-09-01

    Investigation of band structure and thermo-physical response of new quaternary CoVTiAl Heusler alloy within the frame work of density functional theory has been analyzed. 100% spin polarization with ferromagnetic stable ground state at the optimized lattice parameter of 6.01 Å is predicted for the compound. Slater-Pauling rule for the total magnetic moment of 3 μB and an indirect semiconducting behavior is also seen for the compound. In order to perfectly analyze the thermo-physical response, the lattice thermal conductivity and thermodynamic properties have been calculated. Thermal effects on some macroscopic properties of CoVTiAl are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the lattice constant, volume expansion coefficient, heat capacities, and Debye temperature with pressure and temperature in the ranges of 0 GPa to 15 GPa and 0 K to 800 K have been obtained.

  3. The impact of pressure-dependent interfacial tension and buoyancy forces upon pressure depletion in virgin hydrocarbon reservoirs

    Energy Technology Data Exchange (ETDEWEB)

    McDougall, S.R.; Mackay, E.J. [Heriot-Watt University, Edinburgh (United Kingdom). Dept. of Petroleum Engineering

    1998-07-01

    This paper describes a combined experimental and theoretical study of the microscopic pore-scale physics characterizing gas and liquid production from hydrocarbon reservoirs during pressure depletion. The primary focus of the study was to examine the complex interactions between interfacial tension and buoyancy forces during gas evolution within a porous medium containing oil, water and gas. A specialized 2-dimensional glass micromodel, capable of operating at pressure in excess of 35 MPa was used to visualize the physical mechanisms governing such microscopic processes. In addition, a 3-dimensional, 3-phase numerical pore-scale simulator was developed that can be used to examine gas evolution over a range of different lengthscales and for a wide range of fluid and rock properties. The model incorporates all of the important physics observed in associated laboratory micromodel experiments, including: embryonic nucleation, supersaturation effects, multiphase diffusion, bubble growth-migration-fragmentation, and three-phase spreading coefficients. The precise pore-scale mechanisms governing gas evolution were found to be far more subtle than earlier models would suggest because of the large variation of gas/oil interfacial tension with pressure. This has a profound effect upon the migration of gas structures during depletion and, in models pertaining to reservoir rock, the process of gas migration is consequently much slower than previously thought. This is the first time that such a phenomena has been modelled at the pore-scale and the implications for production forecasting are thought to be significant. (author)

  4. First-principles study of structural phase transition, electronic, elastic and thermodynamic properties of C15-type Laves phase TiCr2 under pressure

    Science.gov (United States)

    He, Li-Zhi; Zhu, Jun; Zhang, Lin

    2018-02-01

    Phase transition of TiCr2 in C15 (MgCu2), C36 (MgNi2), C14 (MgZn2) structures have been studied by using the projector augmented wave method. It is found that C15-type is the most stable structure, which agrees with the results of Chen et al. At 0 K, the phase boundary of C15 to C36 is 207.79 GPa, and the phase transition from C36 to C14 is 265.61 GPa. Both the transition pressures decrease with increasing temperature. Phonon dispersion and elastic constants are calculated and found that C15-type TiCr2 is mechanically stable according to the elastic stability criteria and phonon dispersion analysis. Moreover, the pressure and temperature dependence of the specific heat, Debye temperature and thermal expansion coefficient are discussed, among them our calculated Debye temperature is consistent with the report of A. sari et al., however, it is far from the results of B. Mayer et al. and Chen et al.

  5. Time-Dependent Drug Administration in Hypertension and its Effect on Blood Pressure Variability

    Directory of Open Access Journals (Sweden)

    Magdás Annamária

    2017-06-01

    Full Text Available Background: Optimizing blood pressure variability seems to represent a new therapeutic target in the management of hypertension. It is emphasized that scheduling at least one antihypertensive agent at bedtime, has the ability to reduce blood pressure.

  6. Time-Dependent Drug Administration in Hypertension and its Effect on Blood Pressure Variability

    OpenAIRE

    Magdás Annamária; Podoleanu Cristian; Tusa Anna-Boróka; Găburoi Adina; Incze Alexandru

    2017-01-01

    Background: Optimizing blood pressure variability seems to represent a new therapeutic target in the management of hypertension. It is emphasized that scheduling at least one antihypertensive agent at bedtime, has the ability to reduce blood pressure.

  7. Surface conductivity dependent dynamic behaviour of an ultrafine atmospheric pressure plasma jet for microscale surface processing

    Energy Technology Data Exchange (ETDEWEB)

    Abuzairi, Tomy [Graduate School of Science and Technology, Shizuoka University, Hamamatsu 432-8561 (Japan); Department of Electrical Engineering, Faculty of Engineering, Universitas Indonesia, Depok 16424 (Indonesia); Okada, Mitsuru [Department of Engineering, Shizuoka University, Hamamatsu 432-8561 (Japan); Bhattacharjee, Sudeep [Department of Physics, Indian Institute of Technology, Kanpur 208016 (India); Nagatsu, Masaaki, E-mail: nagatsu.masaaki@shizuoka.ac.jp [Graduate School of Science and Technology, Shizuoka University, Hamamatsu 432-8561 (Japan); Department of Engineering, Shizuoka University, Hamamatsu 432-8561 (Japan); Research Institute of Electronics, Shizuoka University, Hamamatsu 432-8561 (Japan)

    2016-12-30

    Highlights: • Spatio-temporal behaviors of capillary APPJs are studied for various substrates. • Plasma irradiation area depended on the substrate conductivity and permittivity. • Surface irradiation area was significantly broadened in polymer-like substrate. • Effect of applying a substrate bias on the APPJ irradiation area was investigated. - Abstract: An experimental study on the dynamic behaviour of microcapillary atmospheric pressure plasma jets (APPJs) with 5 μm tip size for surfaces of different conductivity is reported. Electrical and spatio-temporal characteristics of the APPJs are monitored using high voltage probe, current monitor and high speed intensified charge couple device camera. From these experimental results, we presented a simple model to understand the electrical discharge characteristics of the capillary APPJs with double electrodes, and estimated the velocity of the ionization fronts in the jet and the electron density to be 3.5–4.2 km/s and 2–7 × 10{sup 17} m{sup −3}. By analyzing the dynamics of the microcapillary APPJs for different substrate materials, it was found that the surface irradiation area strongly depended on the substrate conductivity and permittivity, especially in the case of polymer-like substrate, surface irradiation area was significantly broadened probably due to the repelling behaviour of the plasma jets from the accumulated electrical charges on the polymer surface. The effect of applying a substrate bias in the range from −900 V to +900 V on the plasma irradiation onto the substrates was also investigated. From the knowledge of the present results, it is helpful for choosing the substrate materials for microscale surface modification.

  8. Surface conductivity dependent dynamic behaviour of an ultrafine atmospheric pressure plasma jet for microscale surface processing

    International Nuclear Information System (INIS)

    Abuzairi, Tomy; Okada, Mitsuru; Bhattacharjee, Sudeep; Nagatsu, Masaaki

    2016-01-01

    Highlights: • Spatio-temporal behaviors of capillary APPJs are studied for various substrates. • Plasma irradiation area depended on the substrate conductivity and permittivity. • Surface irradiation area was significantly broadened in polymer-like substrate. • Effect of applying a substrate bias on the APPJ irradiation area was investigated. - Abstract: An experimental study on the dynamic behaviour of microcapillary atmospheric pressure plasma jets (APPJs) with 5 μm tip size for surfaces of different conductivity is reported. Electrical and spatio-temporal characteristics of the APPJs are monitored using high voltage probe, current monitor and high speed intensified charge couple device camera. From these experimental results, we presented a simple model to understand the electrical discharge characteristics of the capillary APPJs with double electrodes, and estimated the velocity of the ionization fronts in the jet and the electron density to be 3.5–4.2 km/s and 2–7 × 10"1"7 m"−"3. By analyzing the dynamics of the microcapillary APPJs for different substrate materials, it was found that the surface irradiation area strongly depended on the substrate conductivity and permittivity, especially in the case of polymer-like substrate, surface irradiation area was significantly broadened probably due to the repelling behaviour of the plasma jets from the accumulated electrical charges on the polymer surface. The effect of applying a substrate bias in the range from −900 V to +900 V on the plasma irradiation onto the substrates was also investigated. From the knowledge of the present results, it is helpful for choosing the substrate materials for microscale surface modification.

  9. Pressure dependence of side chain 13C chemical shifts in model peptides Ac-Gly-Gly-Xxx-Ala-NH2.

    Science.gov (United States)

    Beck Erlach, Markus; Koehler, Joerg; Crusca, Edson; Munte, Claudia E; Kainosho, Masatsune; Kremer, Werner; Kalbitzer, Hans Robert

    2017-10-01

    For evaluating the pressure responses of folded as well as intrinsically unfolded proteins detectable by NMR spectroscopy the availability of data from well-defined model systems is indispensable. In this work we report the pressure dependence of 13 C chemical shifts of the side chain atoms in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH 2 (Xxx, one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of a number of nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The size of the polynomial pressure coefficients B 1 and B 2 is dependent on the type of atom and amino acid studied. For H N , N and C α the first order pressure coefficient B 1 is also correlated to the chemical shift at atmospheric pressure. The first and second order pressure coefficients of a given type of carbon atom show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure also are weakly correlated. The downfield shifts of the methyl resonances suggest that gauche conformers of the side chains are not preferred with pressure. The valine and leucine methyl groups in the model peptides were assigned using stereospecifically 13 C enriched amino acids with the pro-R carbons downfield shifted relative to the pro-S carbons.

  10. Pressure dependence of the superconducting transition temperature of Rb3C60 up to 20 kbar

    International Nuclear Information System (INIS)

    Bud'ko, S.L.; Meng, R.L.; Chu, C.W.; Hor, P.H.

    1991-01-01

    AC susceptibility measurements of Rb 3 C 60 under hydrostatic pressure up to 20 kbar are reported. The superconducting transition temperature (T c ) decreases linearly under pressure with the pressure derivative dT c /dP = -0.78 K degrees/kbar

  11. Fuel pellets from biomass: The importance of the pelletizing pressure and its dependency on the processing conditions

    DEFF Research Database (Denmark)

    Stelte, Wolfgang; Holm, Jens K.; Sanadi, Anand R.

    2011-01-01

    The aim of the present study was to identify the key factors affecting the pelletizing pressure in biomass pelletization processes. The impact of raw material type, pellet length, temperature, moisture content and particle size on the pressure build up in the press channel of a pellet mill...... act as lubricants, lowering the friction between the biomass and the press channel walls. The effect of moisture content on the pelletizing pressure was dependent on the raw material species. Different particle size fractions, from below 0.5 mm up to 2.8 mm diameter, were tested, and it was shown...

  12. Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

    Science.gov (United States)

    Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei

    2017-11-30

    The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.

  13. Identification of yellow luminescence centers in Be-doped GaN through pressure-dependent studies

    Science.gov (United States)

    Teisseyre, Henryk; Lyons, John L.; Kaminska, Agata; Jankowski, Dawid; Jarosz, Dawid; Boćkowski, Michał; Suchocki, Andrzej; Van de Walle, Chris G.

    2017-06-01

    Effective acceptor doping of wide-band-gap semiconductors is still an outstanding problem. Beryllium has been suggested as a shallow acceptor in GaN, but despite sporadic announcements, Be-induced p-type doping has never been practically realized. Be-doped GaN possesses two luminescence bands; one at 3.38 eV and a second near 2.2 eV at an energy close to that of the parasitic yellow luminescence often found in undoped GaN crystals. We have performed high hydrostatic pressure studies of bulk, Be-doped gallium nitride crystals using the diamond anvil cell technique. We observed a splitting of the yellow luminescence line under hydrostatic pressure into two components, one which is strongly dependent on applied pressure and another whose pressure dependence is more modest. Together with hybrid functional calculations, we attribute the strongly-varying component to the beryllium-oxygen complex. The second component of the yellow luminescence possesses very similar pressure behavior to the yellow luminescence observed in undoped samples grown by the same method, behavior which we find consistent with the CN acceptor. At higher pressure, we observe the vanishing of yellow luminescence and a rapid increase in luminescence intensity of the UV line. We explain this as the pressure-induced transformation of the Be-O complex from a highly localized state with large lattice relaxation to a delocalized state with limited lattice relaxation.

  14. Peaceful nuclear explosions and thermodynamics

    International Nuclear Information System (INIS)

    Prieto, F.E.

    1975-01-01

    Some theoretical advances in the thermodynamics of very high pressures are reviewed. A universal (system-independent) formulation of the thermodynamics is sketched, and some of the equations more frequently used are written in system-independent form. Among these equations are: Hugoniot pressure and temperature as functions of volume; the Mie-Gruneisen equation; and an explicit form for the equation of state. It is also shown that this formalism can be used to interpret and predict results from peaceful nuclear explosions. (author)

  15. Thermodynamic study of selected monoterpenes III

    International Nuclear Information System (INIS)

    Štejfa, Vojtěch; Fulem, Michal; Růžička, Květoslav; Červinka, Ctirad

    2014-01-01

    Highlights: • (−)-trans-Pinane, (+)-Δ-carene, eucalyptol, and limonene were studied. • New thermodynamic data were measured and calculated. • Many of thermodynamic data are reported for the first time. - Abstract: A thermodynamic study of selected monoterpenes, (−)-trans-pinane, (+)-Δ-carene, eucalyptol, (+)-limonene, and (−)-limonene, is presented in this work. The vapor pressure measurements were performed using the static method over the environmentally important temperature range (238 to 308) K. Liquid heat capacities were measured by Tian–Calvet calorimetry in the temperature interval (258 to 355) K. The phase behavior was investigated by differential scanning calorimetry (DSC) from T = 183 K. The thermodynamic properties in the ideal-gas state were calculated by combining statistical thermodynamic and density functional theory (DFT) calculations. Calculated ideal-gas heat capacities and experimental data for vapor pressures and condensed phase heat capacities were treated simultaneously to obtain a consistent thermodynamic description

  16. High-energy components of 'designer gasoline and designer diesel fuel' I. Heat capacities, enthalpy increments, vapor pressures, critical properties, and derived thermodynamic functions for bicyclopentyl between the T=(10 and 600) K

    International Nuclear Information System (INIS)

    Chirico, R.D.; Steele, W.V.

    2004-01-01

    Measurements leading to the calculation of the standard thermodynamic properties for gaseous bicyclopentyl (Chemicals Abstracts registry number [1636-39-1]) are reported. Experimental methods include adiabatic heat-capacity calorimetry, comparative ebulliometry, and differential-scanning calorimetry (d.s.c.). The critical temperature was determined by d.s.c. and the critical pressure and critical density were estimated. Standard molar entropies, standard molar enthalpies, and standard molar Gibbs free energies of formation are reported at selected temperatures between T=(298.15 and 600) K. Formation properties were calculated with a literature value for the enthalpy of combustion in the liquid phase. All results are compared with available literature values

  17. Characterisation of an ion source on the Helix MC Plus noble gas mass spectrometer - pressure dependent mass discrimination

    Science.gov (United States)

    Zhang, X.

    2017-12-01

    Characterisation of an ion source on the Helix MC Plusnoble gas mass spectrometer - pressure dependent mass discrimination Xiaodong Zhang* dong.zhang@anu.edu.au Masahiko Honda Masahiko.honda@anu.edu.au Research School of Earth Sciences, The Australian National University, Canberra, Australia To obtain reliable measurements of noble gas elemental and isotopic abundances in a geological sample it is essential that the mass discrimination (instrument-induced isotope fractionation) of the mass spectrometer remain constant over the working range of noble gas partial pressures. It is known, however, that there are pressure-dependent variations in sensitivity and mass discrimination in conventional noble gas mass spectrometers [1, 2, 3]. In this study, we discuss a practical approach to ensuring that the pressure effect in the Helix MC Plus high resolution, multi-collector noble gas mass spectrometer is minimised. The isotopic composition of atmospheric Ar was measured under a range of operating conditions to test the effects of different parameters on Ar mass discrimination. It was found that the optimised ion source conditions for pressure independent mass discrimination for Ar were different from those for maximised Ar sensitivity. The optimisation can be achieved by mainly adjusting the repeller voltage. It is likely that different ion source settings will be required to minimise pressure-dependent mass discrimination for different noble gases. A recommended procedure for tuning an ion source to reduce pressure dependent mass discrimination will be presented. References: Honda M., et al., Geochim. Cosmochim. Acta, 57, 859 -874, 1993. Burnard P. G., and Farley K. A., Geochemistry Geophysics Geosystems, Volume 1, 2000GC00038, 2000. Mabry J., et al., Journal of Analytical Atomic Spectrometry, 27, 1012 - 1017, 2012.

  18. A thermodynamic and kinetic study of the de- and rehydration of Ca(OH){sub 2} at high H{sub 2}O partial pressures for thermo-chemical heat storage

    Energy Technology Data Exchange (ETDEWEB)

    Schaube, F.; Koch, L. [German Aerospace Center, Institute of Technical Thermodynamics, Pfaffenwaldring 38-40, 70569 Stuttgart (Germany); Woerner, A., E-mail: antje.woerner@dlr.de [German Aerospace Center, Institute of Technical Thermodynamics, Pfaffenwaldring 38-40, 70569 Stuttgart (Germany); Mueller-Steinhagen, H. [German Aerospace Center, Institute of Technical Thermodynamics, Pfaffenwaldring 38-40, 70569 Stuttgart (Germany)

    2012-06-20

    Highlights: Black-Right-Pointing-Pointer Investigation of the thermodynamic equilibrium and reaction enthalpy of 'Ca(OH){sub 2} {r_reversible} CaO + H{sub 2}O'. Black-Right-Pointing-Pointer Investigation of the reaction kinetics of the dehydration of Ca(OH){sub 2} at partial pressures up to 956 mbar. Black-Right-Pointing-Pointer Investigation of the reaction kinetics of the rehydration of Ca(OH){sub 2} at partial pressures up to 956 mbar. - Abstract: Heat storage technologies are used to improve energy efficiency of power plants and recovery of process heat. Storing thermal energy by reversible thermo-chemical reactions offers a promising option for high storage capacities especially at high temperatures. Due to its low material cost, the use of the reversible reaction Ca(OH){sub 2} Rightwards-Harpoon-Over-Leftwards-Harpoon CaO + H{sub 2}O has been proposed. This paper reports on the physical properties such as heat capacity, thermodynamic equilibrium, reaction enthalpy and kinetics. To achieve high reaction temperatures, high H{sub 2}O partial pressures are required. Therefore the cycling stability is confirmed for H{sub 2}O partial pressures up to 95.6 kPa and the dehydration and hydration kinetics are studied. Quantitative data are collected and expressions are derived which are in good agreement with the presented measurements. At 1 bar H{sub 2}O partial pressure the expected equilibrium temperature is 505 Degree-Sign C and the reaction enthalpy is 104.4 kJ/mol.

  19. Thermodynamic origin of nonimaging optics

    Science.gov (United States)

    Jiang, Lun; Winston, Roland

    2016-10-01

    Nonimaging optics is the theory of thermodynamically efficient optics and as such depends more on thermodynamics than on optics. Hence, in this paper, a condition for the "best" design is proposed based on purely thermodynamic arguments, which we believe has profound consequences for the designs of thermal and even photovoltaic systems. This way of looking at the problem of efficient concentration depends on probabilities, the ingredients of entropy and information theory, while "optics" in the conventional sense recedes into the background. Much of the paper is pedagogical and retrospective. Some of the development of flowline designs will be introduced at the end and the connection between the thermodynamics and flowline design will be graphically presented. We will conclude with some speculative directions of where the ideas might lead.

  20. Study of the pressure dependence of dielectric properties of ionic crystals with the exchange-charge model

    Energy Technology Data Exchange (ETDEWEB)

    Batana, A; Faour, J

    1987-03-01

    The formalism of the exchange-charge model (ECM) is extended for studying the pressure dependence of the static dielectric constant and the volume dependence of the effective ionic charge for b.c.c. lattices. Calculated values for CsCl, CsBr, CsI, and TlBr together with the simple shell model values and experimental values are listed and discussed.

  1. Estimation of Time Dependent Properties from Surface Pressure in Open Cavities

    Science.gov (United States)

    2008-02-01

    static pressure of the cavity. The stagnation and static pressures are measured separately with Druck Model DPI 145 pressure transducers (with a quoted...interacting with the ZNMF actuator jets, the 2D shape of the vortical structures transform to a 3D shape with spanwise vortical structures. These...Therefore, the pressure gradient in the d direction is dd ° 3d Substituting Equation (5.3) into Equation (5.5) results in ^l = PJk(e^-Re^)/c^ (5.6

  2. Pressure dependence of backbone chemical shifts in the model peptides Ac-Gly-Gly-Xxx-Ala-NH2.

    Science.gov (United States)

    Erlach, Markus Beck; Koehler, Joerg; Crusca, Edson; Kremer, Werner; Munte, Claudia E; Kalbitzer, Hans Robert

    2016-06-01

    For a better understanding of nuclear magnetic resonance (NMR) detected pressure responses of folded as well as unstructured proteins the availability of data from well-defined model systems are indispensable. In this work we report the pressure dependence of chemical shifts of the backbone atoms (1)H(α), (13)C(α) and (13)C' in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH2 (Xxx one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of these nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The polynomial pressure coefficients B 1 and B 2 are dependent on the type of amino acid studied. The coefficients of a given nucleus show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure are also weakly correlated.

  3. Pressure dependence of backbone chemical shifts in the model peptides Ac-Gly-Gly-Xxx-Ala-NH{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Erlach, Markus Beck; Koehler, Joerg [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany); Crusca, Edson [University of São Paulo, Physics Institute of São Carlos (Brazil); Kremer, Werner [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany); Munte, Claudia E. [University of São Paulo, Physics Institute of São Carlos (Brazil); Kalbitzer, Hans Robert, E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany)

    2016-06-15

    For a better understanding of nuclear magnetic resonance (NMR) detected pressure responses of folded as well as unstructured proteins the availability of data from well-defined model systems are indispensable. In this work we report the pressure dependence of chemical shifts of the backbone atoms {sup 1}H{sup α}, {sup 13}C{sup α} and {sup 13}C′ in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH{sub 2} (Xxx one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of these nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The polynomial pressure coefficients B{sub 1} and B{sub 2} are dependent on the type of amino acid studied. The coefficients of a given nucleus show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure are also weakly correlated.Graphical Abstract.

  4. Pronounced low-frequency vibrational thermal transport in C60 fullerite realized through pressure-dependent molecular dynamics simulations

    Science.gov (United States)

    Giri, Ashutosh; Hopkins, Patrick E.

    2017-12-01

    Fullerene condensed-matter solids can possess thermal conductivities below their minimum glassy limit while theorized to be stiffer than diamond when crystallized under pressure. These seemingly disparate extremes in thermal and mechanical properties raise questions into the pressure dependence on the thermal conductivity of C60 fullerite crystals, and how the spectral contributions to vibrational thermal conductivity changes under applied pressure. To answer these questions, we investigate the effect of strain on the thermal conductivity of C60 fullerite crystals via pressure-dependent molecular dynamics simulations under the Green-Kubo formalism. We show that the thermal conductivity increases rapidly with compressive strain, which demonstrates a power-law relationship similar to their stress-strain relationship for the C60 crystals. Calculations of the density of states for the crystals under compressive strains reveal that the librational modes characteristic in the unstrained case are diminished due to densification of the molecular crystal. Over a large compression range (0-20 GPa), the Leibfried-Schlömann equation is shown to adequately describe the pressure dependence of thermal conductivity, suggesting that low-frequency intermolecular vibrations dictate heat flow in the C60 crystals. A spectral decomposition of the thermal conductivity supports this hypothesis.

  5. Position-dependency of Fuel Pin Homogenization in a Pressurized Water Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Heo, Woong; Kim, Yonghee [Korea Advanced Institute of Science and Technolgy, Daejeon (Korea, Republic of)

    2016-05-15

    By considering the multi-physics effects more comprehensively, it is possible to acquire precise local parameters which can result in a more accurate core design and safety assessment. A conventional approach of the multi-physics neutronics calculation for the pressurized water reactor (PWR) is to apply nodal methods. Since the nodal methods are basically based on the use of assembly-wise homogenized parameters, additional pin power reconstruction processes are necessary to obtain local power information. In the past, pin-by-pin core calculation was impractical due to the limited computational hardware capability. With the rapid advancement of computer technology, it is now perhaps quite practical to perform the direct pin-by-pin core calculation. As such, fully heterogeneous transport solvers based on both stochastic and deterministic methods have been developed for the acquisition of exact local parameters. However, the 3-D transport reactor analysis is still challenging because of the very high computational requirement. Position-dependency of the fuel pin homogenized cross sections in a small PWR core has been quantified via comparison of infinite FA and 2-D whole core calculations with the use of high-fidelity MC simulations. It is found that the pin environmental affect is especially obvious in FAs bordering the baffle reflector regions. It is also noted that the downscattering cross section is rather sensitive to the spectrum changes of the pins. It is expected that the pinwise homogenized cross sections need to be corrected somehow for accurate pin-by-pin core calculations in the peripheral region of the reactor core.

  6. Neonatal oxidative stress depends on oxygen blood pressure in umbilical artery.

    Science.gov (United States)

    Proietti, F; De Bernardo, G; Longini, M; Sordino, D; Scaramuzzini, G; Tataranno, M L; Belvisi, E; Bazzini, F; Perrone, S; Buonocore, G

    2016-01-01

    With advancing gestation, partial pressure of oxygen (pO2) and pH fall significantly. Hypoxia is a main factor inducing free radical generation and thereby oxidative stress (OS). Placental and fetal tissue response when oxygen becomes restricted is complex and partially known. We tested the hypothesis that changes in umbilical artery and vein blood gas concentrations modulate OS occurrence in the newborn. Seventy umbilical artery and vein plasma samples were collected from healthy term newborns immediately after delivery. F2 Isoprostanes (F2-Isop) were measured in all samples as reliable markers of lipid peroxidation. Significantly lower pCO2 and higher pO2 and pH were found in umbilical vein than in artery, as expected. A positive correlation was detected between pH and pO2 only in umbilical artery (p=0.019). F2-Isop levels were no different between artery and vein in cord blood. Significant correlations were found between F2-Isop and pCO2 (p=0.025) as well as between F2-Isop and pH in umbilical vein (p=0.027). F2-Isop correlated with pCO2 (p=0.007) as well as with pO2 values (p=0.005) in umbilical artery blood. Oxidative stress (OS) in newborns depends on oxygen concentrations in umbilical artery. OS biomarkers significantly correlate with pO2 and in umbilical artery but not in umbilical vein. In normoxic conditions fetal-maternal gas exchanges occurring in placenta re-establish normal higher oxygen levels in umbilical vein than artery, with a normal production of free radicals without any deleterious effects.

  7. Human cerebral venous outflow pathway depends on posture and central venous pressure

    Science.gov (United States)

    Gisolf, J; van Lieshout, J J; van Heusden, K; Pott, F; Stok, W J; Karemaker, J M

    2004-01-01

    Internal jugular veins are the major cerebral venous outflow pathway in supine humans. In upright humans the positioning of these veins above heart level causes them to collapse. An alternative cerebral outflow pathway is the vertebral venous plexus. We set out to determine the effect of posture and central venous pressure (CVP) on the distribution of cerebral outflow over the internal jugular veins and the vertebral plexus, using a mathematical model. Input to the model was a data set of beat-to-beat cerebral blood flow velocity and CVP measurements in 10 healthy subjects, during baseline rest and a Valsalva manoeuvre in the supine and standing position. The model, consisting of 2 jugular veins, each a chain of 10 units containing nonlinear resistances and capacitors, and a vertebral plexus containing a resistance, showed blood flow mainly through the internal jugular veins in the supine position, but mainly through the vertebral plexus in the upright position. A Valsalva manoeuvre while standing completely re-opened the jugular veins. Results of ultrasound imaging of the right internal jugular vein cross-sectional area at the level of the laryngeal prominence in six healthy subjects, before and during a Valsalva manoeuvre in both body positions, correlate highly with model simulation of the jugular cross-sectional area (R2 = 0.97). The results suggest that the cerebral venous flow distribution depends on posture and CVP: in supine humans the internal jugular veins are the primary pathway. The internal jugular veins are collapsed in the standing position and blood is shunted to an alternative venous pathway, but a marked increase in CVP while standing completely re-opens the jugular veins. PMID:15284348

  8. Anomalous pressure dependence of the superconducting transition temperature in the β-Pyrochlore KOs2O6

    Science.gov (United States)

    Miyoshi, Kiyotaka; Takaichi, Yuta; Takeuchi, Jun

    2009-03-01

    DC magnetic measurements have been performed for β-pyrochlore superconductor KOs2O6 (Tc = 9.6 K) under pressure for the precise determination of the pressure dependence of Tc, using a miniature diamond anvil cell combined with a commercial SQUID magnetometer. It is found that the critical temperature Tc shows a maximum of ~10 K at P=0.5 GPa. The maximum of Tc is higher than that for CsOs2O6 and RbOs2O6, in both of which Tc is known to increase and saturate at Tcm = 8.8 K by the application of pressure, suggesting the enhanced superconductivity due to the rattling of K ions in an oversized cage of Os-O network. For the further application of pressure, Tc decreases linearly but the decreasing rate appears to be suddenly changed at P~2 GPa and Tc~8 K. The sharp bend of the Tc — P line probably corresponds to the transition concerning to the rattling motion which occurs at Tp=7.5 K at ambient pressure, suggesting the positive pressure dependence of Tp.

  9. A prospective study of glomerular filtration rate and arterial blood pressure in insulin-dependent diabetics with diabetic nephropathy

    DEFF Research Database (Denmark)

    Parving, H H; Smidt, U M; Friisberg, B

    1981-01-01

    Glomerular filtration rate (GFR, single bolus 51Cr-EDTA technique), serum creatinine, proteinuria and arterial blood pressure have been measured prospectively in 14 young onset insulin-dependent diabetics selected by of persistent proteinuria (greater than 0.5 g/day) secondary to diabetic...... in arterial blood pressure to a hypertensive level is an early feature of diabetic nephropathy in young insulin-dependent diabetics....... and 112/mumol/l (NS), proteinuria increased from 1.8 to 3.3 g/day (p less than 0.001) and arterial blood pressure rose from 132/88 to 153/101 mmHg (p less than 0.001). Glomerular filtration rate decreased linearly with time (slope = -0.75, r = 0.99, p less than 0.001) by a mean of 0.75 ml/min/month (range...

  10. Preparation of TiO sub 2 nanoparticles by pulsed laser ablation: Ambient pressure dependence of crystallization

    CERN Document Server

    Matsubara, M; Yamaki, T; Itoh, H; Abe, H

    2003-01-01

    Pulsed laser ablation (PLA) with a KrF excimer laser was used to prepare fine particles of titanium dioxide (TiO sub 2). The ablation in an atmosphere of Ar and O sub 2 (5:5) at total pressures of >= 1 Torr led to the formation of TiO sub 2 nanoparticles composed of anatase and rutile structures without any suboxides. The weight fraction of the rutile/anatase crystalline phases was dependent on the pressure of the Ar/O sub 2 gas. The TiO sub 2 nanoparticles had a spherical shape and their size, ranging from 10 and 14 nm, also appeared to be dependent on the ambient pressure. (author)

  11. A short note on $L^q$ theory for Stokes problem with a pressure-dependent viscosity

    Czech Academy of Sciences Publication Activity Database

    Mácha, Václav

    2016-01-01

    Roč. 66, č. 2 (2016), s. 317-329 ISSN 0011-4642 R&D Projects: GA ČR GA13-00522S Institutional support: RVO:67985840 Keywords : Stokes problem * Lq theory * pressure-dependent viscosity Subject RIV: BA - General Mathematics Impact factor: 0.364, year: 2016 http://hdl.handle.net/10338.dmlcz/145726

  12. A method of measuring the conductivity of air-sensitive substances in dependence on pressure (alkali metal anthracene addition compounds)

    International Nuclear Information System (INIS)

    Konrad Luehder, Konrad

    1996-01-01

    The conductivity of alkali anthracene addition compounds of the general formula M x (atc) with x=2.0 and = 1.5 was measured in dependence on pressure up to 400 MPa, shoving values in the range of 10 -8 S/cm. A suitable apparatus is described. (authors)

  13. Ecosystem thermodynamics

    International Nuclear Information System (INIS)

    Gomez Palacio, German Rau

    1998-01-01

    Ecology is no more a descriptive and self-sufficient science. Many viewpoints are needed simultaneously to give a full coverage of such complex systems: ecosystems. These viewpoints come from physics, chemistry, and nuclear physics, without a new far from equilibrium thermodynamics and without new mathematical tools such as catastrophe theory, fractal theory, cybernetics and network theory, the development of ecosystem science would never have reached the point of today. Some ideas are presented about the importance that concept such as energy, entropy, exergy information and none equilibrium have in the analysis of processes taking place in ecosystems

  14. Detonation Jet Engine. Part 1--Thermodynamic Cycle

    Science.gov (United States)

    Bulat, Pavel V.; Volkov, Konstantin N.

    2016-01-01

    We present the most relevant works on jet engine design that utilize thermodynamic cycle of detonative combustion. The efficiency advantages of thermodynamic detonative combustion cycle over Humphrey combustion cycle at constant volume and Brayton combustion cycle at constant pressure were demonstrated. An ideal Ficket-Jacobs detonation cycle, and…

  15. Pressure-dependent ground states and fermiology in β- ( BDA-TTP ) 2 M Cl4 ( M=Fe,Ga )

    Science.gov (United States)

    Choi, E. S.; Graf, D.; Brooks, J. S.; Yamada, J.; Akutsu, H.; Kikuchi, K.; Tokumoto, M.

    2004-07-01

    We have investigated pressure- and magnetic-field-dependent electrical transport properties in the charge transfer salts β-(BDA-TTP)2MCl4(M=Fe,Ga) , both of which show a metal-insulator (MI) transition around 120K at ambient pressure. The zero field temperature-pressure phase diagrams of the two compounds are quite similar; the MI transition temperature decreases with pressure, and superconductivity is observed in both the magnetic and non-magnetic compounds above ˜4.5kbar . Likewise, Shubnikov-de Haas effect measurements show nearly identical Fermi surfaces. These similarities suggest that the magnetic interaction J between the conduction electrons and the magnetic moments in β-(BDA-TTP)2FeCl4 is small. Nevertheless, magnetoresistance measurements show remarkable differences and reveal that magnetic interactions with the conduction electrons are still effective in M=Fe compounds.

  16. Anomalous composition dependence of the band gap pressure coefficients in In-containing nitride semiconductors

    DEFF Research Database (Denmark)

    Gorczyca, I.; Kamińska, A.; Staszczak, G.

    2010-01-01

    The pressure-induced changes in the electronic band structures of In-containing nitride alloys, InxGa1-xN and InxAl1-xN are examined experimentally as well as by ab initio calculations. It is found that the band gap pressure coefficients, dEg/dp, exhibit very large bowing with x, and calculations...

  17. The dependence of molecular transmembrane electrotransfer efficiency on medium conductivity and osmotic pressure

    OpenAIRE

    Jakutavičiūtė, Milda; Ruzgys, Paulius; Šatkauskas, Saulius

    2014-01-01

    The electrotransfer efficiency was evaluated for different external medium conductivities, osmotic pressures and electric pulse voltages. It was found that increase in conductivity or decrease in electric pulse strength decreases electrotransfer efficiency. Decrease in osmotic pressure tends to decrease electrotransfer efficiency.

  18. A Passive Flow-rate Regulator Using Pressure-dependent Autonomous Deflection of Parallel Membrane Valves

    International Nuclear Information System (INIS)

    Il, Doh; Cho, Young-Ho

    2009-01-01

    We present a passive flow-rate regulator, capable to compensate inlet pressure variation and to maintain a constant flow-rate for precise liquid control. Deflection of the parallel membrane valves in the passive flowrate regulator adjusts fluidic resistance according to inlet fluid pressure without any external energy. Compared to previous passive flow-rate regulators, the present device achieves precision flow regulation functions at the lower threshold compensation pressure of 20kPa with the simpler structure. In the experimental study, the fabricated device achieves the constant flow-rate of 6.09±0.32 μl/s over the inlet pressure range of 20∼50 kPa. The present flow-rate regulator having simple structure and lower compensation pressure level demonstrates potentials for use in integrated micropump systems

  19. Pressure dependence of the refractive index in wurtzite and rocksalt indium nitride

    Energy Technology Data Exchange (ETDEWEB)

    Oliva, R. [Institut Jaume Almera, Consell Superior d' Investigacions Científiques (CSIC), Lluís Solé i Sabarís s.n., 08028 Barcelona, Catalonia (Spain); MALTA-Consolider Team, Departament de Física Aplicada, ICMUV, Universitat de València, c/Dr. Moliner 50, 46100 Burjassot, València (Spain); Segura, A. [MALTA-Consolider Team, Departament de Física Aplicada, ICMUV, Universitat de València, c/Dr. Moliner 50, 46100 Burjassot, València (Spain); Ibáñez, J., E-mail: jibanez@ictja.csic.es; Artús, L. [Institut Jaume Almera, Consell Superior d' Investigacions Científiques (CSIC), Lluís Solé i Sabarís s.n., 08028 Barcelona, Catalonia (Spain); Yamaguchi, T.; Nanishi, Y. [Faculty of Science and Engineering, Ritsumeikan University, Shiga 525-8577 (Japan)

    2014-12-08

    We have performed high-pressure Fourier transform infrared reflectance measurements on a freestanding InN thin film to determine the refractive index of wurtzite InN and its high-pressure rocksalt phase as a function of hydrostatic pressure. From a fit to the experimental refractive-index curves including the effect of the high-energy optical gaps, phonons, free carriers, and the direct (fundamental) band-gap in the case of wurtzite InN, we obtain pressure coefficients for the low-frequency (electronic) dielectric constant ε{sub ∞}. Negative pressure coefficients of −8.8 × 10{sup −2 }GPa{sup −1} and −14.8 × 10{sup −2 }GPa{sup −1} are obtained for the wurtzite and rocksalt phases, respectively. The results are discussed in terms of the electronic band structure and the compressibility of both phases.

  20. Pressure dependence of the refractive index in wurtzite and rocksalt indium nitride

    International Nuclear Information System (INIS)

    Oliva, R.; Segura, A.; Ibáñez, J.; Artús, L.; Yamaguchi, T.; Nanishi, Y.

    2014-01-01

    We have performed high-pressure Fourier transform infrared reflectance measurements on a freestanding InN thin film to determine the refractive index of wurtzite InN and its high-pressure rocksalt phase as a function of hydrostatic pressure. From a fit to the experimental refractive-index curves including the effect of the high-energy optical gaps, phonons, free carriers, and the direct (fundamental) band-gap in the case of wurtzite InN, we obtain pressure coefficients for the low-frequency (electronic) dielectric constant ε ∞ . Negative pressure coefficients of −8.8 × 10 −2  GPa −1 and −14.8 × 10 −2  GPa −1 are obtained for the wurtzite and rocksalt phases, respectively. The results are discussed in terms of the electronic band structure and the compressibility of both phases

  1. Change in cap rock porosity triggered by pressure and temperature dependent CO2–water–rock interactions in CO2 storage systems

    Directory of Open Access Journals (Sweden)

    Christina Hemme

    2017-03-01

    Full Text Available Carbon capture and storage in deep geological formations is a method to reduce greenhouse gas emissions. Supercritical CO2 is injected into a reservoir and dissolves in the brine. Under the impact of pressure and temperature (P–T the aqueous species of the CO2-acidified brine diffuse through the cap rock where they trigger CO2–water–rock interactions. These geochemical reactions result in mineral dissolution and precipitation along the CO2 migration path and are responsible for a change in porosity and therefore for the sealing capacity of the cap rock. This study focuses on the diffusive mass transport of CO2 along a gradient of decreasing P–T conditions. The process is retraced with a one-dimensional hydrogeochemical reactive mass transport model. The semi-generic hydrogeochemical model is based on chemical equilibrium thermodynamics. Based on a broad variety of scenarios, including different initial mineralogical, chemical and physical parameters, the hydrogeochemical parameters that are most sensitive for safe long-term CO2 storage are identified. The results demonstrate that P–T conditions have the strongest effect on the change in porosity and the effect of both is stronger at high P–T conditions because the solubility of the mineral phases involved depends on P–T conditions. Furthermore, modeling results indicate that the change in porosity depends strongly on the initial mineralogical composition of the reservoir and cap rock as well as on the brine compositions. Nevertheless, a wide range of conditions for safe CO2 storage is identified.

  2. Dependence of intramyocardial pressure and coronary flow on ventricular loading and contractility: a model study.

    Science.gov (United States)

    Bovendeerd, Peter H M; Borsje, Petra; Arts, Theo; van De Vosse, Frans N

    2006-12-01

    The phasic coronary arterial inflow during the normal cardiac cycle has been explained with simple (waterfall, intramyocardial pump) models, emphasizing the role of ventricular pressure. To explain changes in isovolumic and low afterload beats, these models were extended with the effect of three-dimensional wall stress, nonlinear characteristics of the coronary bed, and extravascular fluid exchange. With the associated increase in the number of model parameters, a detailed parameter sensitivity analysis has become difficult. Therefore we investigated the primary relations between ventricular pressure and volume, wall stress, intramyocardial pressure and coronary blood flow, with a mathematical model with a limited number of parameters. The model replicates several experimental observations: the phasic character of coronary inflow is virtually independent of maximum ventricular pressure, the amplitude of the coronary flow signal varies about proportionally with cardiac contractility, and intramyocardial pressure in the ventricular wall may exceed ventricular pressure. A parameter sensitivity analysis shows that the normalized amplitude of coronary inflow is mainly determined by contractility, reflected in ventricular pressure and, at low ventricular volumes, radial wall stress. Normalized flow amplitude is less sensitive to myocardial coronary compliance and resistance, and to the relation between active fiber stress, time, and sarcomere shortening velocity.

  3. Thermodynamics of freezing and melting

    DEFF Research Database (Denmark)

    Pedersen, Ulf Rørbæk; Costigliola, Lorenzo; Bailey, Nicholas

    2016-01-01

    phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio...

  4. Dependence of compressive strength of green compacts on pressure, density and contact area of powder particles

    International Nuclear Information System (INIS)

    Salam, A.; Akram, M.; Shahid, K.A.; Javed, M.; Zaidi, S.M.

    1994-08-01

    The relationship between green compressive strength and compacting pressure as well as green density has been investigated for uniaxially pressed aluminium powder compacts in the range 0 - 520 MPa. Two linear relationships occurred between compacting pressure and green compressive strength which corresponded to powder compaction stages II and III respectively, increase in strength being large during stage II and quite small in stage III with increasing pressure. On the basis of both, the experimental results and a previous model on cold compaction of powder particles, relationships between green compressive strength and green density and interparticle contact area of the compacts has been established. (author) 9 figs

  5. Negative magnetoresistance of pitch-based carbon fibers Temperature and pressure dependence

    Science.gov (United States)

    Hambourger, P. D.

    1986-01-01

    The negative transverse magnetoresistance of high-modulus pitch-based carbon fibers has been measured over the temperature range 1.3-4.2 K at ambient pressure and at 4.2 K under hydrostatic pressure up to 16 kbar. At low fields (less than 0.5 torr) the magnitude of the magnetoresistance increases markedly as the temperature is lowered from 4.2 K to 1.3 K, in disagreement with Bright's theoretical model, and decreases with pressure at the rate -0.6 percent/kbar.

  6. Pressure-dependence of the zero-field splittings for the Fe8 single-molecule magnet

    Science.gov (United States)

    Takahashi, S.; Thompson, E.; Hill, S.; Tozer, S. W.; Harter, A. G.; Dalal, N. S.

    2006-03-01

    We present a study of the pressure-dependent electron paramagnetic resonance (EPR) spectrum for the Fe8 single-molecule magnet (SMM). The biaxial [Fe8O2(OH)12(tacn)6]Br8.9H2O (Fe8) SMM has recently been studied extensively because its low-temperature magnetization dynamics are dominated by quantum tunneling of its spin S = 10 magnetic moment through a sizeable anisotropy barrier. To date, chemical methods have usually been employed in order to control the magnetic quantum tunneling (MQT) behavior of a SMM, e.g. by varying the magnetic ions in the molecular core, or the ligand/solvent environment. The advantage of this approach is that many different SMMs can be realized in this way, with widely varying MQT behavior. However, controllable variation of MQT is difficult. As an alternative approach for manipulation of the MQT, we have recently studied the effect of physical pressure on the Fe8 SMM. In this presentation, we show the pressure dependence of the zero-field splittings of Fe8, as studied by an angle and pressure-dependent high-frequency EPR technique.

  7. The Dependency between the Arabian Peninsula Wet Events and Sea Level Pressure Patterns during Spring Season

    KAUST Repository

    El Kenawy, Ahmed M.; McCabe, Matthew; Stenchikov, Georgiy L.; Raj, Jerry

    2014-01-01

    This work investigates the relationships between regional extreme wet events in the Arabian Peninsula during the spring season (MAM) and sea level pressure (SLP) patterns. Based on NCEP/NCAR reanalysis data, S-mode principal components were computed

  8. Pressure and temperature dependencies of o-Ps annihilation rates in ethane

    International Nuclear Information System (INIS)

    Sharma, S.C.; Juengerman, E.M.

    1985-01-01

    The authors report new results on the behavior of the sharp enhancement seen recently in the pickoff annihilation rates of orthopositronium atoms as functions of pressure and temperature of ethane gas

  9. Applied pressure-dependent anisotropic grain connectivity in shock consolidated MgB{sub 2} samples

    Energy Technology Data Exchange (ETDEWEB)

    Ohashi, Wataru [Graduate School of Engineering, University of Yamanashi, Takeda 4-3-11, Kofu 400-8511 (Japan); Takenaka, Kenta [Graduate School of Engineering, University of Yamanashi, Takeda 4-3-11, Kofu 400-8511 (Japan); Kondo, Tadashi [Graduate School of Engineering, University of Yamanashi, Takeda 4-3-11, Kofu 400-8511 (Japan); Tamaki, Hideyuki [Graduate School of Engineering, University of Yamanashi, Takeda 4-3-11, Kofu 400-8511 (Japan); Matsuzawa, Hidenori [Graduate School of Engineering, University of Yamanashi, Takeda 4-3-11, Kofu 400-8511 (Japan)]. E-mail: matuzawa@mx3.nns.ne.jp; Kai, Shoichiro [Advanced Materials and Process Development Group, Explosive Division, Asahi Kasei Chemicals Corporation, Oita 870-0392 (Japan); Kakimoto, Etsuji [Advanced Materials and Process Development Group, Explosive Division, Asahi Kasei Chemicals Corporation, Oita 870-0392 (Japan); Takano, Yoshihiko [National Institute for Materials Science, Tsukuba 305-0047 (Japan); Minehara, Eisuke [FEL Laboratory, Tokai Site, Japan Atomic Energy Research Institute, Shirakata-shirane 2-4, Tokai, Ibaraki 319-1195 (Japan)

    2006-09-15

    Three different cylindrical MgB{sub 2} bulk samples were prepared by the underwater shock consolidation method in which shock waves of several GPa, generated by detonation of explosives, were applied to a metallic cylinder containing commercially available MgB{sub 2} powders with no additives. Resistivity anisotropy of the samples increased with shock pressure. The highest- and medium-pressure applied samples had finite resistivities in the radial direction for the whole temperature range down to 12 K, whereas their axial and azimuthal resistivities dropped to zero at 32-35 K. By contrast, the lowest-pressure applied sample was approximately isotropic with a normal-state resistivity of {approx}40 {mu}{omega} cm, an onset temperature of {approx}38.5 K, and a transition width of {approx}4.5 K. These extremely anisotropic properties would have resulted from the distortion of grain boundaries and grain cores, caused by the shock pressures and their repeated bouncing.

  10. Pressure dependence of the magneto-transport properties in Fe/MgO granular systems

    Czech Academy of Sciences Publication Activity Database

    García-García, A.; Algarabel, P.A.; Pardo, J.A.; Arnold, Zdeněk; Kamarád, Jiří

    2013-01-01

    Roč. 62, č. 10 (2013), s. 1458-1460 ISSN 0374-4884 Institutional support: RVO:68378271 Keywords : granular materials * tunneling magnetoresistance * hydrostatic pressure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.425, year: 2013

  11. The RF voltage dependence of the electron sheath heating in low pressure capacitively coupled rf discharges

    International Nuclear Information System (INIS)

    Buddemeier, U.; Kortshagen, U.; Pukropski, I.

    1995-01-01

    In low pressure capacitively coupled RF discharges two competitive electron heating mechanisms have been discussed for some time now. At low pressures the stochastic sheath heating and for somewhat higher pressures the Joule heating in the bulk plasma have been proposed. When the pressure is increased at constant RF current density a transition from concave electron distribution functions (EDF) with a pronounced cold electron group to convex EDFs with a missing strong population of cold electrons is found. This transition was interpreted as the transition from dominant stochastic to dominant Joule heating. However, a different interpretation has been given by Kaganovich and Tsendin, who attributed the concave shaped EDFs to the spatially inhomogeneous RF field in combination with the nonlocality of the EDF

  12. Modeling the thermodynamics of QCD

    Energy Technology Data Exchange (ETDEWEB)

    Hell, Thomas

    2010-07-26

    Strongly interacting (QCD) matter is expected to exhibit a multifaceted phase structure: a hadron gas at low temperatures, a quark-gluon plasma at very high temperatures, nuclear matter in the low-temperature and high-density region, color superconductors at asymptotically high densities. Most of the conjectured phases cannot yet be scrutinized by experiments. Much of the present picture - particularly concerning the intermediate temperature and density area of the phase diagram of QCD matter - is based on model calculations. Further insights come from Lattice-QCD computations. The present thesis elaborates a nonlocal covariant extension of the Nambu and Jona-Lasinio (NJL) model with built-in constraints from the running coupling of QCD at high-momentum and instanton physics at low-momentum scales. We present this model for two and three quark flavors (in the latter case paying particular attention to the axial anomaly). At finite temperatures and densities, gluon dynamics is incorporated through a gluonic background field, expressed in terms of the Polyakov loop (P). The thermodynamics of this nonlocal PNJL model accounts for both chiral and deconfinement transitions. We obtain results in mean-field approximation and beyond, including additional pionic and kaonic contributions to the chiral condensate, the pressure and other thermodynamic quantities. Finally, the nonlocal PNJL model is applied to the finite-density region of the QCD phase diagram; for three quark flavors we investigate, in particular, the dependence of the critical point appearing in the models on the axial anomaly. The thesis closes with a derivation of the nonlocal PNJL model from first principles of QCD. (orig.)

  13. Molar volume dependence of the pressure of solid 3He at very low temperatures

    International Nuclear Information System (INIS)

    Mamiya, T.; Sawada, A.; Fukuyama, H.; Iwahashi, K.; Masuda, Y.

    1983-01-01

    The pressure of solid 3 He has been measured as a function of temperature T between 0.3 and 50 mK at molar volumes between 24.19 and 23.31 cm 3 . The entropy discontinuity obtained from the pressure jump at the ordering transition turned out to be almost independent of molar volumes, being about 0.40Rln2 in the studied range of molar volumes

  14. Pressure-dependent pure- and mixed-gas permeation properties of Nafion®

    KAUST Repository

    Mukaddam, Mohsin Ahmed

    2016-04-20

    The permeation properties of Nafion® at 35 °C are presented for pure gases H2, N2, O2, CH4, CO2, C2H6 and C3H8, as a function of pressure between 2 and 20 atm. The effect of pressure on permeability and selectivity is analyzed to understand two observed phenomena: compression and plasticization. In pure-gas experiments, at increasing feed pressure, compression of the polymer matrix reduced the permeability of low-sorbing penetrants H2, N2, O2, and CH4. In contrast, permeabilities of more soluble penetrants CO2 and C2H6 increased by 18% and 46% respectively, as plasticization effects overcame compression effects. Permeability of C3H8 decreased slightly with increasing pressure up to 4.6 atm as a result of compression, then increased by 3-fold at 9 atm as a result of plasticization associated with high C3H8 solubility. Binary CO2/CH4 (50:50) mixed-gas experiments at total feed pressures up to 36 atm quantified the effect of CO2 plasticization on separation performance. At 10 atm CO2 partial pressure, CH4 permeability increased by 23% relative to its pure-gas value of 0.078 Barrer, while CO2 permeability decreased by 28%. Consequently, CO2/CH4 selectivity decreased to 19, i.e., 42% below its pure-gas value of 32.

  15. Thermodynamic description of the Al–Mg–Si system using a new formulation for the temperature dependence of the excess Gibbs energy

    International Nuclear Information System (INIS)

    Tang, Ying; Du, Yong; Zhang, Lijun; Yuan, Xiaoming; Kaptay, George

    2012-01-01

    Highlights: ► An exponential formulation to describe ternary excess Gibbs energy is proposed. ► Theoretical analysis is performed to verify stability of phase using new formulation. ► Al–Mg–Si system and its boundary binaries have been assessed by the new formulation. ► Present calculations for Al–Mg–Si system are more reasonable than previous ones. - Abstract: An exponential formulation was proposed to replace the linear interaction parameter in the Redlich–Kister (R–K) polynomial for the excess Gibbs energy of ternary solution phase. The theoretical analysis indicates that the proposed new exponential formulation can not only avoid the artificial miscibility gap at high temperatures but also describe the ternary system well. A thermodynamic description for the Al–Mg–Si system and its boundary binaries was then performed by using both R–K linear and exponential formulations. The inverted miscibility gaps occurring in the Mg–Si and the Al–Mg–Si systems at high temperatures due to the use of R–K linear polynomials are avoided by using the new formulation. Besides, the thermodynamic properties predicted with the new formulation confirm the general thermodynamic belief that the solution phase approaches to the ideal solution at infinite temperatures, which cannot be described with the traditional R–K linear polynomials.

  16. Tables of thermodynamic properties of sodium

    International Nuclear Information System (INIS)

    Fink, J.K.

    1982-06-01

    The thermodynamic properties of saturated sodium, superheated sodium, and subcooled sodium are tabulated as a function of temperature. The temperature ranges are 380 to 2508 K for saturated sodium, 500 to 2500 K for subcooled sodium, and 400 to 1600 K for superheated sodium. Tabulated thermodynamic properties are enthalpy, heat capacity, pressure, entropy, density, instantaneous thermal expansion coefficient, compressibility, and thermal pressure coefficient. Tables are given in SI units and cgs units

  17. Calculation of the Aqueous Thermodynamic Properties of Citric Acid Cycle Intermediates and Precursors and the Estimation of High Temperature and Pressure Equation of State Parameters

    Directory of Open Access Journals (Sweden)

    Mitchell Schulte

    2009-06-01

    Full Text Available The citric acid cycle (CAC is the central pathway of energy transfer for many organisms, and understanding the origin of this pathway may provide insight into the origins of metabolism. In order to assess the thermodynamics of this key pathway for microorganisms that inhabit a wide variety of environments, especially those found in high temperature environments, we have calculated the properties and parameters for the revised Helgeson-Kirkham-Flowers equation of state for the major components of the CAC. While a significant amount of data is not available for many of the constituents of this fundamental pathway, methods exist that allow estimation of these missing data.

  18. Equilibrium thermodynamics

    CERN Document Server

    de Oliveira, Mário J

    2017-01-01

    This textbook provides an exposition of equilibrium thermodynamics and its applications to several areas of physics with particular attention to phase transitions and critical phenomena. The applications include several areas of condensed matter physics and include also a chapter on thermochemistry. Phase transitions and critical phenomena are treated according to the modern development of the field, based on the ideas of universality and on the Widom scaling theory. For each topic, a mean-field or Landau theory is presented to describe qualitatively the phase transitions. These theories include the van der Waals theory of the liquid-vapor transition, the Hildebrand-Heitler theory of regular mixtures, the Griffiths-Landau theory for multicritical points in multicomponent systems, the Bragg-Williams theory of order-disorder in alloys, the Weiss theory of ferromagnetism, the Néel theory of antiferromagnetism, the Devonshire theory for ferroelectrics and Landau-de Gennes theory of liquid crystals. This new edit...

  19. Transformations between Extensive and Intensive Versions of Thermodynamic Relationships

    Science.gov (United States)

    Eberhart, James G.

    2010-01-01

    Most thermodynamic properties are either extensive (e.g., volume, energy, entropy, amount, etc.) or intensive (e.g., temperature, pressure, chemical potential, mole fraction, etc.). By the same token most of the mathematical relationships in thermodynamics can be written in extensive or intensive form. The basic laws of thermodynamics are usually…

  20. Kidney Mass Reduction Leads to l-Arginine Metabolism-Dependent Blood Pressure Increase in Mice.

    Science.gov (United States)

    Pillai, Samyuktha Muralidharan; Seebeck, Petra; Fingerhut, Ralph; Huang, Ji; Ming, Xiu-Fen; Yang, Zhihong; Verrey, François

    2018-02-25

    Uninephrectomy (UNX) is performed for various reasons, including kidney cancer or donation. Kidneys being the main site of l-arginine production in the body, we tested whether UNX mediated kidney mass reduction impacts l-arginine metabolism and thereby nitric oxide production and blood pressure regulation in mice. In a first series of experiments, we observed a significant increase in arterial blood pressure 8 days post-UNX in female and not in male mice. Further experimental series were performed in female mice, and the blood pressure increase was confirmed by telemetry. l-citrulline, that is used in the kidney to produce l-arginine, was elevated post-UNX as was also asymmetric dimethylarginine, an inhibitor of nitric oxide synthase that competes with l-arginine and is a marker for renal failure. Interestingly, the UNX-induced blood pressure increase was prevented by supplementation of the diet with 5% of the l-arginine precursor, l-citrulline. Because l-arginine is metabolized in the kidney and other peripheral tissues by arginase-2, we tested whether the lack of this metabolic pathway also compensates for decreased l-arginine production in the kidney and/or for local nitric oxide synthase inhibition and consecutive blood pressure increase. Indeed, upon uninephrectomy, arginase-2 knockout mice (Arg-2 -/- ) neither displayed an increase in asymmetric dimethylarginine and l-citrulline plasma levels nor a significant increase in blood pressure. UNX leads to a small increase in blood pressure that is prevented by l-citrulline supplementation or arginase deficiency, 2 measures that appear to compensate for the impact of kidney mass reduction on l-arginine metabolism. © 2018 The Authors. Published on behalf of the American Heart Association, Inc., by Wiley.

  1. Structural, elastic and thermodynamic properties under pressure and temperature effects of MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Bouhemadou, A., E-mail: a_bouhemadou@yahoo.fr [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Haddadi, K. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Rached, D. [Department of Physics, Faculty of Science, University of Sidi-Bel-Abbes, 22000 (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

    2012-06-15

    A density functional-based method is used to investigate the structural, elastic and thermodynamic properties of the cubic spinel semiconductors MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} at different pressures and temperatures. Computed ground structural parameters are in good agreement with the available experimental data. Single-crystal elastic parameters are calculated for pressure up to 10 GPa and temperature up to 1200 K. The obtained elastic constants values satisfy the requirement of mechanical stability, indicating that MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds could be stable in the investigated pressure range. Isotropic elastic parameters for ideal polycrystalline MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} aggregates are computed in the framework of the Voigt-Reuss-Hill approximation. Pressure and thermal effects on some macroscopic properties such as lattice constant, volume expansion coefficient and heat capacities are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

  2. Camphor-Crataegus berry extract combination dose-dependently reduces tilt induced fall in blood pressure in orthostatic hypotension.

    Science.gov (United States)

    Belz, G G; Butzer, R; Gaus, W; Loew, D

    2002-10-01

    In order to test the efficacy of a combination of natural D-camphor and an extract of fresh crataegus berries (Korodin Herz-Kreislauf-Tropfen) on orthostatic hypotension, two similar, controlled, randomized studies were carried out in a balanced crossover design in 24 patients each with orthostatic dysregulation. The camphor-crataegus berry combination (CCC) was orally administered as a single regimen in 3 different dosages of 5 drops, 20 drops and 80 drops; a placebo with 20 drops of a 60% alcoholic solution served as control. Orthostatic hypotension was assessed with the tilt table test before and after medication. Source data of both studies were pooled and meta-analytically evaluated for all 48 patients. CCC drops decreased the orthostatic fall in blood pressure versus placebo, as almost uniformly established at all times by mean arterial pressure and diastolic blood pressure. Mean arterial pressure demonstrated the very fast onset of action by a clearly dose-dependent statistically significant effect even after 1-minute orthostasis. Increase of mean arterial pressure as compared to the orthostasis test before medication was on average 4.5 mmHg. CCC affected diastolic blood pressure after 1 minute of orthostasis in all dosages as compared to placebo. A statistically significant effect of the highest dose of 80 drops on diastolic blood pressure could be demonstrated after 1-, 3-, and 5-minute orthostasis. The hemodynamic findings of a stabilizing effect on arterial pressure in orthostasis corroborate the long-term medical experience with CCC and justify the indication orthostatic hypotension.

  3. Cation-dependent anomalous compression of gallosilicate zeolites with CGS topology: A high-pressure synchrotron powder diffraction study

    International Nuclear Information System (INIS)

    Lee, Yongjae; Lee, Hyun-Hwi; Lee, Dong Ryeol; Kim, Sun Jin; Kao, Chi-chang

    2008-01-01

    The high-pressure compression behaviour of 3 different cation forms of gallosilicate zeolite with CGS topology has been investigated using in situ synchrotron X-ray powder diffraction and a diamond-anvil cell technique. Under hydrostatic conditions mediated by a nominally penetrating pressure-transmitting medium, unit-cell lengths and volume compression is modulated by different degrees of pressure-induced hydration and accompanying channel distortion. In a Na-exchanged CGS (Na 10 Ga 10 Si 22 O 64 .16H 2 O), the unit-cell volume expands by ca. 0.6% upon applying hydrostatic pressure to 0.2 GPa, whereas, in an as-synthesized K-form (K 10 Ga 10 Si 22 O 64 .5H 2 O), this initial volume expansion is suppressed to ca. 0.1% at 0.16 GPa. In the early stage of hydrostatic compression below ∼1 GPa, relative decrease in the ellipticity of the non-planar 10-rings is observed, which is then reverted to a gradual increase in the ellipticity at higher pressures above ∼1 GPa, implying a change in the compression mechanism. In a Sr-exchanged sample (Sr 5 Ga 10 Si 22 O 64 .19H 2 O), on the other hand, no initial volume expansion is observed. Instead, a change in the slope of volume contraction is observed near 1.5 GPa, which leads to a 2-fold increase in the compressibility. This is interpreted as pressure-induced rearrangement of water molecules to facilitate further volume contraction at higher pressures. - Graphical abstract: Three different cation forms of gallosilicate CGS zeolites have been investigated using synchrotron X-ray powder diffraction and a diamond-anvil cell. Under hydrostatic conditions, unit-cell lengths and volume show anomalous compression behaviours depending on the non-framework cation type and initial hydration level, which implies different modes of pressure-induced hydration and channel distortion

  4. Pressure dependence of photoluminescence of InAs/InP self-assembled quantum wires

    International Nuclear Information System (INIS)

    Ruiz-Castillo, M.; Segura, A.; Sans, J.A.; Martinez-Pastor, J.; Fuster, D.; Gonzalez, Y.; Gonzalez, L.

    2007-01-01

    This paper investigates the electronic structure of self-assembled InAs quantum wires (QWrs), grown under different conditions by molecular beam epitaxy on InP, by means of photoluminescence measurements under pressure. In samples with regularly distributed QWrs, room pressure photoluminescence spectra consist of a broad band centred at about 0.85 eV, which can be easily de-convoluted in a few Gaussian peaks. In samples with isolated QWrs, photoluminescence spectra exhibit up to four clearly resolved bands. Applying hydrostatic pressure, the whole emission band monotonously shifts towards higher photon energies with pressure coefficients ranging from 72 to 98 meV/GPa. In contrast to InAs quantum dots on GaAs, quantum wires photoluminescence is observed up to 10 GPa, indicating that InAs QWrs are metastable well above pressure at which bulk InAs undergoes a phase transition to the rock-salt phase (7 GPa). (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  5. Micromechanism Underlying Nonlinear Stress-Dependent K0 of Clays at a Wide Range of Pressures

    Directory of Open Access Journals (Sweden)

    Xiang-yu Shang

    2015-01-01

    Full Text Available In order to investigate the mechanism underlying the reported nonlinear at-rest coefficient of earth pressure, K0 of clays at high pressure, a particle-scale model which can be used to calculate vertical and horizontal repulsion between clay particles has been proposed. This model has two initial states which represent the clays at low pressure and high pressure, and the particles in this model can undergo rotation and vertical translation. The computation shows that the majority of particles in a clay sample at high pressure state would experience rotation during one-dimensional compression. In addition, rotation of particles which tends to form a parallel structure causes an increase of the horizontal interparticle force, while vertical translation leads to a decrease in it. Finally, the link between interparticle force, microstructure, and macroscopic K0 is analyzed and it can be used to interpret well the nonlinear changes in K0 with both vertical consolidation stress and height-diameter ratio.

  6. Development of Extended Period Pressure-Dependent Demand Water Distribution Models

    Energy Technology Data Exchange (ETDEWEB)

    Judi, David R. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Mcpherson, Timothy N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-03-20

    Los Alamos National Laboratory (LANL) has used modeling and simulation of water distribution systems for N-1 contingency analyses to assess criticality of water system assets. Critical components considered in these analyses include pumps, tanks, and supply sources, in addition to critical pipes or aqueducts. A contingency represents the complete removal of the asset from system operation. For each contingency, an extended period simulation (EPS) is run using EPANET. An EPS simulates water system behavior over a time period, typically at least 24 hours. It assesses the ability of a system to respond and recover from asset disruption through distributed storage in tanks throughout the system. Contingencies of concern are identified as those in which some portion of the water system has unmet delivery requirements. A delivery requirement is defined as an aggregation of water demands within a service area, similar to an electric power demand. The metric used to identify areas of unmet delivery requirement in these studies is a pressure threshold of 15 pounds per square inch (psi). This pressure threshold is used because it is below the required pressure for fire protection. Any location in the model with pressure that drops below this threshold at any time during an EPS is considered to have unmet service requirements and is used to determine cascading consequences. The outage area for a contingency is the aggregation of all service areas with a pressure below the threshold at any time during the EPS.

  7. Magnetic anisotropy and pressure dependence of the order temperature in the Gd3(FeTi)29 compound

    International Nuclear Information System (INIS)

    Morellon, L.; Arnold, Z.; Pareti, L.; Albertini, F.; Paoluzi, A.

    1995-01-01

    In this work we report ac initial magnetic susceptibility under pressure, singular point detection (SPD) and linear thermal expansion measurements in the Gd 3 (FeTi) 29 intermetallic compound. From these measurements we have determined the anisotropy field, the order temperature and its pressure dependence. The thermal expansion measurement shows an Invar-like anomaly at the order temperature, T C =520 K, which decreases under increasing pressure with a slope of dT C /dp=-2.7 K/kbar. As the Gd 3+ ion is isotropic, no contribution to the anisotropy from the 4f sublattice is expected and low values of the anisotropy fields have been observed. (orig.)

  8. Nano-viscosity of supercooled liquid measured by fluorescence correlation spectroscopy: Pressure and temperature dependence and the density scaling

    Science.gov (United States)

    Meier, G.; Gapinski, J.; Ratajczyk, M.; Lettinga, M. P.; Hirtz, K.; Banachowicz, E.; Patkowski, A.

    2018-03-01

    The Stokes-Einstein relation allows us to calculate apparent viscosity experienced by tracers in complex media on the basis of measured self-diffusion coefficients. Such defined nano-viscosity values can be obtained through single particle techniques, like fluorescence correlation spectroscopy (FCS) and particle tracking (PT). In order to perform such measurements, as functions of pressure and temperature, a new sample cell was designed and is described in this work. We show that this cell in combination with a long working distance objective of the confocal microscope can be used for successful FCS, PT, and confocal imaging experiments in broad pressure (0.1-100 MPa) and temperature ranges. The temperature and pressure dependent nano-viscosity of a van der Waals liquid obtained from the translational diffusion coefficient measured in this cell by means of FCS obeys the same scaling as the rotational relaxation and macro-viscosity of the system.

  9. KATP channels are not essential for pressure-dependent control of renin secretion

    DEFF Research Database (Denmark)

    Jensen, B L; Gambaryan, S; Scholz, H

    1998-01-01

    (IPRK). Cromakalim (0.1-10 muM) stimulated basal renin secretion up to threefold and caused vasorelaxation in the IPRK. Both effects of cromakalim were attenuated by glibenclamide. Cromakalim stimulated renin secretion from isolated juxtaglomerular (JG) cells and from microdissected afferent arterioles......This study aimed to investigate the functional role of ATP-sensitive K+ (KATP) channels in the control of renin secretion by renal perfusion pressure. We studied the effect of openers and blockers of KATP-channels on basal- and low-pressure-induced renin secretion from isolated perfused rat kidneys......, all of which suggests that KATP channel openers stimulate renin secretion at the level of JG cells. A decrease in the perfusion pressure from 13.3 to 9.33 kPa (100 mmHg to 70 mmHg) increased renin secretion twofold, and cromakalim further increased renin secretion. At 5.33 kPa (40 mmHg) renin...

  10. Age- and Functional Status-Dependent Association Between Blood Pressure and Cognition

    DEFF Research Database (Denmark)

    Ogliari, Giulia; Sabayan, Behnam; Mari, Daniela

    2015-01-01

    OBJECTIVES: To evaluate whether the relationship between blood pressure (BP) measures and cognitive function is different according to age and functional status in older outpatients. DESIGN: Cross-sectional. SETTING: Outpatient hospital-based Milan Geriatrics 75+ Cohort Study. PARTICIPANTS......: Individuals aged 75 and older (N = 1,540). MEASUREMENTS: Blood pressure, Mini-Mental State Examination (MMSE), basic activities of daily living (ADLs), and instrumental activities of daily living (IADLs) were assessed. Associations between BP measures and MMSE score were first analyzed in the total population...... using linear regression models and were then further examined according to strata of age, ADLs, and IADLs. All analyses were adjusted for sociodemographic factors and presence of comorbidities. RESULTS: In the total population, higher systolic BP (SBP), diastolic BP (DBP), pulse pressure (PP), and mean...

  11. Pressure dependence of the magnetic properties of various weakly ferromagnetic transition metal alloys

    International Nuclear Information System (INIS)

    Buis, N.

    1979-01-01

    A large number of experimental results are summarized obtained in an apparatus designed for the measurement of magnetization under high pressures (up to 5k bar gas pressure), at temperatures from 4.2K to room temperature and in magnetic fields up to 5.1 T. Two alloy systems studied were Zr (Fesub(1-x)Cosub(x)) 2 and Y(Fesub(x)Cosub(1-x)) 2 and no consistent picture could be deduced from the large pressure effects on the magnetization. Apparently, one cannot apply the model for weak itinerant ferromagnetism on Zr(Fesub(1-x)Cosub(x)) 2 or a simple giant moment model on Y(Fesub(x)Cosub(1-x)) 2 with small iron content, because the magnetic behaviour of both systems is too complicated. (C.F.)

  12. Quantum thermodynamics: a nonequilibrium Green's function approach.

    Science.gov (United States)

    Esposito, Massimiliano; Ochoa, Maicol A; Galperin, Michael

    2015-02-27

    We establish the foundations of a nonequilibrium theory of quantum thermodynamics for noninteracting open quantum systems strongly coupled to their reservoirs within the framework of the nonequilibrium Green's functions. The energy of the system and its coupling to the reservoirs are controlled by a slow external time-dependent force treated to first order beyond the quasistatic limit. We derive the four basic laws of thermodynamics and characterize reversible transformations. Stochastic thermodynamics is recovered in the weak coupling limit.

  13. Influence of Thermodynamic Effect on Blade Load in a Cavitating Inducer

    Directory of Open Access Journals (Sweden)

    Kengo Kikuta

    2010-01-01

    Full Text Available Distribution of the blade load is one of the design parameters for a cavitating inducer. For experimental investigation of the thermodynamic effect on the blade load, we conducted experiments in both cold water and liquid nitrogen. The thermodynamic effect on cavitation notably appears in this cryogenic fluid although it can be disregarded in cold water. In these experiments, the pressure rise along the blade tip was measured. In water, the pressure increased almost linearly from the leading edge to the trailing edge at higher cavitation number. After that, with a decrease of cavitation number, pressure rise occurred only near the trailing edge. On the other hand, in liquid nitrogen, the pressure distribution was similar to that in water at a higher cavitation number, even if the cavitation number as a cavitation parameter decreased. Because the cavitation growth is suppressed by the thermodynamic effect, the distribution of the blade load does not change even at lower cavitation number. By contrast, the pressure distribution in liquid nitrogen has the same tendency as that in water if the cavity length at the blade tip is taken as a cavitation indication. From these results, it was found that the shift of the blade load to the trailing edge depended on the increase of cavity length, and that the distribution of blade load was indicated only by the cavity length independent of the thermodynamic effect.

  14. Pressure dependence of the specific heat of heavy-fermion YbCu4.5

    International Nuclear Information System (INIS)

    Amato, A.; Fisher, R.A.; Phillips, N.E.; Jaccard, D.; Walker, E.

    1990-03-01

    The specific heat of a polycrystalline sample of YbCu 4.5 has been measured between 0.3 and 20K at pressures to 8.2 kbar. Unlike cerium-based heavy-fermion compounds, an increase of C/T is observed with increasing pressure, with the linear term enhanced by about 16% at 8.2 kbar. Above 7K, (∂C/∂P) T is negative. The nuclear contribution observed at P = 0 is increased by roughly a factor of two at 8.2 kbar. 7 refs., 3 figs

  15. Additive pressure dependence of the superconducting transition temperature by Th-Y alloys

    International Nuclear Information System (INIS)

    Huber, J.G.

    1980-01-01

    The T/sub c/ at zero pressure of solid solution Th-Y alloys increases with Y concentration from the pure Th value to a maximum at 20 a/o Y and then decreases until disappearing at 70 a/o Y. The application of pressure P depresses the T/sub c/ of pure Th (negative dT/sub c//dP), while for pure Y a T/sub c/ eventually appears with a dT/sub c//dP which is positive

  16. Thermodynamics of de Sitter universes

    International Nuclear Information System (INIS)

    Huang Chaoguang; Liu Liao; Wang Bobo

    2002-01-01

    It is shown that the first law of thermodynamics can be applied to the de Sitter universe to relate its vacuum energy, pressure, entropy of horizon, chemical potential, etc., when the cosmological constant changes due to the fluctuation of the vacuum or other reasons. The second law should be reformulated in the form that the spontaneous decay of the vacuum never makes the entropy of the de Sitter universe decrease. The third law of thermodynamics, applying to the de Sitter universe, implies that the cosmological constant cannot reach zero by finite physical processes. The relation to the holographic principle is also briefly discussed

  17. Temperature and Pressure Dependences of the Elastic Properties of Tantalum Single Crystals Under Tensile Loading: A Molecular Dynamics Study

    Science.gov (United States)

    Li, Wei-bing; Li, Kang; Fan, Kan-qi; Zhang, Da-xing; Wang, Wei-dong

    2018-04-01

    Atomistic simulations are capable of providing insights into physical mechanisms responsible for mechanical properties of the transition metal of Tantalum (Ta). By using molecular dynamics (MD) method, temperature and pressure dependences of the elastic properties of Ta single crystals are investigated through tensile loading. First of all, a comparative study between two types of embedded-atom method (EAM) potentials is made in term of the elastic properties of Ta single crystals. The results show that Ravelo-EAM (Physical Review B, 2013, 88: 134101) potential behaves well at different hydrostatic pressures. Then, the MD simulation results based on the Ravelo-EAM potential show that Ta will experience a body-centered-cubic (BCC) to face-centered-cubic (FCC) phase transition before fracture under tensile loading at 1 K temperature, and model size and strain rate have no obvious effects on tensile behaviors of Ta. Next, from the simulation results at the system temperature from 1 to 1500 K, it can be derived that the elastic modulus of E 100 linearly decrease with the increasing temperature, while the yielding stress decrease with conforming a quadratic polynomial formula. Finally, the pressure dependence of the elastic properties is performed from 0 to 140 GPa and the observations show that the elastic modulus increases with the increasing pressure overall.

  18. Analyzing the dependence of oxygen incorporation current density on overpotential and oxygen partial pressure in mixed conducting oxide electrodes.

    Science.gov (United States)

    Guan, Zixuan; Chen, Di; Chueh, William C

    2017-08-30

    The oxygen incorporation reaction, which involves the transformation of an oxygen gas molecule to two lattice oxygen ions in a mixed ionic and electronic conducting solid, is a ubiquitous and fundamental reaction in solid-state electrochemistry. To understand the reaction pathway and to identify the rate-determining step, near-equilibrium measurements have been employed to quantify the exchange coefficients as a function of oxygen partial pressure and temperature. However, because the exchange coefficient contains contributions from both forward and reverse reaction rate constants and depends on both oxygen partial pressure and oxygen fugacity in the solid, unique and definitive mechanistic assessment has been challenging. In this work, we derive a current density equation as a function of both oxygen partial pressure and overpotential, and consider both near and far from equilibrium limits. Rather than considering specific reaction pathways, we generalize the multi-step oxygen incorporation reaction into the rate-determining step, preceding and following quasi-equilibrium steps, and consider the number of oxygen ions and electrons involved in each. By evaluating the dependence of current density on oxygen partial pressure and overpotential separately, one obtains the reaction orders for oxygen gas molecules and for solid-state species in the electrode. We simulated the oxygen incorporation current density-overpotential curves for praseodymium-doped ceria for various candidate rate-determining steps. This work highlights a promising method for studying the exchange kinetics far away from equilibrium.

  19. Studies of the pressure dependence of the charge density distribution in cerium phosphide by the maximum-entropy method

    CERN Document Server

    Ishimatsu, N; Takata, M; Nishibori, E; Sakata, M; Hayashi, J; Shirotani, I; Shimomura, O

    2002-01-01

    The physical properties relating to 4f electrons in cerium phosphide, especially the temperature dependence and the isomorphous transition that occurs at around 10 GPa, were studied by means of x-ray powder diffraction and charge density distribution maps derived by the maximum-entropy method. The compressibility of CeP was exactly determined using a helium pressure medium and the anomaly that indicated the isomorphous transition was observed in the compressibility. We also discuss the anisotropic charge density distribution of Ce ions and its temperature dependence.

  20. Temperature dependences of saturated vapor pressure and the enthalpy of vaporization of n-pentyl esters of dicarboxylic acids

    Science.gov (United States)

    Portnova, S. V.; Krasnykh, E. L.; Levanova, S. V.

    2016-05-01

    The saturated vapor pressures and enthalpies of vaporization of n-pentyl esters of linear C2-C6 dicarboxylic acids are determined by the transpiration method in the temperature range of 309.2-361.2 K. The dependences of enthalpies of vaporization on the number of carbon atoms in the molecule and on the retention indices have been determined. The predictive capabilities of the existing calculation schemes for estimation of enthalpy of vaporization of the studied compounds have been analyzed.

  1. Modeling of Pressure Dependence of Interfacial Tension Behaviors of Supercritical CO2 + Crude Oil Systems Using a Basic Parachor Expression

    International Nuclear Information System (INIS)

    Dayanand, S.

    2017-01-01

    Parachor based expressions (basic and mechanistic) are often used to model the experimentally observed pressure dependence of interfacial tension behaviors of complex supercritical carbon dioxide (sc-CO 2 ) and crude oil mixtures at elevated temperatures. However, such modeling requires various input data (e.g. compositions and densities of the equilibrium liquid and vapor phases, and molecular weights and diffusion coefficients for various components present in the system). In the absence of measured data, often phase behavior packages are used for obtaining these input data for performing calculations. Very few researchers have used experimentally measured input data for performing parachor based modeling of the experimental interfacial tension behaviors of sc-CO 2 and crude oil systems that are of particular interest to CO 2 injection in porous media based enhanced oil recovery operations. This study presents the results of parachor based modeling performed to predict pressure dependence of interfacial tension behaviors of a complex sc-CO 2 and crude oil system for which experimentally measured data is available in public domain. Though parachor model based on calculated interfacial tension behaviors shows significant deviation from the measured behaviors in high interfacial tension region, difference between the calculated and the experimental behaviors appears to vanish in low interfacial tension region. These observations suggest that basic parachor expression based calculated interfacial tension behaviors in low interfacial tension region follow the experimental interfacial tension behaviors more closely. An analysis of published studies (basic and mechanistic parachor expressions based on modeling of pressure dependence of interfacial tension behaviors of both standard and complex sc-CO 2 and crude oil systems) and the results of this study reinforce the need of better description of gas-oil interactions for robust modeling of pressure dependence of

  2. An experimental study of dependence of hydro turbine vibration parameters on pressure pulsations in the flow path

    Science.gov (United States)

    Dekterev, D.; Maslennikova, A.; Abramov, A.

    2017-09-01

    The operation modes of the hydraulic power plant water turbine with the formation of a precessing vortex core were studied on the hydrodynamic set-up with the model of hydraulic unit. The dependence of low-frequency vibrations on flow pressure pulsations in the hydraulic unit was established. The results of the air injection effect on the vibrational parameters of the hydrodynamic set-up were presented.

  3. Dependence of Intramyocardial Pressure and Coronary Flow on Ventricular Loading and Contractility: A Model Study

    NARCIS (Netherlands)

    Bovendeerd, P.H.M.; Borsje, P.; Arts, M.G.J.; Vosse, van de F.N.

    2006-01-01

    The phasic coronary arterial inflow during the normal cardiac cycle has been explained with simple (waterfall, intramyocardial pump) models, emphasizing the role of ventricular pressure. To explain changes in isovolumic and low afterload beats, these models were extended with the effect of

  4. Temperature and Pressure Dependence of the Reaction S plus CS (+M) -> CS2 (+M)

    DEFF Research Database (Denmark)

    Glarborg, Peter; Marshall, Paul; Troe, Juergen

    2015-01-01

    Experimental data for the unimolecular decomposition of CS2 from the literature are analyzed by unimolecular rate theory with the goal of obtaining rate constants for the reverse reaction S + CS (+M) -> CS2 (+M) over wide temperature and pressure ranges. The results constitute an important input...

  5. Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide

    KAUST Repository

    Nayak, Avinash P.

    2015-01-14

    Controlling the band gap by tuning the lattice structure through pressure engineering is a relatively new route for tailoring the optoelectronic properties of two-dimensional (2D) materials. Here, we investigate the electronic structure and lattice vibrational dynamics of the distorted monolayer 1T-MoS2 (1T′) and the monolayer 2H-MoS2 via a diamond anvil cell (DAC) and density functional theory (DFT) calculations. The direct optical band gap of the monolayer 2H-MoS2 increases by 11.7% from 1.85 to 2.08 eV, which is the highest reported for a 2D transition metal dichalcogenide (TMD) material. DFT calculations reveal a subsequent decrease in the band gap with eventual metallization of the monolayer 2H-MoS2, an overall complex structure-property relation due to the rich band structure of MoS2. Remarkably, the metastable 1T′-MoS2 metallic state remains invariant with pressure, with the J2, A1g, and E2g modes becoming dominant at high pressures. This substantial reversible tunability of the electronic and vibrational properties of the MoS2 family can be extended to other 2D TMDs. These results present an important advance toward controlling the band structure and optoelectronic properties of monolayer MoS2 via pressure, which has vital implications for enhanced device applications.

  6. Pressure-dependent pure- and mixed-gas permeation properties of Nafion®

    KAUST Repository

    Mukaddam, Mohsin Ahmed; Litwiller, Eric; Pinnau, Ingo

    2016-01-01

    observed phenomena: compression and plasticization. In pure-gas experiments, at increasing feed pressure, compression of the polymer matrix reduced the permeability of low-sorbing penetrants H2, N2, O2, and CH4. In contrast, permeabilities of more soluble

  7. A simple relation for the concentration dependence of osmotic pressure and depletion thickness in polymer solutions

    NARCIS (Netherlands)

    Fleer, G.J.; Skvortsov, A.M.; Tuinier, R.

    2007-01-01

    We propose simple expressions II/IIo = 1 + and (omega/omega(ex))(3 alpha-1) and (delta(0)/delta)(2) = 1 + (omega/omega(ex))(2 alpha) for the osmotic pressure II and the depletion thickness 6 as a function of the polymer concentration omega. Here, IIo and delta 0 correspond to the dilute limit, and

  8. Pressure-Dependent Photoluminescence Study of Wurtzite InP Nanowires.

    Science.gov (United States)

    Chauvin, Nicolas; Mavel, Amaury; Patriarche, Gilles; Masenelli, Bruno; Gendry, Michel; Machon, Denis

    2016-05-11

    The elastic properties of InP nanowires are investigated by photoluminescence measurements under hydrostatic pressure at room temperature and experimentally deduced values of the linear pressure coefficients are obtained. The pressure-induced energy shift of the A and B transitions yields a linear pressure coefficient of αA = 88.2 ± 0.5 meV/GPa and αB = 89.3 ± 0.5 meV/GPa with a small sublinear term of βA = βB = -2.7 ± 0.2 meV/GPa(2). Effective hydrostatic deformation potentials of -6.12 ± 0.04 and -6.2 ± 0.04 eV are derived from the results for the A and B transitions, respectively. A decrease of the integrated intensity is observed above 0.5 GPa and is interpreted as a carrier transfer from the first to the second conduction band of the wurtzite InP.

  9. Pressure dependence of Curie temperature and resisitvity in complex Heusler alloys

    Czech Academy of Sciences Publication Activity Database

    Bose, S. K.; Kudrnovský, Josef; Drchal, Václav; Turek, I.

    2011-01-01

    Roč. 84, č. 17 (2011), 174422/1-174422/8 ISSN 1098-0121 R&D Projects: GA ČR GA202/09/0775 Institutional research plan: CEZ:AV0Z10100520 Keywords : Curie temperature * resistivity * Heusler alloys * hydrostatic pressure * first-principles Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011

  10. Partial Discharge Measurements in HV Rotating Machines in Dependence on Pressure of Coolant

    Directory of Open Access Journals (Sweden)

    I. Kršňák

    2002-01-01

    Full Text Available The influence of the pressure of the coolant used in high voltage rotating machines on partial discharges occurring in stator insulation is discussed in this paper. The first part deals with a theoretical analysis of the topic. The second part deals with the results obtained on a real generator in industrial conditions. Finally, theoretical assumptions and obtained results are compared.

  11. Thermodynamic analysis of an HCCI engine based system running on natural gas

    International Nuclear Information System (INIS)

    Djermouni, Mohamed; Ouadha, Ahmed

    2014-01-01

    Highlights: • A thermodynamic analysis of an HCCI based system has been carried out. • A thermodynamic model has been developed taking into account the gas composition resulting from the combustion process. • The specific heat of the working fluid is temperature dependent. - Abstract: This paper attempts to carry out a thermodynamic analysis of a system composed of a turbocharged HCCI engine, a mixer, a regenerator and a catalytic converter within the meaning of the first and the second law of thermodynamics. For this purpose, a thermodynamic model has been developed taking into account the gas composition resulting from the combustion process and the specific heat temperature dependency of the working fluid. The analysis aims in particular to examine the influence of the compressor pressure ratio, ambient temperature, equivalence ratio, engine speed and the compressor isentropic efficiency on the performance of the HCCI engine. Results show that thermal and exergetic efficiencies increase with increasing the compressor pressure ratio. However, the increase of the ambient temperature involves a decrease of the engine efficiencies. Furthermore, the variation of the equivalence ratio improves considerably both thermal and exergetic efficiencies. As expected, the increase of the engine speed enhances the engine performances. Finally, an exergy losses mapping of the system show that the maximum exergy losses occurs in the HCCI engine

  12. Pressure dependence of resistivity and magnetic properties in a Mn1.9Cr0.1Sb alloy

    Directory of Open Access Journals (Sweden)

    D. V. Maheswar Repaka

    2017-12-01

    Full Text Available We report magnetic-field and hydrostatic pressure dependent electrical resistivity and magnetic properties of a Mn1.9Cr0.1Sb alloy. Upon cooling, the magnetization of Mn1.9Cr0.1Sb exhibits a first-order ferrimagnetic to antiferromagnetic transition at the exchange inversion temperature, TS = 261 K under a 0.1 T magnetic field. Our experimental results show that TS decreases with increasing magnetic field but increase with increasing hydrostatic pressure. The pressure induced transition is accompanied by a large positive baro-resistance of 30.5% for a hydrostatic pressure change of 0.69 GPa. These results show that the lattice parameters as well as the bond distance between Mn-Mn atoms play a crucial role in the magnetic and electronic transport properties of Mn1.9Cr0.1Sb. This sample also exhibits a large inverse magnetocaloric effect with a magnetic entropy change of ΔSm = +6.75 J/kg.K and negative magnetoresistance (44.5% for a field change of 5 T at TS in ambient pressure which may be useful for magnetic cooling and spintronics applications.

  13. Thermodynamics Far from the Thermodynamic Limit.

    Science.gov (United States)

    de Miguel, Rodrigo; Rubí, J Miguel

    2017-11-16

    Understanding how small systems exchange energy with a heat bath is important to describe how their unique properties can be affected by the environment. In this contribution, we apply Landsberg's theory of temperature-dependent energy levels to describe the progressive thermalization of small systems as their spectrum is perturbed by a heat bath. We propose a mechanism whereby the small system undergoes a discrete series of excitations and isentropic spectrum adjustments leading to a final state of thermal equilibrium. This produces standard thermodynamic results without invoking system size. The thermal relaxation of a single harmonic oscillator is analyzed as a model example of a system with a quantized spectrum than can be embedded in a thermal environment. A description of how the thermal environment affects the spectrum of a small system can be the first step in using environmental factors, such as temperature, as parameters in the design and operation of nanosystem properties.

  14. Dependence of magnetic anisotropy on MgO sputtering pressure in Co20Fe60B20/MgO stacks

    Science.gov (United States)

    Kaidatzis, A.; Serletis, C.; Niarchos, D.

    2017-10-01

    We investigated the dependence of magnetic anisotropy of Ta/Co20Fe60B20/MgO stacks on the Ar partial pressure during MgO deposition, in the range between 0.5 and 15 mTorr. The stacks are studied before and after annealing at 300°C and it is shown that magnetic anisotropy significantly depends on Ar partial pressure. High pressure results in stacks with very low perpendicular magnetic anisotropy even after annealing, while low pressure results in stacks with perpendicular anisotropy even at the as-deposited state. A monotonic increase of magnetic anisotropy energy is observed as Ar partial pressure is decreased.

  15. Thermodynamic behaviour of ruthenium at high temperatures

    International Nuclear Information System (INIS)

    Garisto, F.

    1988-01-01

    Thermodynamic equilibrium calculations are used to determine the chemical speciation of ruthenium under postulated reactor accident conditions. The speciation of ruthenium is determined for various values of temperature, pressure, oxygen partial pressure and ruthenium concentration. The importance of these variables, in particular the oxygen partial pressure, in determining the volatility of ruthenium is clearly demonstrated in this report. Reliable thermodynamic data are required to determine the behaviour of ruthenium using equilibrium calculations. Therefore, it was necessary to compile a thermodynamic database for the ruthenium species that can be formed under reactor accident conditions. The origin of the thermodynamic data for the ruthenium species included in our calculations is discussed in detail in Appendix A. 23 refs

  16. Pressure dependence of elastic constants in zinc-blende III-N and their influence on the light emission in nitride heterostructures

    International Nuclear Information System (INIS)

    Lepkowski, S.P.; Majewski, J.A.

    2004-01-01

    We studied the nonlinear elasticity effects for the case of III-N compounds. Particularly, we determined the pressure dependences of elastic constants, in zinc-blende InN, GaN, and AlN by performing ab initio calculations in the framework of plane-wave pseudopotential implementation of the density-functional theory. We found significant and almost linear increase in C 11 , C 12 with pressure for considered nitrides compounds. Much weaker dependences on pressure was observed for C 44 . We also discussed pressure dependences of two-dimensional Poisson's ratio and elastic anisotropy coefficient. Finally, we showed that the pressure dependence of elastic constants results in significant reduction of the pressure coefficient of the energy emission in cubic InGaN/GaN quantum well and essentially improves the agreement between experimental and theoretical values. (author)

  17. Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys

    International Nuclear Information System (INIS)

    Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

    2015-01-01

    We have found that thermodynamic state and kinetic process co-determine the dual ferromagnetic (FM) orders in high-Si content FeMnP 1−x Si x (0.25 < x < 0.5). Alloys undergoing high temperature annealing and quenching process prefer a high magnetic moment FM state in a chemically partial disordered structure with low c/a ratio. This mechanism is suggested to be responsible for the often discussed virgin effect as well. A chemically ordered structure obtained by a slow cooling process from a relatively low annealing temperature and the increase in Si content stabilize a metastable lattice with high c/a ratio and FM order with low magnetic moment. The non-simultaneity of the magnetic and structural transitions can be responsible for the occurrence of FM state in the high c/a range. Thus, a c/a ratio that changes from high to low is physically plausible to stabilize the metastable FM order at low temperature. Our theoretical observations indicate that suitable thermodynamic state and kinetic diffusion process is crucial for optimizing magnetocaloric properties and exploring feasible magnetocaloric materials

  18. The removal of reactive dyes from aqueous solutions using chemically modified mesoporous silica in the presence of anionic surfactant-The temperature dependence and a thermodynamic multivariate analysis

    International Nuclear Information System (INIS)

    Cestari, Antonio R.; Vieira, Eunice F.S.; Vieira, Glaucia S.; Costa, Luiz P. da; Tavares, Andrea M.G.; Loh, Watson; Airoldi, Claudio

    2009-01-01

    The three-parameter Sips adsorption model was successfully employed to modeled equilibrium adsorption data of a yellow and a red dye onto a mesoporous aminopropyl-silica, in the presence of the surfactant sodium dodecylbenzenesulfonate (DBS) from 25 to 55 deg. C. The results were evaluated in relation to the previously reported surface tension measurements. The presence of curvatures of the vant Hoff plots suggested the presence of non-zero heat capacities terms (Δ ads C p ). For the yellow dye, it is observed that the values of Δ ads H are almost all positive and they decrease in endothermicity, in the absence and in the presence of DBS, from 25 to 55 deg. C. For the red dye, there is an increase in endothermicity in relation to the temperature increase. The negative Δ ads G values indicate spontaneous adsorption processes. Almost all adsorption entropy values (Δ ads S) were positive. This suggests that entropy is a driving force of adsorption. The adsorption thermodynamic parameters were also evaluated using a new 2 3 full factorial design analysis. The multivariate polynomial modelings indicated that the thermodynamic parameters are also affected by important interactive effects of the experimental factors and not by the temperature changes alone

  19. The removal of reactive dyes from aqueous solutions using chemically modified mesoporous silica in the presence of anionic surfactant-The temperature dependence and a thermodynamic multivariate analysis

    Energy Technology Data Exchange (ETDEWEB)

    Cestari, Antonio R. [Laboratory of Materials and Calorimetry, Departamento de Quimica/CCET, Universidade Federal de Sergipe, CEP 49100-000, Sao Cristovao, Sergipe (Brazil)], E-mail: cestari@ufs.br; Vieira, Eunice F.S.; Vieira, Glaucia S.; Costa, Luiz P. da; Tavares, Andrea M.G. [Laboratory of Materials and Calorimetry, Departamento de Quimica/CCET, Universidade Federal de Sergipe, CEP 49100-000, Sao Cristovao, Sergipe (Brazil); Loh, Watson; Airoldi, Claudio [Universidade Estadual de Campinas, Instituto de Quimica, CP 6154, 13083-970, Campinas, Sao Paulo (Brazil)

    2009-01-15

    The three-parameter Sips adsorption model was successfully employed to modeled equilibrium adsorption data of a yellow and a red dye onto a mesoporous aminopropyl-silica, in the presence of the surfactant sodium dodecylbenzenesulfonate (DBS) from 25 to 55 deg. C. The results were evaluated in relation to the previously reported surface tension measurements. The presence of curvatures of the vant Hoff plots suggested the presence of non-zero heat capacities terms ({delta}{sub ads}C{sub p}). For the yellow dye, it is observed that the values of {delta}{sub ads}H are almost all positive and they decrease in endothermicity, in the absence and in the presence of DBS, from 25 to 55 deg. C. For the red dye, there is an increase in endothermicity in relation to the temperature increase. The negative {delta}{sub ads}G values indicate spontaneous adsorption processes. Almost all adsorption entropy values ({delta}{sub ads}S) were positive. This suggests that entropy is a driving force of adsorption. The adsorption thermodynamic parameters were also evaluated using a new 2{sup 3} full factorial design analysis. The multivariate polynomial modelings indicated that the thermodynamic parameters are also affected by important interactive effects of the experimental factors and not by the temperature changes alone.

  20. Depth-dependent flow and pressure characteristics in cortical microvascular networks.

    Directory of Open Access Journals (Sweden)

    Franca Schmid

    2017-02-01

    Full Text Available A better knowledge of the flow and pressure distribution in realistic microvascular networks is needed for improving our understanding of neurovascular coupling mechanisms and the related measurement techniques. Here, numerical simulations with discrete tracking of red blood cells (RBCs are performed in three realistic microvascular networks from the mouse cerebral cortex. Our analysis is based on trajectories of individual RBCs and focuses on layer-specific flow phenomena until a cortical depth of 1 mm. The individual RBC trajectories reveal that in the capillary bed RBCs preferentially move in plane. Hence, the capillary flow field shows laminar patterns and a layer-specific analysis is valid. We demonstrate that for RBCs entering the capillary bed close to the cortical surface (< 400 μm the largest pressure drop takes place in the capillaries (37%, while for deeper regions arterioles are responsible for 61% of the total pressure drop. Further flow characteristics, such as capillary transit time or RBC velocity, also vary significantly over cortical depth. Comparison of purely topological characteristics with flow-based ones shows that a combined interpretation of topology and flow is indispensable. Our results provide evidence that it is crucial to consider layer-specific differences for all investigations related to the flow and pressure distribution in the cortical vasculature. These findings support the hypothesis that for an efficient oxygen up-regulation at least two regulation mechanisms must be playing hand in hand, namely cerebral blood flow increase and microvascular flow homogenization. However, the contribution of both regulation mechanisms to oxygen up-regulation likely varies over depth.

  1. Pressure dependence of the Curie temperature in the Kondo lattice compound YbNiSn

    Energy Technology Data Exchange (ETDEWEB)

    Sparn, G; Thompson, J D [Los Alamos National Lab., NM (United States); Hamzic, A [Dept. of Physics, Zagreb (Yugoslavia)

    1992-04-03

    We have measured the magnetic susceptibility (2 K < T < 300 K) and the electrical resistivity under pressure (1.2 K < T < 300 K; p < 20 kbar) of the Kondo lattice compound YbNiSn, which may be considered as the ''hole'' analogue of the isostructural compound CeNiSn. In contrast with CeNiSn, YbNiSn does not show an energy gap at low temperatures but instead undergoes a magnetic phase transition at T{sub M} = 5.5 K. The magnetic state might be either a weakly ferromagnetic or a complex antiferromagnetic state. By applying pressure the room temperature resistance {rho}{sub RT} decreases, while T{sub M} increases. This behavior can be interpreted with respect to Doniach's Kondo necklace model as a decrease in the local exchange coupling constant J with increasing pressure, which reduces Kondo spin compensation and favors long-range magnetic order. These results show that the idea that YbNiSn is the hole counterpart to CeNiSn holds well for the properties such as dT{sub M}/dP and d{rho}{sub RT}/dP but that it fails in more detailed aspects, such as the origin of the energy gap formation. (orig.).

  2. Pressure dependence of electron density distribution and d-p-π hybridization in titanate perovskite ferroelectrics

    Science.gov (United States)

    Yamanaka, Takamitsu; Nakamoto, Yuki; Ahart, Muhtar; Mao, Ho-kwang

    2018-04-01

    Electron density distributions of PbTi O3 , BaTi O3 , and SrTi O3 were determined by synchrotron x-ray powder diffraction up to 55 GPa at 300 K and ab initio quantum chemical molecular orbital (MO) calculations, together with a combination of maximum entropy method calculations. The intensity profiles of Bragg peaks reveal split atoms in both ferroelectric PbTi O3 and BaTi O3 , reflecting the two possible positions occupied by the Ti atom. The experimentally obtained atomic structure factor was used for the determination of the deformation in electron density and the d-p-π hybridization between dx z (and dy z) of Ti and px (and py) of O in the Ti-O bond. Ab initio MO calculations proved the change of the molecular orbital coupling and of Mulliken charges with a structure transformation. The Mulliken charge of Ti in the Ti O6 octahedron increased in the ionicity with increasing pressure in the cubic phase. The bonding nature is changed with a decrease in the hybridization of the Ti-O bond and the localization of the electron density with increasing pressure. The hybridization decreases with pressure and disappears in the cubic paraelectric phase, which has a much more localized electron density distribution.

  3. Instabilities of bellows: Dependence on internal pressure, end supports, and interactions in accelerator magnet systems

    International Nuclear Information System (INIS)

    Shutt, R.P.; Rehak, M.L.

    1990-01-01

    For superconducting magnets, one needs many bellows for connection of various helium cooling transfer lines in addition to beam tube bellows. There could be approximately 10,000 magnet interconnection bellows in the SSC exposed to an internal pressure. When axially compressed or internally pressurized, bellows can become unstable, leading to gross distortion or complete failure. If several bellows are contained in an assembly, failure modes might interact. If designed properly, large bellows can be a very feasible possibility for connecting the large tubular shells that support the magnet iron yokes and superconducting coils and contain supercritical helium for magnet cooling. We present here (1) a spring-supported bellows model, in order to develop necessary design features for bellows and end supports so that instabilities will not occur in the bellows pressure operating region, including some margin, (2) a model of three superconducting accelerator magnets connected by two large bellows, in order to ascertain that support requirements are satisfied and in order to study interaction effects between the two bellows. Reliability of bellows for our application will be stressed. 3 refs., 4 figs

  4. Thermodynamics of Radiation Modes

    Science.gov (United States)

    Pina, Eduardo; de la Selva, Sara Maria Teresa

    2010-01-01

    We study the equilibrium thermodynamics of the electromagnetic radiation in a cavity of a given volume and temperature. We found three levels of description, the thermodynamics of one mode, the thermodynamics of the distribution of frequencies in a band by summing over the frequencies in it and the global thermodynamics by summing over all the…

  5. The features of 24-hour ambulatory blood pressure in patients with diabetes mellitus depending on endothelial dysfunction

    Directory of Open Access Journals (Sweden)

    N.O. Pertseva

    2018-03-01

    Full Text Available Background. Arterial hypertension in patients with diabetes mellitus (DM plays a main role in the earlier formation of diabetic kidney disease (DKD. Endothelial dysfunction is considered to be a process based on the development of diabetic complications. It is important to study the markers, which gives the opportunity to identify DKD in early stage. Objective: to evaluate 24-h ambulatory blood pressure data in patients with DM and its correlation with estimated glomerular filtration rate and endothelial dysfunction. Materials and methods. The endothelial function was determined by the levels of transforming growth factor-beta 1 (TGF-b1 and vascular cell adhesion molecule 1 (VCAM-1. There were 124 patients with DM (66 with type 1 and 58 with type 2 under observation. Results. Levels of endothelial function (TGF-b1 and VCAM-1 indexes in patients with type 1 and type 2 DM depended on glomerular filtration rate. Between the indexes of endothelial function (TGF-b1, VCAM-1 and the 24-hour ambulatory blood pressure, there is strong and average correlation, therefore, parameters of 24-hour ambulatory blood pressure and presence of endothelial dysfunction can be considered as early signs of DKD progression in patients with DM. Conclusions. 24-hour ambulatory blood pressure in patients with DM on the early stages of diabetic nephropathy is characterized by significant circadian rhythm disorders. The insufficient night decline of blood pressure in patients with type 1 and type 2 DM characterizes the presence of diabetic nephropathy progression according to the indexes of 24-h ambulatory blood pressure.

  6. Thermodynamic and Mechanical Analysis of a Thermomagnetic Rotary Engine

    International Nuclear Information System (INIS)

    Fajar, D M; Khotimah, S N; Khairurrijal

    2016-01-01

    A heat engine in magnetic system had three thermodynamic coordinates: magnetic intensity ℋ, total magnetization ℳ, and temperature T, where the first two of them are respectively analogous to that of gaseous system: pressure P and volume V. Consequently, Carnot cycle that constitutes the principle of a heat engine in gaseous system is also valid on that in magnetic system. A thermomagnetic rotary engine is one model of it that was designed in the form of a ferromagnetic wheel that can rotates because of magnetization change at Curie temperature. The study is aimed to describe the thermodynamic and mechanical analysis of a thermomagnetic rotary engine and calculate the efficiencies. In thermodynamic view, the ideal processes are isothermal demagnetization, adiabatic demagnetization, isothermal magnetization, and adiabatic magnetization. The values of thermodynamic efficiency depend on temperature difference between hot and cold reservoir. In mechanical view, a rotational work is determined through calculation of moment of inertia and average angular speed. The value of mechanical efficiency is calculated from ratio between rotational work and heat received by system. The study also obtains exergetic efficiency that states the performance quality of the engine. (paper)

  7. Thermodynamic and Mechanical Analysis of a Thermomagnetic Rotary Engine

    Science.gov (United States)

    Fajar, D. M.; Khotimah, S. N.; Khairurrijal

    2016-08-01

    A heat engine in magnetic system had three thermodynamic coordinates: magnetic intensity ℋ, total magnetization ℳ, and temperature T, where the first two of them are respectively analogous to that of gaseous system: pressure P and volume V. Consequently, Carnot cycle that constitutes the principle of a heat engine in gaseous system is also valid on that in magnetic system. A thermomagnetic rotary engine is one model of it that was designed in the form of a ferromagnetic wheel that can rotates because of magnetization change at Curie temperature. The study is aimed to describe the thermodynamic and mechanical analysis of a thermomagnetic rotary engine and calculate the efficiencies. In thermodynamic view, the ideal processes are isothermal demagnetization, adiabatic demagnetization, isothermal magnetization, and adiabatic magnetization. The values of thermodynamic efficiency depend on temperature difference between hot and cold reservoir. In mechanical view, a rotational work is determined through calculation of moment of inertia and average angular speed. The value of mechanical efficiency is calculated from ratio between rotational work and heat received by system. The study also obtains exergetic efficiency that states the performance quality of the engine.

  8. Mathematical foundations of thermodynamics

    CERN Document Server

    Giles, R; Stark, M; Ulam, S

    2013-01-01

    Mathematical Foundations of Thermodynamics details the core concepts of the mathematical principles employed in thermodynamics. The book discusses the topics in a way that physical meanings are assigned to the theoretical terms. The coverage of the text includes the mechanical systems and adiabatic processes; topological considerations; and equilibrium states and potentials. The book also covers Galilean thermodynamics; symmetry in thermodynamics; and special relativistic thermodynamics. The book will be of great interest to practitioners and researchers of disciplines that deal with thermodyn

  9. Water Permeability of Pervious Concrete Is Dependent on the Applied Pressure and Testing Methods

    Directory of Open Access Journals (Sweden)

    Yinghong Qin

    2015-01-01

    Full Text Available Falling head method (FHM and constant head method (CHM are, respectively, used to test the water permeability of permeable concrete, using different water heads on the testing samples. The results indicate the apparent permeability of pervious concrete decreasing with the applied water head. The results also demonstrate the permeability measured from the FHM is lower than that from the CHM. The fundamental difference between the CHM and FHM is examined from the theory of fluid flowing through porous media. The testing results suggest that the water permeability of permeable concrete should be reported with the applied pressure and the associated testing method.

  10. Temperature and pressure dependence of the optical properties of Cr3+-doped Gd3Ga5O12 nanoparticles.

    Science.gov (United States)

    Martín-Rodríguez, R; Valiente, R; Rodríguez, F; Bettinelli, M

    2011-07-01

    Since the crystal-field strength at the Cr(3+) site is very close to the excited-state crossover (ESCO), this work investigates the optical properties of Cr(3+)-doped Gd(3)Ga(5)O(12) (GGG) nanoparticles as a function of temperature and pressure in order to establish the effect of the ESCO on the optical behaviour of nanocrystalline GGG. Luminescence, time-resolved emission and lifetime measurements have been performed on GGG:0.5% Cr(3+) nanoparticles in the 25-300 K temperature range, as well as under hydrostatic pressure up to 20 GPa. We show how low temperature and high pressure progressively transforms Cr(3+)(4)T(2) --> (4)A(2) broadband emission into a ruby-like (2)E --> (4)A(2) luminescence. This behaviour together with the lifetime dependence on pressure and temperature are explained on the basis of the spin-orbit interaction between the (4)T(2) and (2)E states of Cr(3+).

  11. Pressure-Dependent Light Emission of Charged and Neutral Excitons in Monolayer MoSe 2

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Xinpeng [State; Li, Fangfei [State; Lin, Jung-Fu [Department; Gong, Yuanbo [State; Huang, Xiaoli [State; Huang, Yanping [State; Han, Bo [State; Zhou, Qiang [State; Cui, Tian [State

    2017-07-19

    Tailoring the excitonic properties in two-dimensional monolayer transition metal dichalcogenides (TMDs) through strain engineering is an effective means to explore their potential applications in optoelectronics and nanoelectronics. Here we report pressure-tuned photon emission of trions and excitons in monolayer MoSe2 via a diamond anvil cell (DAC) through photoluminescence measurements and theoretical calculations. Under quasi-hydrostatic compressive strain, our results show neutral (X0) and charged (X–) exciton emission of monolayer MoSe2 can be effectively tuned by alcohol mixture vs inert argon pressure transmitting media (PTM). During this process, X– emission undergoes a continuous blue shift until reaching saturation, while X0 emission turns up splitting. The pressure-dependent charging effect observed in alcohol mixture PTM results in the increase of the X– exciton component and facilitates the pressure-tuned emission of X– excitons. This substantial tunability of X– and X0 excitons in MoSe2 can be extended to other 2D TMDs, which holds potential for developing strained and optical sensing devices.

  12. Pressure-composition isotherms and thermodynamic properties of TiF{sub 3}-enhanced Na{sub 2}LiAlH{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Fossdal, A. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway)]. E-mail: anita.fossdal@ife.no; Brinks, H.W. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway); Fonnelop, J.E. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway); Hauback, B.C. [Department of Physics, Institute for Energy Technology, P.O. Box 40, NO-2027 Kjeller (Norway)

    2005-07-19

    The mixed alanate Na{sub 2}LiAlH{sub 6} was prepared by ball-milling and subsequent heat-treatment under H{sub 2} pressure. After the synthesis, 2 mol% TiF{sub 3} was added by ball-milling. Pressure-composition isotherms were measured for the Ti-enhanced material in the temperature range of 170-250 deg C. A van't Hoff plot was constructed using the equilibrium desorption plateau pressures. From this plot, a dissociation enthalpy of 56.4 {+-} 0.4 kJ/mol H{sub 2} and a corresponding entropy of 137.9 {+-} 0.7 J/K mol H{sub 2} was found for Na{sub 2}LiAlH{sub 6}.

  13. The effects of pressure dependent constitutive model to simulate concrete structures failure under impact loads

    Science.gov (United States)

    Mokhatar, S. N.; Sonoda, Y.; Kamarudin, A. F.; Noh, M. S. Md; Tokumaru, S.

    2018-04-01

    The main objective of this paper is to explore the effect of confining pressure in the compression and tension zone by simulating the behaviour of reinforced concrete/mortar structures subjected to the impact load. The analysis comprises the numerical simulation of the influences of high mass low speed impact weight dropping on concrete structures, where the analyses are incorporated with meshless method namely as Smoothed Particle Hydrodynamics (SPH) method. The derivation of the plastic stiffness matrix of Drucker-Prager (DP) that extended from Von-Mises (VM) yield criteria to simulate the concrete behaviour were presented in this paper. In which, the displacements for concrete/mortar structures are assumed to be infinitesimal. Furthermore, the influence of the different material model of DP and VM that used numerically for concrete and mortar structures are also discussed. Validation upon existing experimental test results is carried out to investigate the effect of confining pressure, it is found that VM criterion causes unreal impact failure (flexural cracking) of concrete structures.

  14. Thermodynamics of a model solid with magnetoelastic coupling

    Science.gov (United States)

    Szałowski, K.; Balcerzak, T.; Jaščur, M.

    2018-01-01

    In the paper a study of a model magnetoelastic solid system is presented. The system of interest is a mean-field magnet with nearest-neighbour ferromagnetic interactions and the underlying s.c. crystalline lattice with the long-range Morse interatomic potential and the anharmonic Debye model for the lattice vibrations. The influence of the external magnetic field on the thermodynamics is investigated, with special emphasis put on the consequences of the magnetoelastic coupling, introduced by the power-law distance dependence of the magnetic exchange integral. Within the fully self-consistent, Gibbs energy-based formalism such thermodynamic quantities as the entropy, the specific heat as well as the lattice and magnetic response functions are calculated and discussed. To complete the picture, the magnetocaloric effect is characterized by analysis of the isothermal entropy change and the adiabatic temperature change in the presence of the external pressure.

  15. Operational methods of thermodynamics. Volume 1 - Temperature measurement

    Science.gov (United States)

    Eder, F. X.

    The principles of thermometry are examined, taking into account the concept of temperature, the Kelvin scale, the statistical theory of heat, negative absolute temperatures, the thermodynamic temperature scale, the thermodynamic temperature scale below 1 K, noise thermometry, temperature scales based on black-body radiation, acoustical thermometry, and the International Practical Temperature Scale 1968. Aspects of practical temperature measurement are discussed, giving attention to thermometers based on the expansion of a gas or a liquid, instruments utilizing the relative thermal expansion of two different metals, devices measuring the vapor pressure of a liquid, thermocouples, resistance thermometers, radiation pyrometers of various types, instruments utilizing the temperature dependence of a number of material characteristics, devices for temperature control, thermometer calibration, and aspects of thermometer installation and inertia. A description is presented of the approaches employed for the measurement of low temperatures.

  16. An analysis of the CSNI/GREST core concrete interaction chemical thermodynamic benchmark exercise using the MPEC2 computer code

    International Nuclear Information System (INIS)

    Muramatsu, Ken; Kondo, Yasuhiko; Uchida, Masaaki; Soda, Kunihisa

    1989-01-01

    Fission product (EP) release during a core concrete interaction (CCI) is an important factor of the uncertainty associated with a source term estimation for an LWR severe accident. An analysis was made on the CCI Chemical Thermodynamic Benchmark Exercise organized by OECD/NEA/CSNI Group of Experts on Source Terms (GREST) for investigating the uncertainty in thermodynamic modeling for CCI. The benchmark exercise was to calculate the equilibrium FP vapor pressure for given system of temperature, pressure, and debris composition. The benchmark consisted of two parts, A and B. Part A was a simplified problem intended to test the numerical techniques. In part B, the participants were requested to use their own best estimate thermodynamic data base to examine the variability of the results due to the difference in thermodynamic data base. JAERI participated in this benchmark exercise with use of the MPEC2 code. Chemical thermodynamic data base needed for analysis of Part B was taken from the VENESA code. This report describes the computer code used, inputs to the code, and results from the calculation by JAERI. The present calculation indicates that the FP vapor pressure depends strongly on temperature and Oxygen potential in core debris and the pattern of dependency may be different for different FP elements. (author)

  17. Pressure dependence of effective Coulomb interaction parameters in BaFe2As2 by first-principle calculation

    Science.gov (United States)

    Aghajani, M.; Hadipour, H.; Akhavan, M.

    2018-05-01

    Pressure dependence of the onsite Coulomb interactions of the BaFe2As2 has been studied by employing the constrained random phase approximation within first-principle calculations. Analyzing total and projected density of states, a pseudogap is found for dxy band at the energy roughly 0.25 eV higher than the Fermi level. Also, by applying pressure the spectral weight of the dxy orbital vanishes while other orbitals remain metallic. The different screening channels, as discussed in four different models, affect significantly on the Hubbard U while the Hund J remains almost unchanged. The average onsite bare and partially and fully screened Coulomb interactions increase with different rates upon compression. These different rates can be explained by competition between the electronic screening and reduction of bond lengths.

  18. Osmosis and thermodynamics explained by solute blocking.

    Science.gov (United States)

    Nelson, Peter Hugo

    2017-01-01

    A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic equilibrium occurs when the fraction of water molecules in solution matches the fraction of pure water molecules that have enough energy to overcome the pressure difference. Solute-blocking also provides a kinetic explanation for why Raoult's law and the other colligative properties depend on the mole fraction (but not the size) of the solute particles, resulting in a novel kinetic explanation for the entropy of mixing and chemical potential of ideal solutions. Some of its novel predictions have been confirmed; others can be tested experimentally or by simulation.

  19. Osmosis and thermodynamics explained by solute blocking

    Science.gov (United States)

    Nelson, Peter Hugo

    2016-01-01

    A solute-blocking model is presented that provides a kinetic explanation of osmosis and ideal solution thermodynamics. It validates a diffusive model of osmosis that is distinct from the traditional convective flow model of osmosis. Osmotic equilibrium occurs when the fraction of water molecules in solution matches the fraction of pure water molecules that have enough energy to overcome the pressure difference. Solute-blocking also provides a kinetic explanation for why Raoult’s law and the other colligative properties depend on the mole fraction (but not the size) of the solute particles, resulting in a novel kinetic explanation for the entropy of mixing and chemical potential of ideal solutions. Some of its novel predictions have been confirmed, others can be tested experimentally or by simulation. PMID:27225298

  20. Pressure effects on the structure, kinetic, and thermodynamic properties of heat-induced aggregation of protein studied by FT-IR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Taniguchi, Y [Applied Chemistry Department, Ritsumeikan University, Kusatsu, Shiga 525-8577 (Japan); Okuno, A [Research Department 3, Central Research, Bridgestone Co. Kodaira, Tokyo 187-8531 (Japan); Kato, M, E-mail: taniguti@sk.ritsumei.ac.j [Pharmaceutical Sciences Department, Ritsumeikan University, Kusatsu, Shiga 525-8577 (Japan)

    2010-03-01

    Pressure can retrain the heat-induced aggregation and dissociate the heat-induced aggregates. We observed the aggregation-preventing pressure effect and the aggregates-dissociating pressure effect to characterize the heat-induced aggregation of equine serum albumin (ESA) by FT-IR spectroscopy. The results suggest the {alpha}-helical structure collapses at the beginning of heat-induced aggregation through the swollen structure, and then the rearrangement of structure to the intermolecular {beta}-sheet takes place through partially unfolded structure. We determined the activation volume for the heat-induced aggregation ({Delta}V'' = +93 ml/mol) and the partial molar volume difference between native state and heat-induced aggregates ({Delta}V=+32 ml/mol). This positive partial molar volume difference suggests that the heat-induced aggregates have larger internal voids than the native structure. Moreover, the positive volume change implies that the formation of the intermolecular {beta}-sheet is unfavorable under high pressure.

  1. The Kinetic-Molecular and Thermodynamic Approaches to Osmotic Pressure: A Study of Dispute in Physical Chemistry and the Implications for Chemistry Education

    Science.gov (United States)

    De Berg, Kevin C.

    2006-01-01

    Osmotic pressure proves to be a useful topic for illustrating the disputes brought to bear on the chemistry profession when mathematics was introduced into its discipline. Some chemists of the late 19th century thought that the introduction of mathematics would destroy that "chemical feeling" or "experience" so necessary to the practice of…

  2. Pressure-induced structural transition and thermodynamic properties of RhN2 and the effect of metallic bonding on its hardness

    International Nuclear Information System (INIS)

    Liu Jun; Kuang Xiao-Yu; Wang Zhen-Hua; Huang Xiao-Fen

    2012-01-01

    The elastic constant, structural phase transition, and effect of metallic bonding on the hardness of RhN 2 under high pressure are investigated through the first-principles calculation by means of the pseudopotential plane-wave method. Three structures are chosen to investigate for RhN 2 , namely, simple hexagonal P6/mmm (denoted as SH), orthorhombic Pnnm (marcasite), and simple tetragonal P4/mbm (denoted as ST). Our calculations show that the SH phase is energetically more stable than the other two phases at zero pressure. On the basis of the third-order Birch—Murnaghan equation of states, we find that the phase transition pressures from an SH to a marcasite structure and from a marcasite to an ST structure are 1.09 GPa and 354.57 GPa, respectively. Elastic constants, formation enthalpies, shear modulus, Young's modulus, and Debye temperature of RhN 2 are derived. The calculated values are, generally speaking, in good agreement with the previous theoretical results. Meanwhile, it is found that the pressure has an important influence on physical properties. Moreover, the effect of metallic bonding on the hardness of RhN 2 is investigated. This is a quantitative investigation on the structural properties of RhN 2 , and it still awaits experimental confirmation. (condensed matter: structural, mechanical, and thermal properties)

  3. Thermodynamic tables to accompany Modern engineering thermodynamics

    CERN Document Server

    Balmer, Robert T

    2011-01-01

    This booklet is provided at no extra charge with new copies of Balmer's Modern Engineering Thermodynamics. It contains two appendices. Appendix C contains 40 thermodynamic tables, and Appendix D consists of 6 thermodynamic charts. These charts and tables are provided in a separate booklet to give instructors the flexibility of allowing students to bring the tables into exams. The booklet may be purchased separately if needed.

  4. Dependence of the lone pair of bismuth on coordination environment and pressure

    DEFF Research Database (Denmark)

    Olsen, Lars Arnskov; López-Solano, Javier; García, Alberto

    2010-01-01

    DFT calculations have been carried out for Cu4Bi5S10 and Bi2S3 to provide an analysis of the relation between electronic structure, lone electron pairs and the local geometry. The effect of pressure is considered in Bi2S3 and the results are compared to published experimental data. Bi3+ in Cu4Bi5S......-shared charge. These lobes are related to an effective Bi s–Bi p hybridization resulting from coupling to S p orbitals, supporting the modern view of the origin of the stereochemically active lone pair. No effective Bi s–p hybridization is seen for the symmetric site in Cu4Bi5S10, whereas Bi s–p hybridization...

  5. Human cerebral venous outflow pathway depends on posture and central venous pressure

    DEFF Research Database (Denmark)

    Gisolf, J; van Lieshout, J J; van Heusden, K

    2004-01-01

    and central venous pressure (CVP) on the distribution of cerebral outflow over the internal jugular veins and the vertebral plexus, using a mathematical model. Input to the model was a data set of beat-to-beat cerebral blood flow velocity and CVP measurements in 10 healthy subjects, during baseline rest......Internal jugular veins are the major cerebral venous outflow pathway in supine humans. In upright humans the positioning of these veins above heart level causes them to collapse. An alternative cerebral outflow pathway is the vertebral venous plexus. We set out to determine the effect of posture...... and a Valsalva manoeuvre in the supine and standing position. The model, consisting of 2 jugular veins, each a chain of 10 units containing nonlinear resistances and capacitors, and a vertebral plexus containing a resistance, showed blood flow mainly through the internal jugular veins in the supine position...

  6. Dependency of cerebral blood flow upon mean arterial pressure in patients with acute bacterial meningitis

    DEFF Research Database (Denmark)

    Møller, Kirsten; Larsen, Fin Stolze; Qvist, Jesper

    2000-01-01

    Diseases, Copenhagen University Hospital, Denmark. PATIENTS: Sixteen adult patients with acute bacterial meningitis. INTERVENTION: Infusion of norepinephrine to increase MAP. MEASUREMENTS: During a rise in MAP induced by norepinephrine infusion, we measured relative changes in CBF by transcranial Doppler......OBJECTIVE: Patients with acute bacterial meningitis are often treated with sympathomimetics to maintain an adequate mean arterial pressure (MAP). We studied the influence of such therapy on cerebral blood flow (CBF). DESIGN: Prospective physiologic trial. SETTING: The Department of Infectious....... Autoregulation was classified as impaired if Vmean increased by >10% per 30 mm Hg increase in MAP and if no lower limit of autoregulation was identified by the computer program; otherwise, autoregulation was classified as preserved. MAIN RESULTS: Initially, Vmean increased from a median value of 46 cm/sec (range...

  7. Time-dependent particle migration and margination in the pressure-driven channel flow of blood

    Science.gov (United States)

    Qi, Qin M.; Shaqfeh, Eric S. G.

    2018-03-01

    We present a theory to describe the time evolution of the red blood cell (RBC) and platelet concentration distributions in pressure-driven flow through a straight channel. This model is based on our previous theory for the steady-state distributions [Qi and Shaqfeh, Phys. Rev. Fluids 2, 093102 (2017), 10.1103/PhysRevFluids.2.093102] and captures the flow-induced nonuniformity of the concentrations of RBCs and platelets in the cross-flow direction. Starting with a uniform concentration, RBCs migrate away from the channel walls due to a shear-induced lift force and eventually reach steady state due to shear-induced diffusion, i.e., hydrodynamic "collisions" with other RBCs. On the other hand, platelets exit the cell-laden region due to RBC-platelet interactions and enter the cell-free layer, resulting in margination. To validate the theory, we also perform boundary integral simulations of blood flow in microchannels and directly compare various measureables between theory and simulation. The timescales associated with RBC migration and platelet margination are discussed in the context of the simulation and theory, and their importance in the function of microfluidic devices as well as the vascular network are elucidated. Due to the varying shear rate in pressure-driven flow and the wall-induced RBC lift, we report a separation of timescales for the transport in the near-wall region and in the bulk region. We also relate the transient problem to the axial variation of migration and margination, and we demonstrate how the relevant timescales can be used to predict corresponding entrance lengths. Our theory can serve as a fast and convenient alternative to large-scale simulations of these phenomena.

  8. The Dependency between the Arabian Peninsula Wet Events and Sea Level Pressure Patterns during Spring Season

    KAUST Repository

    El Kenawy, Ahmed M.

    2014-05-01

    This work investigates the relationships between regional extreme wet events in the Arabian Peninsula during the spring season (MAM) and sea level pressure (SLP) patterns. Based on NCEP/NCAR reanalysis data, S-mode principal components were computed from the de-seasonalized daily SLP for spring months between 1960 and 2013. The analysis covered a window for the region (15-70°E and 2.5-50°N). This window coupled different oceanic-land influences (e.g. the Indian, Mediterranean and the Sahara configurations) that may impart an effect on rainfall variations in the study domain. A set of eight significant circulation spatial patterns were retained, which explained 84.8% of the total explained variance. The derived patterns explained a wide variety of flows over the peninsula, with a clear distinction between zonal and meridional advections. The extreme wet events (R95 and R99) were defined from a relatively dense network of 209 observatories covering the peninsula, using the 95th and 99th percentile of rainfall distribution respectively. The links between the dominant SLP patterns and significant wet events were established and the physical interpretations of these associations were examined. The results, as revealed by the location and intensity of high pressure centers, highlight the strength of eastern and southeastern advections corresponding to these extreme events. Other patterns have a local character, suggesting an orographic origin of some wet events in the region. The relationships described in this research can advance the understanding of the large-scale processes that contribute to the wet weather events in the Arabian Peninsula. These findings can therefore contribute to better management of water resources and agricultural practices in the region.

  9. The temperature dependence of the isothermal bulk modulus at 1 bar pressure

    International Nuclear Information System (INIS)

    Garai, J.; Laugier, A.

    2007-01-01

    It is well established that the product of the volume coefficient of thermal expansion and the bulk modulus is nearly constant at temperatures higher than the Debye temperature. Using this approximation allows predicting the values of the bulk modulus. The derived analytical solution for the temperature dependence of the isothermal bulk modulus has been applied to ten substances. The good correlations to the experiments indicate that the expression may be useful for substances for which bulk modulus data are lacking

  10. Ab initio molecular dynamics study of temperature and pressure-dependent infrared dielectric functions of liquid methanol

    Directory of Open Access Journals (Sweden)

    C. C. Wang

    2017-03-01

    Full Text Available The temperature and pressure-dependent dielectric functions of liquids are of great importance to the thermal radiation transfer and the diagnosis and control of fuel combustion. In this work, we apply the state-of-the-art ab initio molecular dynamics (AIMD method to calculate the infrared dielectric functions of liquid methanol at 183–573 K and 0.1–160 MPa in the spectral range 10−4000 cm−1, and study the temperature and pressure effects on the dielectric functions. The AIMD approach is validated by the Infrared Variable Angle Spectroscopic Ellipsometry (IR-VASE experimental measurements at 298 K and 0.1 MPa, and the proposed IR-VASE method is verified by comparison with paper data of distilled water. The results of the AIMD approach agrees well with the experimental values of IR-VASE. The experimental and theoretical analyses indicate that the temperature and pressure exert a noticeable influence on the infrared dielectric functions of liquid methanol. As temperature increases, the average molecular dipole moment decreases. The amplitudes of dominant absorption peaks reduce to almost one half as temperature increases from 183 to 333 K at 0.1 MPa and from 273 to 573 K at 160 MPa. The absorption peaks below 1500 cm–1 show a redshift, while those centered around 3200 cm–1 show a blueshift. Moreover, larger average dipole moments are observed as pressure increases. The amplitudes of dominant absorption peaks increase to almost two times as pressure increases from 1 to 160 MPa at 373 K.

  11. Classical and statistical thermodynamics

    CERN Document Server

    Rizk, Hanna A

    2016-01-01

    This is a text book of thermodynamics for the student who seeks thorough training in science or engineering. Systematic and thorough treatment of the fundamental principles rather than presenting the large mass of facts has been stressed. The book includes some of the historical and humanistic background of thermodynamics, but without affecting the continuity of the analytical treatment. For a clearer and more profound understanding of thermodynamics this book is highly recommended. In this respect, the author believes that a sound grounding in classical thermodynamics is an essential prerequisite for the understanding of statistical thermodynamics. Such a book comprising the two wide branches of thermodynamics is in fact unprecedented. Being a written work dealing systematically with the two main branches of thermodynamics, namely classical thermodynamics and statistical thermodynamics, together with some important indexes under only one cover, this treatise is so eminently useful.

  12. Thermo-elastic plane deformations in doubly-connected domains with temperature and pressure which depend of the thermal conductivity

    Directory of Open Access Journals (Sweden)

    Giovanni Cimatti

    2014-05-01

    Full Text Available We propose a new weak formulation for the plane problem of thermoelastic theory in multiply-connected domains. This permits to avoid the difficulties connected with the Cesaro-Volterra boundary conditions in the related elliptic boundary-value problem. In the second part we consider a nonlinear version of the problem assuming that the thermal conductivity depends not only on the temperature but also on the pressure. Recent studies reveals that this situation can occur in practice. A theorem of existence and uniqueness is proved for this problem.

  13. A new macroscopically anisotropic pressure dependent yield function for metal matrix composite based on strain gradient plasticity for the microstructure

    DEFF Research Database (Denmark)

    Azizi, Reza; Legarth, Brian Nyvang; Niordson, Christian Frithiof

    2013-01-01

    Metal matrix composites with long aligned elastic fibers are studied using an energetic rate independent strain gradient plasticity theory with an isotropic pressure independent yield function at the microscale. The material response is homogenized to obtain a conventional macroscopic model...... is investigated numerically using a unit cell model with periodic boundary conditions containing a single fiber deformed under generalized plane strain conditions. The homogenized response can be modeled by conventional plasticity with an anisotropic yield surface and a free energy depending on plastic strain...

  14. Local thermodynamics and the generalized Gibbs-Duhem equation in systems with long-range interactions.

    Science.gov (United States)

    Latella, Ivan; Pérez-Madrid, Agustín

    2013-10-01

    The local thermodynamics of a system with long-range interactions in d dimensions is studied using the mean-field approximation. Long-range interactions are introduced through pair interaction potentials that decay as a power law in the interparticle distance. We compute the local entropy, Helmholtz free energy, and grand potential per particle in the microcanonical, canonical, and grand canonical ensembles, respectively. From the local entropy per particle we obtain the local equation of state of the system by using the condition of local thermodynamic equilibrium. This local equation of state has the form of the ideal gas equation of state, but with the density depending on the potential characterizing long-range interactions. By volume integration of the relation between the different thermodynamic potentials at the local level, we find the corresponding equation satisfied by the potentials at the global level. It is shown that the potential energy enters as a thermodynamic variable that modifies the global thermodynamic potentials. As a result, we find a generalized Gibbs-Duhem equation that relates the potential energy to the temperature, pressure, and chemical potential. For the marginal case where the power of the decaying interaction potential is equal to the dimension of the space, the usual Gibbs-Duhem equation is recovered. As examples of the application of this equation, we consider spatially uniform interaction potentials and the self-gravitating gas. We also point out a close relationship with the thermodynamics of small systems.

  15. Thermodynamic properties of vanadium

    International Nuclear Information System (INIS)

    Desai, P.D.

    1986-01-01

    This work reviews and discusses the data and information on the various thermodynamic properties of vanadium available through March 1985. These include the heat capacity and enthalpy, enthalpy of melting, vapor pressure, and enthalpy of vaporization. The existing data have been critically evaluated and analyzed, and the recommended values for heat capacity, enthalpy, entropy, and Gibbs energy function covering the temperature range from 1 to 3800 K have been generated. These values are referred to tempertures based on IPTS-1968. The units used for various properties are joules per mole (J. mol - 1 ). The estimated uncertainties in the heat capacity are +/-3% below 15 K, +/-10% from 15 to 150 K, +/-3% from 150 to 298.15 K, +/-2% from 298.15 to 1000 K, +/-3% from 1000 to the melting point (2202 K), and +/-5% in the liquid region

  16. Improved Estimates of Thermodynamic Parameters

    Science.gov (United States)

    Lawson, D. D.

    1982-01-01

    Techniques refined for estimating heat of vaporization and other parameters from molecular structure. Using parabolic equation with three adjustable parameters, heat of vaporization can be used to estimate boiling point, and vice versa. Boiling points and vapor pressures for some nonpolar liquids were estimated by improved method and compared with previously reported values. Technique for estimating thermodynamic parameters should make it easier for engineers to choose among candidate heat-exchange fluids for thermochemical cycles.

  17. Pressure and temperature-dependent quantum yields for the photodissociation of acetone between 279 and 327.5 nm

    Science.gov (United States)

    Blitz, M. A.; Heard, D. E.; Pilling, M. J.; Arnold, S. R.; Chipperfield, M. P.

    2004-03-01

    The photodissociation of acetone has been studied over the wavelength (λ) range 279-327.5 nm as a function of temperature (T) and pressure (p) using a spectroscopic method to monitor the acetyl (CH3CO) radical fragment. Above 310 nm the quantum yield (QY) is substantially smaller than previous measurements, and decreases with T. The QYs for production of CH3CO + CH3 and CH3 + CH3 + CO have been parameterised as a function of λ, p and T and used to calculate the altitude dependence of the photolysis frequency. In the upper troposphere (UT) the acetone photolysis lifetime is a factor of 2.5-10 longer, dependent upon latitude and season, than if the previously recommended QYs are used.

  18. The thermodynamic water retention capacity of solutions and gels.

    Science.gov (United States)

    Borchard, W; Jablonski, P

    2003-01-01

    The thermodynamic water retention capacity (WRC) has been defined and applied to different heterogeneous phase equilibria. This definition includes others known from the literature for testing heterogeneous systems. For the type of a real solution it is shown that at constant values of temperature and pressure the WRC is related to the difference of the chemical potential of water between the original state and the state after having applied a constraint. The dependence of WRC on concentration of a solute is predicted to be described by an e-function which has been experimentally confirmed in the literature.

  19. Human cerebral venous outflow pathway depends on posture and central venous pressure

    DEFF Research Database (Denmark)

    Gisolf, J; van Lieshout, J J; van Heusden, K

    2004-01-01

    Internal jugular veins are the major cerebral venous outflow pathway in supine humans. In upright humans the positioning of these veins above heart level causes them to collapse. An alternative cerebral outflow pathway is the vertebral venous plexus. We set out to determine the effect of posture...... and during a Valsalva manoeuvre in both body positions, correlate highly with model simulation of the jugular cross-sectional area (R(2) = 0.97). The results suggest that the cerebral venous flow distribution depends on posture and CVP: in supine humans the internal jugular veins are the primary pathway...

  20. Densities and derived thermodynamic properties of 1-heptanol and 2-heptanol at temperatures from 313 K to 363 K and pressures up to 22 MPa

    Energy Technology Data Exchange (ETDEWEB)

    Zuniga-Moreno, Abel [Laboratorio de Termodinamica, ESIQIE, Instituto Politecnico Nacional, Edif. Z, Secc. 6, 1er piso, UPALM Zacatenco, 07738 Lindavista, Mexico, D.F. (Mexico); Galicia-Luna, Luis A. [Laboratorio de Termodinamica, ESIQIE, Instituto Politecnico Nacional, Edif. Z, Secc. 6, 1er piso, UPALM Zacatenco, 07738 Lindavista, Mexico, D.F. (Mexico)], E-mail: lgalicial@ipn.mx; Betancourt-Cardenas, Felix F. [Laboratorio de Termodinamica, ESIQIE, Instituto Politecnico Nacional, Edif. Z, Secc. 6, 1er piso, UPALM Zacatenco, 07738 Lindavista, Mexico, D.F. (Mexico)

    2008-01-15

    Experimental densities were determined in liquid phase for 1-heptanol and 2-heptanol at temperatures from 313 K to 363 K and pressures up to 22 MPa using a vibrating tube densimeter. Water and nitrogen were used as reference fluids for the calibration of the vibrating tube densimeter. The uncertainties of the experimental measurements in the whole range of reported data are estimated to be {+-}0.03 K for temperature, {+-}0.008 MPa for pressure, and {+-}0.20 kg . m{sup -3} for density. The experimental data are correlated using a short empirical equation of six parameters and the 11-parameter Benedict-Webb-Rubin-Starling equation of state (BWRS EoS) using a least square optimization. Statistical values to evaluate the different correlations are reported. Published density data of 1-heptanol are compared with values calculated with the 6-parameter equation using the parameters obtained in this work. The experimental data determined here are also compared with an available correlation for 1-heptanol. Densities of 2-heptanol at high pressure were not found in the literature and the data reported here represent the first set of data reported in the literature. Isothermal compressibilities and isobaric thermal expansivity are calculated using the 6-parameter equation for both alcohols within uncertainties estimated to be {+-}0.025 Gpa{sup -1} and {+-}4 x 10{sup -7} K{sup -1}, respectively.

  1. Densities and derived thermodynamic properties of 1-heptanol and 2-heptanol at temperatures from 313 K to 363 K and pressures up to 22 MPa

    International Nuclear Information System (INIS)

    Zuniga-Moreno, Abel; Galicia-Luna, Luis A.; Betancourt-Cardenas, Felix F.

    2008-01-01

    Experimental densities were determined in liquid phase for 1-heptanol and 2-heptanol at temperatures from 313 K to 363 K and pressures up to 22 MPa using a vibrating tube densimeter. Water and nitrogen were used as reference fluids for the calibration of the vibrating tube densimeter. The uncertainties of the experimental measurements in the whole range of reported data are estimated to be ±0.03 K for temperature, ±0.008 MPa for pressure, and ±0.20 kg . m -3 for density. The experimental data are correlated using a short empirical equation of six parameters and the 11-parameter Benedict-Webb-Rubin-Starling equation of state (BWRS EoS) using a least square optimization. Statistical values to evaluate the different correlations are reported. Published density data of 1-heptanol are compared with values calculated with the 6-parameter equation using the parameters obtained in this work. The experimental data determined here are also compared with an available correlation for 1-heptanol. Densities of 2-heptanol at high pressure were not found in the literature and the data reported here represent the first set of data reported in the literature. Isothermal compressibilities and isobaric thermal expansivity are calculated using the 6-parameter equation for both alcohols within uncertainties estimated to be ±0.025 Gpa -1 and ±4 x 10 -7 K -1 , respectively

  2. The effect of halogen hetero-atoms on the vapor pressures and thermodynamics of polycyclic aromatic compounds measured via the Knudsen effusion technique

    International Nuclear Information System (INIS)

    Goldfarb, Jillian L.; Suuberg, Eric M.

    2008-01-01

    Knowledge of vapor pressures of high molar mass organics is essential to predicting their behavior in combustion systems as well as their fate and transport within the environment. This study involved polycyclic aromatic compounds (PACs) containing halogen hetero-atoms, including bromine and chlorine. The vapor pressures of eight PACs, ranging in molar mass from (212 to 336) g . mol -1 , were measured using the isothermal Knudsen effusion technique over the temperature range of (296 to 408) K. These compounds included those with few or no data available in the literature, namely: 1,4-dibromonaphthalene, 5-bromoacenaphthene, 9-bromoanthracene, 1,5-dibromoanthracene, 9,10-dibromoanthracene, 2-chloroanthracene, 9,10-dichloroanthracene, and 1-bromopyrene. Enthalpies of sublimation of these compounds were determined via application of the Clausius-Clapeyron equation. An analysis is presented on the effects of the addition of halogen hetero-atoms to pure polycyclic aromatic hydrocarbons using these data as well as available literature data. As expected, the addition of halogens onto these PACs increases their enthalpies of sublimation and decreases their vapor pressures as compared to the parent compounds

  3. Thermodynamic properties of cyclohexanamines: Experimental and theoretical study

    International Nuclear Information System (INIS)

    Verevkin, Sergey P.; Emeĺyanenko, Vladimir N.

    2015-01-01

    Highlights: • Vapor pressures of four cyclohexanamine derivatives were measured. • Vaporization enthalpies were derived and compared with the literature. • Thermochemical data tested for consistency using additivity rules and computations. • Contradiction between available liquid phase enthalpies of formation was resolved. • Strength of intra-molecular hydrogen bonding in cyclohexyl-1,2-diamines assessed. - Abstract: Vapor pressures of cyclohexanamine, N-methyl-cyclohexanamine, N,N-dimethyl-cyclohexanamine, and N-cyclohexyl-cyclohexanamine were measured using the transpiration method. Molar enthalpies of vaporization of cyclohexanamine derivatives were derived from vapor pressure temperature dependences. Thermodynamic data on cyclohexanamine derivatives available in the literature were collected and treated uniformly. Consistency of the experimental data was proved with a group- contribution method and quantum-chemical calculations. Evaluated vaporization and formation enthalpies of cyclohexanamine derivatives were recommended for practical thermochemical calculations

  4. InN/GaN Superlattices: Band Structures and Their Pressure Dependence

    DEFF Research Database (Denmark)

    Gorczyca, Iza; Suski, Tadek; Staszczak, Grzegorz

    2013-01-01

    Creation of short-period InN/GaN superlattices is one of the possible ways of conducting band gap engineering in the green-blue range of the spectrum. The present paper reports results of photoluminescence experiments, including pressure effects, on a superlattice sample consisting of unit cells...... with one monolayer of InN and 40 monolayers of GaN. The results are compared with calculations performed for different types of superlattices: InN/GaN, InGaN/GaN, and InN/InGaN/GaN with single monolayers of InN and/or InGaN. The superlattices are simulated by band structure calculations based on the local...... density approximation (LDA) with a semi-empirical correction for the ‘‘LDA gap error’’. A similarity is observed between the results of calculations for an InGaN/GaN superlattice (with one monolayer of InGaN) and the experimental results. This indicates that the fabricated InN quantum wells may contain...

  5. Cocoa reduces blood pressure and insulin resistance and improves endothelium-dependent vasodilation in hypertensives.

    Science.gov (United States)

    Grassi, Davide; Necozione, Stefano; Lippi, Cristina; Croce, Giuseppe; Valeri, Letizia; Pasqualetti, Paolo; Desideri, Giovambattista; Blumberg, Jeffrey B; Ferri, Claudio

    2005-08-01

    Consumption of flavanol-rich dark chocolate (DC) has been shown to decrease blood pressure (BP) and insulin resistance in healthy subjects, suggesting similar benefits in patients with essential hypertension (EH). Therefore, we tested the effect of DC on 24-hour ambulatory BP, flow-mediated dilation (FMD), and oral glucose tolerance tests (OGTTs) in patients with EH. After a 7-day chocolate-free run-in phase, 20 never-treated, grade I patients with EH (10 males; 43.7+/-7.8 years) were randomized to receive either 100 g per day DC (containing 88 mg flavanols) or 90 g per day flavanol-free white chocolate (WC) in an isocaloric manner for 15 days. After a second 7-day chocolate-free period, patients were crossed over to the other treatment. Noninvasive 24-hour ambulatory BP, FMD, OGTT, serum cholesterol, and markers of vascular inflammation were evaluated at the end of each treatment. The homeostasis model assessment of insulin resistance (HOMA-IR), quantitative insulin sensitivity check index (QUICKI), and insulin sensitivity index (ISI) were calculated from OGTT values. Ambulatory BP decreased after DC (24-hour systolic BP -11.9+/-7.7 mm Hg, Pbenefit if included as part of a healthy diet for patients with EH.

  6. Pressure Dependent Product Formation in the Photochemically Initiated Allyl + Allyl Reaction

    Directory of Open Access Journals (Sweden)

    Thomas Zeuch

    2013-11-01

    Full Text Available Photochemically driven reactions involving unsaturated radicals produce a thick global layer of organic haze on Titan, Saturn’s largest moon. The allyl radical self-reaction is an example for this type of chemistry and was examined at room temperature from an experimental and kinetic modelling perspective. The experiments were performed in a static reactor with a volume of 5 L under wall free conditions. The allyl radicals were produced from laser flash photolysis of three different precursors allyl bromide (C3H5Br, allyl chloride (C3H5Cl, and 1,5-hexadiene (CH2CH(CH22CHCH2 at 193 nm. Stable products were identified by their characteristic vibrational modes and quantified using FTIR spectroscopy. In addition to the (re- combination pathway C3H5+C3H5 → C6H10 we found at low pressures around 1 mbar the highest final product yields for allene and propene for the precursor C3H5Br. A kinetic analysis indicates that the end product formation is influenced by specific reaction kinetics of photochemically activated allyl radicals. Above 10 mbar the (re- combination pathway becomes dominant. These findings exemplify the specificities of reaction kinetics involving chemically activated species, which for certain conditions cannot be simply deduced from combustion kinetics or atmospheric chemistry on Earth.

  7. Theoretical study of the pressure dependent rate constants of the thermal decomposition of β-propiolactone

    Directory of Open Access Journals (Sweden)

    Abolfazl Shiroudi

    2015-09-01

    Full Text Available A theoretical study of the thermal decomposition of β-propiolactone is carried out using ab initio molecular orbital (MO methods at the MP2/6-311+G∗∗ level and Rice–Ramsperger–Kassel–Marcus (RRKM theory. The reported experimental results showed that decomposition of β-propiolactone occurred by three competing homogeneous and first order reactions. For the three reactions, the calculation was also performed at the MP2/6-311+G∗∗ level of theory, as well as by single-point calculations at the B3LYP/6-311+G∗∗//MP2/6-311+G∗∗, and MP4/6-311+G∗∗//MP2/6-311+G∗∗ levels of theory. The fall-off pressures for the decomposition in these reactions are found to be 2.415, 9.423 × 10−2 and 3.676 × 10−3 mmHg, respectively.

  8. The Grid Density Dependence of the Unsteady Pressures of the J-2X Turbines

    Science.gov (United States)

    Schmauch, Preston B.

    2011-01-01

    The J-2X engine was originally designed for the upper stage of the cancelled Crew Launch Vehicle. Although the Crew Launch Vehicle was cancelled the J-2X engine, which is currently undergoing hot-fire testing, may be used on future programs. The J-2X engine is a direct descendent of the J-2 engine which powered the upper stage during the Apollo program. Many changes including a thrust increase from 230K to 294K lbf have been implemented in this engine. As part of the design requirements, the turbine blades must meet minimum high cycle fatigue factors of safety for various vibrational modes that have resonant frequencies in the engine's operating range. The unsteady blade loading is calculated directly from CFD simulations. A grid density study was performed to understand the sensitivity of the spatial loading and the magnitude of the on blade loading due to changes in grid density. Given that the unsteady blade loading has a first order effect on the high cycle fatigue factors of safety, it is important to understand the level of convergence when applying the unsteady loads. The convergence of the unsteady pressures of several grid densities will be presented for various frequencies in the engine's operating range.

  9. Pressure dependence of electron temperature using rf-floated electrostatic probes in rf plasmas

    International Nuclear Information System (INIS)

    Cantin, A.; Gagne, R.R.J.

    1977-01-01

    A new technique, which eliminates ac between probe and plasma by means of a ''follower'', permits electrostatic probes to be used in rf plasmas with a degree of confidence and accuracy which is equal, if not better, to that for a dc discharge. Measurements in argon, using this technique, have shown that electron temperature (T/sub e/) in an rf discharge is not higher than in dc discharge. Moreover the values of T/sub e/ do not agree with von Engel's law, but are in close agreement with a theory based on free diffusion and extrapolated up to values of pR=20 Torr cm (pressure times tube radius). These results are in contradiction with published electrostatic probe results for a positive column, but agree with published results as determined by microwave radiometry and optical spectroscopy. The hypothesis is made that the supporting evidence in favor of von Engel's law, afforded by published electrostatic probe results, could be due to an artifact

  10. The volume dependence of thermal pressure in perovskite and other minerals

    Science.gov (United States)

    Anderson, Orson L.

    1999-04-01

    This is a review paper concerning the thermal pressure, PTH, of solids and the conditions under which it is independent of volume. When PTH is independent of V, the general equation of state (EoS) reduces from P(V,T)=P 1(V,0)+P TH(V,T) to P(V,T)=P 1(V,0)+P THV 0,T , and thus is separated into two independent mathematical functions. P1( V,0) is the isothermal EoS. Four tests of thermoelastic data are shown to determine the T and V range in which PTH is independent of volume. Eighteen solids are examined. Most of these are minerals, but two metals, three alkali metals and three noble gases are also included. The focus is on three lower mantle minerals, MgSiO 3, MgO, and CaSiO 3. For these three minerals (∂ PTH/∂ V) T vanishes at conditions of the lower mantle, but PTH is a function of V at ambient conditions. However, for most solids, (∂ PTH/∂ V) T becomes zero at high temperature. The behavior of (∂ PTH/∂ V) T is apparently not correlated with such properties as crystal class, chemical composition, bonding type, and anharmonicity. The vanishing of (∂ PTH/∂ V) T is strictly a high temperature property of solids.

  11. Size effects on failure behaviour of reactor pressure vessel steel and their dependence on deformation inhomogeneity

    International Nuclear Information System (INIS)

    Aktaa, J.; Klotz, M.; Schmitt, R.

    2003-01-01

    The investigation of the size dependence of the material behaviour and particularly of the failure strain is the main objective of the European research project LISSAC (Limit Strains for Severe Accident Conditions). Within our activities in LISSAC, tensile test series with specimens of similar geometry and different sizes are performed. The specimens, cut from the wall of a real reactor vessel, are flat with a central hole, flat with a double edge notch as well as round with a circumferential notch in order to obtain inhomogeneous deformation with high strain gradients, which will be higher in the smaller specimens and might be responsible for size effects. An additional variation of the strain gradient is obtained by varying the central hole radius of the flat specimens, with three different hole geometries being considered: round hole, increased round hole and slot. During the tests optical methods are used for measuring local deformations and partly local strain gradients. The results obtained show a size effect neither on the global nor on the local deformation behaviour, whereas the damage and failure behaviour is influenced significantly by the size of the specimen. On the basis of the surface deformation measurements, finite element calculations are performed to estimate the local failure strains as well as the corresponding strain gradients. A clear dependence of local failure strains on strain gradients is obtained. (author)

  12. RNA Thermodynamic Structural Entropy.

    Science.gov (United States)

    Garcia-Martin, Juan Antonio; Clote, Peter

    2015-01-01

    Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http

  13. RNA Thermodynamic Structural Entropy.

    Directory of Open Access Journals (Sweden)

    Juan Antonio Garcia-Martin

    Full Text Available Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs. However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http

  14. Thermodynamic Database for Zirconium Alloys

    International Nuclear Information System (INIS)

    Jerlerud Perez, Rosa

    2003-05-01

    For many decades zirconium alloys have been commonly used in the nuclear power industry as fuel cladding material. Besides their good corrosion resistance and acceptable mechanical properties the main reason of using these alloys is the low neutron absorption. Zirconium alloys are exposed to a very severe environment during the nuclear fission process and there is a demand for better design of this material. To meet this requirement a thermodynamic database is developed to support material designers. In this thesis some aspects about the development of a thermodynamic database for zirconium alloys are presented. A thermodynamic database represents an important facility in applying thermodynamic equilibrium calculations for a given material providing: 1) relevant information about the thermodynamic properties of the alloys e.g. enthalpies, activities, heat capacity, and 2) significant information for the manufacturing process e.g. heat treatment temperature. The basic information in the database is first the unary data, i.e. pure elements; those are taken from the compilation of the Scientific Group Thermodata Europe (SGTE) and then the binary and ternary systems. All phases present in those binary and ternary systems are described by means of the Gibbs energy dependence on composition and temperature. Many of those binary systems have been taken from published or unpublished works and others have been assessed in the present work. All the calculations have been made using Thermo C alc software and the representation of the Gibbs energy obtained by applying Calphad technique

  15. Anisotropic pressure dependence of Tc in single-crystal YBa2Cu3O7 via thermal expansion

    International Nuclear Information System (INIS)

    Meingast, C.; Blank, B.; Buerkle, H.; Obst, B.; Wolf, T.; Wuehl, H.; Selvamanickam, V.; Salama, K.

    1990-01-01

    High-resolution anisotropic-thermal-expansion measurements of single-crystalline and oriented-grained YBa 2 Cu 3 O 7 at the superconducting transition are presented for the first time. Discontinuities in the thermal-expansion coefficient α ab [Δα ab =(15--23)x10 -8 K -1 ], measured with a capacitance dilatometer, are found to occur in both samples. No discontinuity in α c (|Δα c | -8 K -1 ) is observed in either sample, although α c (T) shows a distinct change of slope at T c . The specific-heat discontinuity ΔC p of both samples was also measured and is used, along with the Δα's, to calculate the dependence of T c on uniaxial pressure and uniaxial strain to first order. T c is predicted to increase with pressure applied perpendicular to the c axis (dT c /dp ab =0.04--0.09 K/kbar) and to be insensitive to pressure parallel to the c axis. Uniaxial strain, on the other hand, is found to increase T c about equally in both directions

  16. Salt-induced epithelial-to-mesenchymal transition in Dahl salt-sensitive rats is dependent on elevated blood pressure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y.; Mu, J.J.; Liu, F.Q.; Ren, K.Y.; Xiao, H.Y. [Xi' an Jiaotong University, Medical College, First Affiliated Hospital, Cardiovascular Department, Xi' an, China, Cardiovascular Department, First Affiliated Hospital, Medical College, Xi' an Jiaotong University, Xi' an (China); Ministry of Education, Key Laboratory of Environment and Genes Related to Diseases, Xi' an, China, Key Laboratory of Environment and Genes Related to Diseases, Ministry of Education, Xi' an (China); Yang, Z. [Xi' an Jiaotong University, Medical College, First Affiliated Hospital, Department of Pathology, Xi' an, China, Department of Pathology, First Affiliated Hospital, Medical College, Xi' an Jiaotong University, Xi' an (China); Yuan, Z.Y. [Xi' an Jiaotong University, Medical College, First Affiliated Hospital, Cardiovascular Department, Xi' an, China, Cardiovascular Department, First Affiliated Hospital, Medical College, Xi' an Jiaotong University, Xi' an (China); Ministry of Education, Key Laboratory of Environment and Genes Related to Diseases, Xi' an, China, Key Laboratory of Environment and Genes Related to Diseases, Ministry of Education, Xi' an (China)

    2014-03-03

    Dietary salt intake has been linked to hypertension and cardiovascular disease. Accumulating evidence has indicated that salt-sensitive individuals on high salt intake are more likely to develop renal fibrosis. Epithelial-to-mesenchymal transition (EMT) participates in the development and progression of renal fibrosis in humans and animals. The objective of this study was to investigate the impact of a high-salt diet on EMT in Dahl salt-sensitive (SS) rats. Twenty-four male SS and consomic SS-13{sup BN} rats were randomized to a normal diet or a high-salt diet. After 4 weeks, systolic blood pressure (SBP) and albuminuria were analyzed, and renal fibrosis was histopathologically evaluated. Tubular EMT was evaluated using immunohistochemistry and real-time PCR with E-cadherin and alpha smooth muscle actin (α-SMA). After 4 weeks, SBP and albuminuria were significantly increased in the SS high-salt group compared with the normal diet group. Dietary salt intake induced renal fibrosis and tubular EMT as identified by reduced expression of E-cadherin and enhanced expression of α-SMA in SS rats. Both blood pressure and renal interstitial fibrosis were negatively correlated with E-cadherin but positively correlated with α-SMA. Salt intake induced tubular EMT and renal injury in SS rats, and this relationship might depend on the increase in blood pressure.

  17. Atmospheric reaction of Cl + methacrolein: a theoretical study on the mechanism, and pressure- and temperature-dependent rate constants.

    Science.gov (United States)

    Sun, Cuihong; Xu, Baoen; Zhang, Shaowen

    2014-05-22

    Methacrolein is a major degradation product of isoprene, the reaction of methacrolein with Cl atoms may play some roles in the degradation of isoprene where these species are relatively abundant. However, the energetics and kinetics of this reaction, which govern the reaction branching, are still not well understood so far. In the present study, two-dimensional potential energy surfaces were constructed to analyze the minimum energy path of the barrierless addition process between Cl and the C═C double bond of methacrolein, which reveals that the terminal addition intermediate is directly formed from the addition reaction. The terminal addition intermediate can further yield different products among which the reaction paths abstracting the aldehyde hydrogen atom and the methyl hydrogen atom are dominant reaction exits. The minimum reaction path for the direct aldehydic hydrogen atom abstraction is also obtained. The reaction kinetics was calculated by the variational transition state theory in conjunction with the master equation method. From the theoretical model we predicted that the overall rate constant of the Cl + methacrolein reaction at 297 K and atmospheric pressure is koverall = 2.3× 10(-10) cm(3) molecule(-1) s(-1), and the branching ratio of the aldehydic hydrogen abstraction is about 12%. The reaction is pressure dependent at P pressure limit at about 100 Torr. The calculated results could well account for the experimental observations.

  18. Salt-induced epithelial-to-mesenchymal transition in Dahl salt-sensitive rats is dependent on elevated blood pressure

    International Nuclear Information System (INIS)

    Wang, Y.; Mu, J.J.; Liu, F.Q.; Ren, K.Y.; Xiao, H.Y.; Yang, Z.; Yuan, Z.Y.

    2014-01-01

    Dietary salt intake has been linked to hypertension and cardiovascular disease. Accumulating evidence has indicated that salt-sensitive individuals on high salt intake are more likely to develop renal fibrosis. Epithelial-to-mesenchymal transition (EMT) participates in the development and progression of renal fibrosis in humans and animals. The objective of this study was to investigate the impact of a high-salt diet on EMT in Dahl salt-sensitive (SS) rats. Twenty-four male SS and consomic SS-13 BN rats were randomized to a normal diet or a high-salt diet. After 4 weeks, systolic blood pressure (SBP) and albuminuria were analyzed, and renal fibrosis was histopathologically evaluated. Tubular EMT was evaluated using immunohistochemistry and real-time PCR with E-cadherin and alpha smooth muscle actin (α-SMA). After 4 weeks, SBP and albuminuria were significantly increased in the SS high-salt group compared with the normal diet group. Dietary salt intake induced renal fibrosis and tubular EMT as identified by reduced expression of E-cadherin and enhanced expression of α-SMA in SS rats. Both blood pressure and renal interstitial fibrosis were negatively correlated with E-cadherin but positively correlated with α-SMA. Salt intake induced tubular EMT and renal injury in SS rats, and this relationship might depend on the increase in blood pressure

  19. Thermodynamic properties of water molecules in the presence of cosolute depend on DNA structure: a study using grid inhomogeneous solvation theory

    Science.gov (United States)

    Nakano, Miki; Tateishi-Karimata, Hisae; Tanaka, Shigenori; Tama, Florence; Miyashita, Osamu; Nakano, Shu-ichi; Sugimoto, Naoki

    2015-01-01

    In conditions that mimic those of the living cell, where various biomolecules and other components are present, DNA strands can adopt many structures in addition to the canonical B-form duplex. Previous studies in the presence of cosolutes that induce molecular crowding showed that thermal stabilities of DNA structures are associated with the properties of the water molecules around the DNAs. To understand how cosolutes, such as ethylene glycol, affect the thermal stability of DNA structures, we investigated the thermodynamic properties of water molecules around a hairpin duplex and a G-quadruplex using grid inhomogeneous solvation theory (GIST) with or without cosolutes. Our analysis indicated that (i) cosolutes increased the free energy of water molecules around DNA by disrupting water–water interactions, (ii) ethylene glycol more effectively disrupted water–water interactions around Watson–Crick base pairs than those around G-quartets or non-paired bases, (iii) due to the negative electrostatic potential there was a thicker hydration shell around G-quartets than around Watson–Crick-paired bases. Our findings suggest that the thermal stability of the hydration shell around DNAs is one factor that affects the thermal stabilities of DNA structures under the crowding conditions. PMID:26538600

  20. Thermodynamic properties of uranium--mercury system

    International Nuclear Information System (INIS)

    Lee, T.S.

    1979-01-01

    The EMF values in the fused salt cells of the type U(α)/KCl--LiCl--BaCl 2 eutectic, UCl 3 /U--Hg alloy, for the different two-phase alloys in the uranium--mercury system have been measured and the thermodynamic properties of this system have been calculated. These calculated values are in good agreement with values based on mercury vapor pressure measurements made by previous investigators. The inconsistency of the thermodynamic properties with the phase diagram determined by Frost are also confirmed. A tentative phase diagram based on the thermodynamic properties measured in this work was constructed