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Palladium silicide was formed on the sol-gel derived SiO2 supported Pd catalysts prepared by ion-exchange method (Pd/SiO2-SG-ion). However, the catalysts exhibited superior performances than commercial SiO2 supported ones in liquid-phase semihydrogenation of phenylacetylene. It was probably due to an inhibition of a product of styrene, which is adsorbed on the surface of Pd, more strongly on Pd/SiO2-SG in which Pd is electron-deficient as shown by larger binding energy from XPS results.

International Nuclear Information System (INIS)

4.82 wt% AIN and 2.98 wt% Y_2O_3 were added to Si_3N_4 as sintering agents in order to have #alpha#_Sialon composition of x=0.15 and monoclinic ZrO_2 between 0 to 10 wt% was admixed with Si_3N_4 based ceramics were fabricated by hot-pressing at 1,750 deg C for 90 min under 30 MPa in argon and nitrogen atmospheres effects of sintering atmospheres and addition of ZrO_2 on mechanical properties of Si_3N_4 based ceramics were investigated. As ZrO_2 content increased, the fraction of #alpha#-Sialon tended to decrease and the amount of cubic ZrO_2 increased because Y_2O_3 acted as the stabilizer of ZrO_2. The sintering atmospheres didn't affect on the sintering behavior and the product phases in hot-pressing of Si_3N_4. Bending strength increased when ...

International Nuclear Information System (INIS)

Highly conductive biaxially textured RuO_2 thin films were deposited on technically important SiO_2/Si substrates by pulsed laser deposition, where yttria-stabilized zirconia (YSZ) produced by ion-beam-assisted-deposition (IBAD) was used as a template to enhance the biaxial texture of RuO_2 on SiO_2/Si. The biaxially oriented RuO_2 had a room-temperature resistivity of 37 #mu##OMEGA#-cm and residual resistivity ratio above 2. We then deposited Ba_0_._5Sr_0_._5TiO_3 thin films on RuO_2/IBAD-YSZ/SiO_2/Si. The Ba_0_._5Sr_0_._5TiO_3 had a pure (111) orientation normal to the substrate surface and a dielectric constant above 360 at 100 kHz. copyright 1998 Materials Research Society.

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Ordered mesoporous C-TiO2 nanocomposites with crystalline framework were prepared by the evaporation-induced triconstituent co-assembly method. The products were characterized by XRD, TEM, N2 adsorption-desorption and TG. Their microwave absorption properties were investigated by mixing the product and epoxy resin. It is found that the peak with minimum reflection loss value moves to lower frequencies and the ordered mesoporous C-TiO2 nanocomposite possesses an excellent microwave absorbing property with the maximum reflection loss of -25.4 dB and the bandwidth lower than -10 dB is 6.6 GHz. The attenuation of microwave can be attributed to dielectric loss and their absorption mechanism is discussed in detail. The mesoporous C-TiO2 nanocomposites also exhibit a lower infrared emissivity in the wavelength from 8 to 14 ?m ...

UK PubMed Central (United Kingdom)

BackgroundIn this study we investigated the predictability of three thermodynamic quantities related to complex formation. As a model system we chose the host-guest complexes of...Full Text Available

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... Chem. Res., in press, 2006. 8. Smith, BL, Bruno, TJ, Advanced distillation curve measurement with a model predictive temperature controller. Int. ...

Science.gov (United States)

We prepared submicron-scale spherical hollow particles of anatase TiO2 by using a polystyrene-bead template. The obtained particles were very uniform in size, with a diameter of 490 nm and a shell thickness of 30 nm. The Brunauer-Emmett-Teller surface area measurements revealed a large value of 70 m2/g. The photocatalytic property was investigated by the complete decomposition of gaseous isopropyl alcohol under UV irradiation. It was indicated that the activity of the hollow spheres was 1.8 times higher than that of the conventional P25 TiO2 nanoparticles with a diameter of 30 nm. Furthermore, we fabricated a dye-sensitized solar cell (DSC) using an electrode of the TiO2 hollow spheres, and examined the photovoltaic performance under simulated sunlight. Although the per-area efficiency was rather low (1.26%) because of a low area density of ...

International Nuclear Information System (INIS)

First-principles plane-wave pseudopotential and full-potential linearized-augmented plane-wave methods have been used to study the elastic and electronic properties of several potential superhard RuO_2 phases. The structures, relative stabilities, and the elastic constants and bulk moduli of these phases have been calculated within local-density approximation (LDA) and generalized gradient approximation (GGA). In RuO_2, the LDA and GGA approximations yield smaller and larger lattice constants, respectively, for the Pa3-bar-RuO_2 structure. The internal structural parameter for oxygen atoms in the Pa3-bar structure has a volume dependence that differs from the experimental result and therefore implies a significantly different compression mechanism. The calculated bulk moduli are very similar for the fluorite and Pa3-bar structures and ...

British Library Electronic Table of Contents (United Kingdom)

Randomly oriented ZnO microsheets were successfully self-assembled on TiO2 nanoparticle (TN) film to act as the scattering layer via a cathodic electrodeposition process. The light scattering properties of ZnO microsheets were studied by UV-Vis spectrometer in the 400?800 nm wavelength range. It was found that ZnO microsheets exhibited excellent ability to scatter the incident light for ZnO microsheet-TiO2 nanoparticle (ZT) composite films. The results showed that dye-sensitized solar cells (DSSCs) fabricated with ZT composite films showed higher short-circuit density (J sc) and conversion efficiency than TN-based DSSCs, due to the light scattering properties of ZnO microsheets.

British Library Electronic Table of Contents (United Kingdom)

The layered cobaltate La0.30CoO2 was prepared from NaxCoO2 precursor by a solid-state ionic exchange and was characterized by means of X-ray and neutron diffraction, magnetic, thermal and electric transport measurements. The compound consists of hexagonal sheets of edge-sharing CoO6 octahedra interleaved by lanthanum monolayers. Compared to Na+ in the parent system, the La3+ ions occupy only one-third of available sites, forming a 2-dimensional superstructure. The deviation from the ideal stoichiometry La1/3CoO2 introduces extra hole carriers into the diamagnetic LS Co3+ matrix making the sample Pauli paramagnetic. The temperature dependence of the electrical conductivity in La0.30CoO2 follows Mott's T?1/3 law up to about 400K, which is in contrast w...

International Nuclear Information System (INIS)

A series of cation exchange membranes was produced by impregnating and coating both sides of a quartz web with a Nafion solution (1100 EW, 10%wt in water). Inert filler particles (SiO_2, ZrO_2 or TiO_2; 5-20%wt) were incorporated into the aqueous Nafion solution to produce robust, composite membranes. Ion-exchange capacity/equivalent weight, water take-up, thickness change on hydration and ionic and electrical conductivity were measured in 1 mol dm"-"3 sulfuric acid at 298 K. The TiO_2 filler significantly impacted on these properties, producing higher water take-up and increased conductivity. Such membranes may be beneficial for proton exchange membrane (PEM) fuel cell operation at low humidification. The PEM fuel cell performance of the composite membranes containing ...

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Thermodynamic states encountered during combustion of Aluminum powder in Shock-Dispersed-Fuel (SDF) explosions were analyzed with the Cheetah code. Results are displayed in the Le Chatelier diagram: the locus of states of specific internal energy versus temperature. Accuracy of the results was confirmed by comparing the fuel and products curves with the heats of detonation and combustion, and species composition as measured in bomb calorimeter experiments. Results were fit with analytic functions u = f(T) suitable for specifying the thermodynamic properties required for gas-dynamic models of combustion in explosions.

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Fe-doped TiO2 hollow spheres (Fe-THs) were synthesized by sol?gel process using carbon spheres as templates. The prepared samples were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), UV?vis diffuse reflectance spectrum (DRS), N2 adsorption?desorption isotherms, Electron paramagnetic resonance (EPR) spectroscopy and Photoluminescence emission spectroscopy (PL). UV?vis spectra showed that Fe3+ doping could extend the absorption edge to the visible region. EPR spectra showed that Fe3+ was incorporated into the crystal lattice of TiO2, which could inhibit the recombination of photo-induced electron?hole pairs and improve the photocatalytic activity. The photocatalytic activities of the prepared samples were evaluated for the degradation of dye Reactive Brillia...

British Library Electronic Table of Contents (United Kingdom)

A superhydrophobic SiO2/nylon 6,6 nanocomposite coating was fabricated by a facile casting process. Compared with the intrinsically hydrophilic pure nylon 6,6, the as-prepared coating displayed a superhydrophobic property in the pH range from 1 to 14. It was also found that the resulting water contact angles of the as-prepared surface were always larger than 159?, but the sliding angles had an obvious decrease from about 33.4??1? as the content of SiO2 nanoparticles increased. In addition, a transition from the transitional superhydrophobic state between Wenzel?s and Cassie?s state to the Cassie?s state was observed.

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It is shown that thermodynamic properties can be used to determine whether, the degradation in Tsub(c) with increasing disorder observed in some A-15 compounds, is due to a reduction in electronic density of states and/or electron-phonon interaction or is due instead to an increase in Coulomb repulsion ..mu..* coming from increased localization as suggested by Anderson et al.

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The molten salt reactor (MSR), which is one of the generation IV reactors, can meet the demand of transmutation and breeding. The thermodynamic properties of the molten salt system like LiF-NaF-BeF2 influence the design and construction of the fuel salt and coolant in the MSR for the new generation. In this paper, the equation of state of the ternary system 15%LiF-58%NaF-27%BeF2, over the temperature range from 873.15 to 1 073.15 K at one atmosphere pressure, is described using a modified Peng-Robinson (PR) equation. The densities of the ternary system and its components are estimated by this equation directly, and compared with the experimental data. Based on the equation of state, the other thermodynamic properties such as the enthalpy, entropy and heat capacity at constant pressure are ...

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New lithium ion composite electrolyte, LiI?Li2S?La2O2Sm (m=1, 2) was synthesized from the binary Li2S?LaOI system through solid state reaction. The lithium ion conductive property was investigated by AC impedance spectroscopy. And the highest conductivity of the obtained electrolyte at room temperature was found to be 3.0?10?6?S cm?1. The notable ionic conduction was attributed to the in situ formed amorphous LiI.

UK PubMed Central (United Kingdom)

The binding interactions of four ligands differing in acid-base properties with human serum albumin (HSA) were examined as a function of temperature. Binding to HSA decreased with increasing temperature...Full Text Available

International Nuclear Information System (INIS)

X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy (XPS) methods were employed in the present paper to investigate the electronic structure of face-centred cubic (fcc) molybdenum dioxide, fcc-MoO_2. For the mentioned compound, the XES O K#alpha# and Mo L#beta#_2_,_1_5 bands reflecting the valence O p- and Mo s,d-like states, respectively, were derived and compared on a common energy scale with the XPS valence-band spectrum. For comparison, the similar experimental studies of the electronic structure were made for a usual orthorhombic form of molybdenum trioxide, MoO_3. Band-structure calculations of fcc-MoO_2 were made using the full potential linearized augmented plane wave (FP-LAPW) method. A rather good agreement of the experimental XES and XPS results and the theoretical FP-LAPW data for the electronic properties of ...

International Nuclear Information System (INIS)

The synthesis of narrowly dispersed nanocrystalline TiO_2 was investigated with a surfactant aided solvothermal synthetic method in toluene solutions. When a sufficient amount of titanium isopropoxide, Ti[OCH(CH_3)_2]_4 (TIP), was added to the solution, the shapes of TiO_2 nanoparticles changed from spheres to rods. The aggregated microstructures of the nano-sized TiO_2 in systems of spheres, rods, and mixtures of spheres and rods was studied using TEM. The morphological shape of the aggregation was described in terms of the fractal dimensions. We used a box-counting method to get the fractal dimension of these systems. The fitted fractal dimensions for spheres, sphere/rod mixtures, and rods are D = 1.54, D = 1.81, and D = 1.89, respectively. The fractal dimension changed from 1.54 to 1.9 with the TIP/toluene ratio, indicating that the growth mechanism for ...

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This definitive reference is organized in an easy-to-follow format based on materials properties. It features new and existing data verified through major professional societies in the materials fields, such as ASM International and the American Ceramic Society. The third edition has been significantly expanded, most notably by the addition of new tabular material for a wide range of nonferrous alloys and various materials. The contents include: Structure of materials; Composition of materials; Phase diagram sources; Thermodynamic and kinetic data; Thermal properties of materials; Mechanical properties of materials; Electrical properties of materials; Optical properties of materials; Chemical properties of materials.

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The excellent high temperature strength and thermal conductivity of molybdenum-base alloys provide attractive features for components in advanced magnetic and inertial fusion devices. Refractory metal alloys react readily with oxygen and other gases. Oxidized molybdenum in turn is susceptible to losses from volatile molybdenum trioxide species, (MoO3)m, in air and the hydroxide, MoO2(OH)2, formed from water vapor. Transport of radioactivity by the volatilization, migration, and re-deposition of these volatile species during a potential accident involving a loss of vacuum or inert environment represents a safety issue. In this report we present experimental results on the oxidation, volatilization and re-deposition of molybdenum from TZM in flowing air between 400 and 800°C. These results are compared with calculations obtained from a vaporization mass transfer model using chemical thermodynamic data for vapor ...

International Nuclear Information System (INIS)

Full text: The surface properties of poly (tetrafluoroethylene) (PTFE) are changed by the exposure to synchrotron radiation (SR). We succeeded in controlling the wettability of the PTFE surface from hydrophobic to hydrophilic by varying the substrate temperature during the SR irradiation and found that the wettability was ascribable to microstructure and chemical composition of surface.In these previous works, oxygen atoms were found to inhabit on the hydrophobic surface of PTFE. In this study, we investigated the surface modification of PTFE from the SR exposure experiment under the O_2 gas atmosphere. The SR exposure to the PTFE sheet was carried out at beamline 6 (BL6) of the New- SUBARU. The PTFE sheet was irradiated to the white beam, ranging 50-1000 eV at BL6 at room temperature. The gas cell was mounted at the irradiation chamber. The O_2 gas pressure in the gas cell can be ...

International Nuclear Information System (INIS)

Technology of plasma sputtering, structure and properties of zirconium dioxide coatings were studied. Necessity of void number increase to enhance coating heat-resistance is shown. Optimal powder particle size (20-60 #mu#m) providing optimal coating porosity was determined. Weight part of stabilizating oxide (Y_2O_3) in ZrO_2 for formation in coating of microcracks serving as barriers for macro-cracks propagation was determined.

International Nuclear Information System (INIS)

The synthesis of dense sintered sialon with external additives selected from the system Y_2O_3-AlN-SiO_2 is reported. The highest density (3.21 g/cm"3) was achieved at 1750 degrees C at 90 min of sintering with 5 wt% additive. The degree of sialon substitution increased with the amount of liquid; the YSiO_2N crystalline phase formed concurrently. Strength degradation occurred above 1000 degrees C. The fracture toughness of the material sintered with a lower amount of sintering aid remained relatively unchanged to 1200 degrees C. The material with more additive exhibited decreased toughness above 1000 degrees C.

British Library Electronic Table of Contents (United Kingdom)

To improve the friction and wear behavior of carbon fabric reinforced polymer composites (CFRP), nano-SiO2 was deposited on the fabric surface. The friction and wear behavior of the resulting composites were investigated on a model ring-on-block test rig. Experimental results revealed that fiber surface treatment contributed to largely improve the tribological properties of the CFRP composites. Scanning electron microscope (SEM) investigation showed that the worn surface of the surface modified CFRP composite was smoother under given load and sliding rate. Field emission scanning electron microscopy (FESEM), FTIR and X-ray photoelectron spectroscopy (XPS) studies of the carbon fiber surface showed that nanostructured Sio2 thin film can be obtained by SiO2 sols deposition, which improved th...

International Nuclear Information System (INIS)

The purpose of the present study is to develop a new method for chemical state analysis by means of EPMA(Electron probe microanalyser). The measured X-ray intensity of Si-K#beta# characteristic X-ray spectra were read-out by a 16 bit microcomputer with a RS-232C interface. And using the curve fitting method the quantitative analysis of chemical compositions in a ternary compound that constituted of the same element has been established. The present method was applied to analyse of the friction and wear properties of Si-base ceramics sliding materials. It was found that the wear debris contains both the compositions of the sliding materials and SiO_2, and the SiO_2 contents in wear debris was changed with relative humidity. The results clearly showed that the proposed method is very useful for determing the compositions in the ternary compound. (author).

Science.gov (United States)

We report on studies of field-effect transistor (FET) and transparent thin-film transistor (TFT) devices based on lightly Ta-doped SnO2 nano-wires. The nanowire-based devices exhibit uniform characteristics with average field-effect mobilities exceeding 100 cm2/V x s. Prototype nano-wire-based TFT (NW-TFT) devices on glass substrates showed excellent optical transparency and transistor performance in terms of transconductance, bias voltage range, and on/off ratio. High on-currents and field-effect mobilities were obtained from the NW-TFT devices even at low nanowire coverage. The SnO2 nanowire-based TFT approach offers a number of desirable properties such as low growth cost, high electron mobility, and optical transparency and low operation voltage, and may lead to large-scale applications of transparent electronics on diverse substrates. PMID:17595151

International Nuclear Information System (INIS)

Magnetic properties of layer ferromagnets against the thickness are investigated. Two new compounds served for studies: Bisub(6)Tisub(2)Nbsub(0,5)Fesub(2,5)Osub(18) and Bi_7Ti_3Fe_3O_2_1. The Moessbauer effect and the magnetic susceptibility measurements were applied in the experiment. The Faraday method was used in magnetic measurements in fields from 1 to 9,5 kOe. The results of Moessbauer measurements show that temperature dependence of the spectra is typical for compounds with superparamagnetic properties. The magnetic fields Hsub(n) on Fe"5"7 nuclei in Bisub(6)Tisub(2)Nbsub(0,5)Fesub(2,5)Osub(18) and Bi_7Ti_3Fe_3O_2_1 are similar and equal to 520+-10 kOe. Therefore it may be concluded that relaxation times of nuclear spins in these compounds are equal or close to each other. The lines of quadrupole splitting appear in spectra together at 20 K. The results ...

International Nuclear Information System (INIS)

The thermodynamics of the Sr-Si system is of fundamental importance for the understanding of eutectic modification of Al-Si alloys. At the same time, strontium silicides have recently been found to have potential applications in electronic devices. Renewed research efforts have led to a re-evaluation of the phase equilibria in this system, resulting in the discovery of previously undetected stable intermetallic compounds. In this work, we investigate the finite temperature thermodynamic properties of the stable (and metastable) Sr-Si intermetallics. The vibrational properties of the intermetallic compounds are calculated within harmonic theory, with quasi-harmonic corrections to account for the effects of thermal expansion. The total free energies of the compounds are computed considering vibrational and electronic contributions, as well as weak anharmonic corrections. The ground state of the system is ...

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In the present work temperature dependences of heat capacity of carbosilane dendrimers with butyl terminal groups of the third and the fourth generations as well as of the fifth and the sixth generations have been determined first in the range from 6 to 340K and between 6 and 600K, respectively, by precision adiabatic vacuum and dynamic calorimetry. In the above temperature ranges the physical transformations have been detected and their thermodynamic characteristics have been estimated and analyzed. The experimental data were used to calculate standard thermodynamic functions, namely the heat capacity C{sub p}{sup o}(T), enthalpy H{sup o}(T)-H{sup o}(0), entropy S{sup o}(T)-S{sup o}(0) and Gibbs function G{sup o}(T)-H{sup o}(T), for the range from T->0 to (340-600)K. Linear dependences of changing the corresponding thermodynamic functions of the dendrimers on their molecular weight and the number of butyl groups on ...

Science.gov (United States)

Radon-222 was shown to be useful in-situ tracer for studying thermodynamic, geologic, and transport properties of geothermal reservoirs. The relationships to reservoir properties are based on steady-state and non-steady-state models which incorporate the thermodynamic state and relative mobility of the fluids, and partitioning between the fluid phases. The steady-state thermodynamic models assume equilibrium between radon emanation from the reservoir rock and the geofluid concentration. The non-steady-state model solves the partial differential equations describing radon transport under transient two-phase geothermal flow conditions. Radon concentrations of fluids from nine geothermal reservoirs showed strong correlations to the specific volume of the reservoir fluid. Lowest values were associated with all-liquid wells at Cerro Prieto, Wairakei, and Los Azufres reservoirs, and the ...

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This bibliography contains citations concerning theoretical aspects and industrial applications of activated charcoal. Topics include absorption capacity and mechanism studies, kinetic and thermodynamic aspects, and properties descriptions and evaluations. Applications include utilzation in water analyses and waste treatment, air pollution control and measurement, and in nuclear facilities. (This updated bibliography contains 160 citations, 14 of which are new entries to the previous edition.)

British Library Electronic Table of Contents (United Kingdom)

4-Methylcoumarins that possess two hydroxyl groups ortho to each other in the benzenoid ring have shown to have excellent antioxidant and radical-scavenging properties in different experimental models. Furthermore, they cannot be metabolized by the liver P450 monoxygenases and thus cannot form 3,4-coumarin epoxides, which are believed to be mutagenic. Herein, we present a study on the structure activity relationship of eight synthetic 4-methylcoumarins, carried out by employing a series of different chemical cell-free tests. These compounds were tested by means of three assays involving one redox reaction with the oxidant (DPPH assay, ABTS+ assay and FRAP). Other assays were employed to evaluate the antioxidant properties of the coumarins under investigation against NO, O2- and HClO, which...

International Nuclear Information System (INIS)

Ion bombardment during deposition can significantly modify the film properties. In the partially ionized beam deposition, ions derived from the depositing material, i.e., the self-ions, are used during deposition. Cu films were deposited on SiO_2 substrates at room temperature using 1% Cu self-ions with an energy ranging between 0--4 keV. We studied the microstructures of the Cu films using x-ray diffraction and transmission electron microscopy, measured the impurity level inside the films using secondary ion mass spectrometry, and performed the resistivity measurements using a four point probe. The results indicate that there is an optimum ion energy around 2 keV at which, the integrated x-ray intensity ratio I(111)/I(200) reaches its maximum value indicating a strong left-angle 111 right-angle texture, while the impurity concentration and resisitivity are minimum. The correlation between the structural, compositional and ...

Science.gov (United States)

Nanosized particles are important because of their unique properties, different from the bulk, which leads to their enhanced catalytic, photocatalytic and electronic properties. This work has dealt with three different nanoparticle systems in the context of three different aspects of nanoparticle properties: (a) photocatalytis (TiO2/metal) system, (b) luminescence (CdSe) (c) alloying (Pt-Ag and Pd-Ag). The initial photocatalytic enhancement obtained by adding noble metal on semiconductor nanoparticles, degrades as fast as in 15 minutes and questions their long-term performance. XANES measurements on such irradiated systems like TiO2/Au, TiO2/Pt, TiO2/Ir indicates a positive oxidation state of these noble metals which renders them as recombination centers for ...

Science.gov (United States)

We report on the single-particle properties of lanthanide-ion doped oxide nanoparticles. We have demonstrated that their size can be accurately determined from their luminosity. The optically determined size distribution is in very good agreement with the distribution obtained from transmission electron microscopy (TEM). We also showed that the photobleaching of these nanoparticles is related to a reduction process and that we can use it to sense in a concentration-dependent manner the presence of an oxidant like H2O2. Finally, we propose a way to perform nanoparticle-protein coupling and to determine the protein-nanoparticle ratio at the single-particle level.

International Nuclear Information System (INIS)

In a supercritical water-cooled reactor, property of water changes significantly around the critical point. It is expected that irradiation and change of water property will affect the chemistry and material corrosion. Deep understanding of interactions between supercritical water and materials under irradiation is important. However, comprehensive data on radiolysis, kinetics, corrosion and thermodynamics have not been obtained due to the severe experimental condition. To get such data by experiments and computer simulations, a national program funded by Ministry of Education, Culture, Sports, Science and Technology (MEXT) has been started since December 2002. (author)

International Nuclear Information System (INIS)

The adsorption properties of four samples of the #alpha#-modification of boron nitride (#alpha#-BN) were investigated by the gas-chromatographic method. According to the electron microscopy data, the #alpha#-BN particles possess the shape of thin plates. An #alpha#-BN sample prepared from magnesium polyboride, is the most uniform adsorbent. For a series of n-alkanes, benzene, and alkyl benzenes, by testing the #alpha#-BN samples one has obtained the retained volumes (Henry constants) and the values of the differential adsorption heat, which are close to those of the surface zero filling. These thermodynamic characteristics of adsorption have shown that the #alpha#-BN, line the graphitized thermal carbon black, is not a specific adsorbent.

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This renewal request for DOE grant DE-FG02-86ER45238, is dedicated to providing a complete thermodynamic profile of solids fluids, and fluid mixtures, over a wide range of temperatures and pressures. We are partially motivated by technological interest in detonation, combustion, superhard high pressure materials, and high temperature superconductors, which are important components of interest of various DOE laboratories. Our work on fluids and solids, composed of simple molecules, involves the determination of structures, phase transitions, pressure-volume relations, phonon, vibron, and libron modes of excitation, sound velocities, specific heats, thermal expansion, virial coefficients, sublimation energies, and orientational translational, and magnetic correlations. We hope that the study of these systems under extreme thermodynamic conditions will lead to exotic new materials of value, as well as enhanced fundamental understanding.

British Library Electronic Table of Contents (United Kingdom)

Complex fluids have long posed a significant challenge in our ability to characterize and model fluid properties. Here, we consider complex fluids to be mixtures with many components that can differ significantly in polarity and polarizability. The penultimate complex fluid is crude oil, although many other fluids such as finished fuels are also highly complex. We have recently introduced a measurement strategy that can simplify these efforts and provides the added potential of linking chemical composition (i.e. analytical) information with physical property information. In addition to chemical characterization, the approach provides the ability to calculate thermodynamic and transport properties for such complex heterogeneous streams. The technique is based on the advanced distillation cu...

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In the present dissertation, a hierarchical multiscale approach for modeling FePt nanoparticles by atomistic computer simulations is developed. By describing the interatomic interactions on different levels of sophistication, various time and length scales can be accessed. Methods range from static quantum-mechanic total-energy calculations of small periodic systems to simulations of whole particles over an extended time by using simple lattice Hamiltonians. By employing these methods, the energetic and thermodynamic stability of non-crystalline multiply twinned FePt nanoparticles is investigated. Subsequently, the thermodynamics of the order-disorder transition in FePt nanoparticles is analyzed, including the influence of particle size, composition and modified surface energies by different chemical surroundings. In order to identify processes that reduce or enhance the rate of transformation from the disordered to the ordered state, the ...

International Nuclear Information System (INIS)

High temperature thermochemistry of thoria-urania fuel for Advanced Heavy Water Reactor was investigated. Oxygen potential development within the matrix and distribution behaviors of the fission products (fps) in different phases were worked out with the help of thermodynamic and transport properties of the fps as well as fission generated oxygen and the detailed balance of the elements. Some of the necessary data for different properties were generated in this laboratory while others were taken from literatures. Noting the behavior of poor transports of gases and volatile species in the thoria rich fuel (thoria-3 mol% urania), the evaluation shows that the fuel will generally bear higher oxygen potential right from early stage of burnup, and Mo will play vital role to buffer the potential through the formation of its oxygen rich chemical states. The problems related to the poor transport and larger retention of fission ...

International Nuclear Information System (INIS)

The CaWO_4:Ln"3"+ SiO_2 (Ln=Tb, Dy and Ho) nanoparticles were synthesized via a combustion process at 800 "oC, using citric acid as chelating agent and fuel, ammonium nitrate as fuel, boric acid as flux material and silica as supports. The persistent phosphor nanoparticles were characterized by X-ray diffraction (XRD), reflectance UV-vis and fluorescence spectroscopy (PL) and transmission electron microscopy (TEM) techniques. XRD patterns indicated that crystalline calcium tungstate with scheelite structure was produced. The reflectance UV-vis spectra showed the broad absorption band of WO_4"2"- groups and the PL spectra showed the WO_4"2"- wide excitation band, broad emission band of WO_4"2"- and characteristic emissions of Ln"3"+ ions. The average particle sizes were determined by TEM, which are about 50 nm.

British Library Electronic Table of Contents (United Kingdom)

To improve the photocatalytic application performances of TiO2, in this work, firstly CdS modified Degussa P25 TiO2 (CdS/TiO2) composites were prepared by two methods, sol-gel method and precipitation method. Next they, sol-gel-CdS/TiO2 (sg-CdS/TiO2) and precipitation-CdS/TiO2 (pp-CdS/TiO2), were loaded on activated carbon fibers (ACFs) by dip-coating method using the sodium carboxymethyl cellulose as adhesives. The composites were characterized by XRD, UV-vis absorbance spectra, SEM, EDS and BET. The photocatalytic activities under sunlight were investigated by the degradation of methylene blue. The results showed that CdS/TiO2 composites were mainly ...

International Science & Technology Center (ISTC)

Thermodynamic Stable Metal Compositions for Improvement of an Operational Safety of Constructional Materials under Conditions of Multifactor Loadings of an Aggressive Environment

International Nuclear Information System (INIS)

The attenuation of gamma rays in some fatty acids, viz. formic acid (CH_2O_2), acetic acid (C_2H_4O_2), propionic acid (C_3H_6O_2), butyric acid (C_4H_8O_2), n-hexanoic acid (C_6H_1_2O_2), n-caprylic acid (C_8H_1_6O_2), lauric acid (C_1_2H_2_4O_2), myristic acid (C_1_4H_2_8O_2), palmitic acid (C_1_6H_3_2O_2), oleic acid (C_1_8H_3_4O_2) and stearic acid (C_1_8H_3_6O_2), has been measured at the photon energies 81, 356, 511, 662, 1173 and 1332 keV. Experimental values for the molar extinction coefficient, the effective atomic number ...

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Knock limitations are investigated using natural gas, with diesel pilot ignition, as a fuel for the 3406 DI-TA Caterpillar diesel engine. Thermodynamic properties at TDC are generated by computer and compared with experimental results. Exhaust emissions are analyzed. A comparison is made of dual-fuel operation relative to diesel. Observations are made to determine the onset of knock. The onset of knock is characterized as a function of engine speed, load, inlet manifold temperature, and air-fuel ratio (A/F). The conditions at the inset of knock are determined using cylinder pressure data. The most efficient operating range is determined with knock avoidance as a prime parameter.

CERN Document Server

By employing the higher dimensional version of the Wu-Yang Ansatz we obtain magnetically charged new black hole solutions in the Einstein-Yang-Mills-Lovelock (EYML) theory with second ($\\alpha2$) and third ($\\alpha3$)order parameters. These parameters, where $\\alpha2$ is also known as the Gauss-Bonnet parameter, modify the horizons (and the resulting thermodynamical properties) of the black holes. It is shown also that asymptotically, these parameters contribute to an effective cosmological constant -without cosmological constant- so that the solution behaves de-Sitter (Anti de-Sitter) like.

Science.gov (United States)

Under different sintering temperatures(340 degrees C, 440 degrees C, 540 degrees C, 640 degrees C), four TiO2 particles were prepared. The crystal types of all four samples were found to possess anatase structures by XRD. It was obtained by N2 experimental adsorption at low temperature (77K) that their surface areas and average pore size were between 79 and 124 m2/g, 56.8 and 254.8 A respectively. The pore structure of TiO2 particles was characterized by scanning electron microscope (SEM). The tests of adsorption dynamics for FGD and the performance of SO2 removal were investigated in a fixed-bed system for different samples. The results show that SG540 sample which made at 540 degrees C sintering temperature had the most quality among the four samples. It can adsorb SO2 of 38.9 mg for one gram SG540 sample. Different operating conditions for SG540 such as adsorption temperature, SO2 concentration in ...

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British Library Electronic Table of Contents (United Kingdom)

Glass ceramics are commonly used as sealing materials for planar solid oxide fuel cells (SOFCs). The major requirements of stack and module builders for these materials are the stability of the coefficient of thermal expansion (CTE), excellent bonding (sticking) behaviour and the absence of volatile ingredients, which can lead to changes of the material properties and the sealing ability. SCHOTT Electronic Packaging has developed special glasses and glass-ceramics for various solid oxide fuel cell designs and operating temperatures. The glass compositions are based on the system MgO-Al2O3-BaO-SiO2-B2O3. In this study the evaluation of the developed materials was done by high temperature aging tests for up to 1000h, high temperature XRD-studies and Rietveld calculations, combined with scann...

British Library Electronic Table of Contents (United Kingdom)

Yb3+?Tm3+ codoped tellurite glasses containing silver nanoparticles (NPs) were synthesized and characterized using transmission electron microscopy and optical techniques. The samples? composition and the nucleation of NPs were investigated using electron diffraction and energy dispersive spectroscopy. For the optical experiments, the samples were excited using a diode laser operating at 980?nm, in resonance with the Yb3+ transition 2F7/2?2F5/2. Photoluminescence (PL) bands corresponding to Tm3+ transitions were observed at 480, 650, and 800?nm due to the Yb3+? Tm3+ energy transfer. PL enhancement was achieved by heat-treatment of the samples at 325?C during different time intervals. The growth of the PL bands correlates with the increase of the silver NPs concentration. The relevant mecha...

British Library Electronic Table of Contents (United Kingdom)

A sensitive and rapid method to evaluate toxic and genotoxic properties of drinking water supplied from Lake Trasimeno (Umbria, Central Italy) was worked out analysing bile in Cyprinus carpio exposed for 20d to lake water treated with 3 different disinfectants, sodium hypochlorite (NaClO), chlorine dioxide (ClO2) and peracetic acid (PAA). Fish were sacrificed at 0, 10 and 20d in order to investigate the time course of these endpoints. An aliquot of bile samples was fractionated by adsorption on C18 silica cartridges and the genotoxic potential of whole bile and of bile fractions was evaluated by the single-cell microgel-electrophoresis (comet) assay on human colonic adenocarcinoma cells (Caco-2). Bile (both whole and fractionated) from specimens exposed to the three disinfectants always sh...

British Library Electronic Table of Contents (United Kingdom)

In closed systems, the O2 compensation point (?O) was previously defined as the upper limit of O2 level, at a given CO2 level, above which plants cannot have positive carbon balance and survive. Studies with 18O2 measure the actual O2 uptake by photorespiration due to the dual function of Rubisco, the enzyme that fixes CO2 and takes O2 as an alternative substrate. One-step modelling of CO2 and O2 uptakes allows calculating a plant specificity factor (Sp) as the sum of the biochemical specificity of Rubisco and a biophysical specificity, function of the resistance to CO2 transfer from the atmosphere to Rubisco. The crossing points (Cx, Ox) are defined as CO2 and O2 concentrations for which ...

International Nuclear Information System (INIS)

Passive films formed on Alloy 690 in different pH solutions at high temperatures were studied by potentiodynamic polarization, Auger electron spectroscopy, thermodynamic diagrams and the Mott-Schottky relation. The chemical compositions and electronic structures of the passive films were found to be strongly pH-dependent. In alkaline solutions, a secondary passivation was clearly observed on potentiodynamic polarization curves. The passive films were a mixture of Cr2O3 and FeCr2O4 below the flat band potential of nickel oxide and were NiFe2O4 above this potential. Electronic structure models, describing the electrochemical properties of the passive films, are proposed and discussed.

Energy Technology Data Exchange (ETDEWEB)

An all-atom polarizable chloroform (CHCl{sub 3}) potential model has been developed using the classical molecular dynamics techniques. This potential is shown to reproduce reasonably well the structural, dynamical, and thermodynamic properties of bulk liquid CHCl{sub 3} at various temperatures and pressures. With this potential, we carried out computer simulations to investigate the CHCl{sub 3}-H{sub 2}O liquid/liquid interface. Detailed structural and electrical properties at the interface will be analyzed via the density profile, radial distribution functions, molecular orientation, hydrogen bonding, and the z-dependent dipole distributions. Comparison will also be made to the results of the CCl{sub 4}-H{sub 2}O liquid/liquid interface.

International Nuclear Information System (INIS)

Using methods of the Moessbauer spectroscopy, scanning electron microscopy, and thermodynamic analysis of phase formation in silicate multi-component melts, the detailed study of composition, morphology, and properties of fly ash microspheres resulting from combustion of three coals (Irsha-Borodinskii, Kuznetskii and Ekibastuzskii) was carried out. About 60 microspherical products with an iron content of 2-94 wt.% Fe_2O_3 were obtained. The ranges of microsphere composition, suitable for liquid radioactive waste solidification in the forms of iron phosphate (36-94 wt.% Fe_2O_3) and aluminosilicate (2-20 wt.% Fe_2O_3) ceramics were determined. The possibility of producing porous materials and specific microspherical sorbents, based on coal fly ash cenospheres and their application for mobilisation of liquid radioactive waste solidification was demonstrated. (author)

International Nuclear Information System (INIS)

AFFF has fabricated the (U, Pu)O_2 mixed oxide fuels for PHWRs, BWRs, PFBRs and FBTRs. The quantitative dissolution of the fuel samples are required within time for accurate determination of uranium-plutonium in chemical quality control laboratory. This paper describes the use of microwave heating technique in quantitative dissolution of (U, Pu)O_2 MOX (from 0.4% to 44% PuO_2). (author)

Science.gov (United States)

The analysis of complex fluids such as crude oils, fuels, vegetable oils and mixed waste streams poses significant challenges arising primarily from the multiplicity of components, the different properties of the components (polarity, polarizability, etc.) and matrix properties. We have recently introduced an analytical strategy that simplifies many of these analyses, and provides the added potential of linking compositional information with physical property information. This aspect can be used to facilitate equation of state development for the complex fluids. In addition to chemical characterization, the approach provides the ability to calculate thermodynamic properties for such complex heterogeneous streams. The technique is based on the advanced distillation curve (ADC) metrology, which separates a complex fluid by distillation into fractions that are sampled, and for which ...

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Properly quantified performance of a solar-thermal cavity receiver must not only account for the energy gains and losses as dictated by the First Law of thermodynamics, but it must also account for the quality of that energy. However, energy quality can only be determined from the Second Law. In this paper an equation for the Second-Law efficiency of a cavity receiver is derived from the definition of available energy or availability (occassionally called exergy), which is a thermodynamic property that measures the maximum amount of work obtainable when a system is allowed to come into unrestrained equilibrium with the surrounding environment. The fundamental concepts of the entropy and availability of radiation are explored from which a convenient relationship among the reflected cone half angle, the insolation, and the concentrator geometric characteristics is developed as part of the derivation of the Second-Law ...

British Library Electronic Table of Contents (United Kingdom)

Effective work function (m,eff) values of Ru gate electrode on SiO2 and HfO2 MOS capacitors were carefully examined and discussed from the viewpoint of an effect of oxygen incorporation in Ru gate electrode on m,eff. Annealing at 400degreeC in the reduction (3%H2) and the oxidation (1%O2) ambient resulted in similar changes in the m,eff of Ru/HfO2/SiO2 and Ru/SiO2 MOS capacitors. Furthermore, the Ru gate MOS capacitor after annealing in the oxidation condition have shown almost the same m,eff value to that of RuO2 gate MOS capacitors. The oxygen concentration in the Ru/HfO2 interface after annealing in oxidizing atmosphere is approximately one order of ...

International Nuclear Information System (INIS)

We have studied in detail the gamma radiation induced changes in the electrical properties of the (TeO_2)_0_._9 (In_2O_3)_0 _._1 thin films of different thicknesses, prepared by thermal evaporation in vacuum. The current-voltage characteristics for the as-deposited and exposed thin films were analysed to obtain current versus dose plots at different applied voltages. These plots clearly show that the current increases quite linearly with the radiation dose over a wide range and that the range of doses is higher for the thicker films. Beyond certain dose (a quantity dependent on the film thickness), however, the current has been observed to decrease. In order to understand the dose dependence of the current, we analysed the optical absorption spectra for the as-deposited and exposed thin films to obtain the dose dependences of the optical bandgap and energy width of band tails of the localized states. The increase of the ...

British Library Electronic Table of Contents (United Kingdom)

SnO2/graphene nanocomposites have been fabricated by a simple chemical method. In the fabrication process, the control of surface charge causes echinoid-like SnO2 nanoparticles to be formed and uniformly decorated on the graphene. The electrostatic attraction between a graphene nanosheet (GNS) and the echinoid-like SnO2 particles under controlled pH creates a unique nanostructure in which extremely small SnO2 particles are uniformly dispersed on the GNS. The SnO2/graphene nanocomposite has been shown to perform as a high capacity anode with good cycling behavior in lithium rechargeable batteries. The anode retained a reversible capacity of 634 mA?h?g?1 with a coulombic efficiency of 98% after 50 cycles. The high reversibility can be attributed to the mechanical buffering by the ...

International Nuclear Information System (INIS)

A powder mixture of #alpha#-Si_3N_4, Al_2O_3, and TiO_2 was hot-pressed using different sintering cycles to search for an optimum in situ formed #beta#-O-sialon-TiN composite. The impulse excitation technique (IET), high-temperature X-ray diffraction (HTXRD), and scanning electron microscopy (SEM) were used to investigate the microstructure. Below the temperature of 1300 deg. C, the high-temperature internal friction (Q "-"1) decreases with the increase of sintering temperature, whereas the density of the material increases with the increase of sintering temperature. At a sintering temperature higher than 1850 deg. C, the ceramic could not be densified and O-sialon was not formed. Also, the mechanical properties of ceramics hot-pressed using different sintering cycles were assessed. The ceramic hot-pressed at 1700 deg. C for 10 min displays a combination of high hardness and good fracture toughness, due to an optimum ...

International Nuclear Information System (INIS)

Volatile compounds produced in flexible food packaging materials (LDPE, EVAc, PET/PE/EVOH/PE) during electron beam irradiation were isolated by purge and trap technique and identified by combined gas chromatography-mass spectrometry (GC/MS), after thermal desorption and concentration. For comparison purposes non-irradiated films were also studied. Film samples were irradiated at low (5 kGy, corresponding to cold pasteurization), intermediate (20 kGy, corresponding to cold sterilization) and high (100 kGy) doses. It was observed that a number of volatile compounds are produced after irradiation in all cases. Furthermore the amounts of all volatile compounds increase with increasing irradiation dose. Both primary (methyl-derivatives etc.) as well as secondary i.e. oxidation products (ketones, aldehydes, alcohols, carboxylic acids etc.) are produced upon irradiation. These products may affect organoleptic properties and thus shelf-life of prepackaged irradiated foods. ...

Science.gov (United States)

Analysis of ENSO Dynamics and ThermoDynamics in the Western Pacific Warm Pool - An Application of Multi-Sensor Satellite Observations. ...

Energy Technology Data Exchange (ETDEWEB)

A characteristic of filled elastomers is their ability to undergo very large deformations without damaging their internal structure. The material behaviour is mainly elastic, however, elastomers show hysteresis effects leading to damping properties, which are quite important as regards their applications in various fields of mechanical engineering.A series of experiments (tension, torsion and combinations of both) was carried out on cylindrical bars made of a carbon-black filled rubber mixture. In addition to a pronounced nonlinear rate-dependence, relaxation and viscosity properties are observed as being influenced by the process histories.The behaviour of elastomeric materials is modelled on the basis of a free energy function and evolution equations for additional internal variables. Incorporating or disregarding the very small rate-independent hysteresis, the constitutive modelling may be classified under viscoplasticity or viscoelasticity. ...

International Nuclear Information System (INIS)

In this Letter, we study the structural, elastic and electronic properties of perovskite semiconductor SrTiO_3 using two different methods: the full-potential linearized augmented plane wave (FP-LAPW) method and the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA). We have evaluated the ground state quantities such as lattice parameter, bulk modulus and its pressure derivative as well as the elastic constants. Also, we have presented the results of the band structure, densities of states and charge densities. These results were in favourable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of this compound we have analyzed the thermodynamic properties such as thermal expansion coefficient, and specific heats in the whole pressure range from 0 to 20 GPa and temperature range from 0 to 1200 K.

Energy Technology Data Exchange (ETDEWEB)

When liquids are confined in nano-scopic dimensions, their properties differ from the corresponding bulk liquid, due to their reduced dimensionality and surface effects. Phase transition temperatures and pressures are often shifted from the bulk values and new phases can appear due to the strong interactions of the molecules with the confining walls. We have studied the structural and dynamical properties of aromatic liquids such as benzene, toluene, and ortho-terphenyl confined in nano-porous materials, MCM-41 and SBA-15, synthesized and characterized in our laboratory. A non-trivial dependence of the glass transition temperature, T{sub g}, on the pore size and surface treatment of nano-porous materials is confirmed and interpreted as resulting from a competition between the fluid-wall and fluid-fluid intermolecular interactions. An increase of T{sub g} is observed for small pore sizes and attractive surface while T{sub g} decreases for non ...

Energy Technology Data Exchange (ETDEWEB)

This study compares the microstructure and mechanical properties of plain and 0.9 or 3.6 wt% VC- or Cr{sub 3}C{sub 2}-doped WC-12 wt% Co hardmetals with 40 wt% NbC, prepared by pulsed electric current sintering (PECS) in the solid state for 4 min at 1240 deg. C and conventional pressureless liquid phase sintering (CS) for 1 h at 1420 deg. C. The addition of VC or Cr{sub 3}C{sub 2} was found to inhibit grain growth of the residual WC grains, whereas the size of the solid solution (Nb,W,V/Cr)C grains was hardly influenced. The type of grain growth inhibitor and densification temperature however, strongly influenced the composition of the NbC solid solution formed, which was thermodynamically and experimentally assessed.

Energy Technology Data Exchange (ETDEWEB)

Concepts involving combined gas-turbine/steam-turbine power-generation plants, in which the fuel gas for the gas turbine is produced via the gasification of coal, are now extremely advanced. This technology already permits efficiencies of around 50% current development targets view 65% as achievable. In conventional technology, efficiencies are tied to conditions, such as air and cooling-water temperatures, at the particular location. In combined-cycle power plants, the properties of the fuel coal also play an important part. There are, in face, coals which can be more advantageously used in a combined-cycle power plant than in a conventional one. These differences, combined with advantageous concepts for coal-fired combined-cycle power-generating plants, are presented and analyzed. Particular attention is devoted to individual losses occurring at coal conversion, thermodynamic cycles, integration of processes and internal consumptions. 14 ...

International Nuclear Information System (INIS)

A sensitivity analysis was conducted to evaluate the technical issues pertaining to possible destructive interactions between spent nuclear fuels (SNFs) and the stainless steel canisters. When issues are identified through such an analysis, they provide the technical basis for answering what if questions and, if needed, for conducting additional analyses, testing, or other efforts to resolve them in order to base the licensing on solid technical grounds. The analysis reported herein systematically assessed the chemical and physical properties and the potential interactions of the materials that comprise typical US Department of Energy (DOE) SNFs and the stainless steel canisters in which they will be stored, transported, and placed in a geologic repository for final disposition. The primary focus in each step of the analysis was to identify any possible phenomena that could potentially compromise the structural integrity of the canisters and to assess their ...

Scientific Electronic Library Online (English)

Abstract in english A mathematical model has been developed for describing the dynamic operation of the N-formylmorpholine extractive distillation column and the corresponding solvent recovery column in the benzene extraction plant. The NRTL equation was used to calculate the equilibrium and thermodynamic properties of the mixtures. The validity of the model in terms of temperature, pressure and split fraction was examined using actual plant data at steady-state conditions. Comparison betwee (more) n model results and plant data shows good consistency. In order to improve the control of the process and selection of the optimal control strategy, the model was used to find the optimum values of the constants of the controllers with Nelder-Mead algorithm during unsteady-state operation by minimizing the deviation from steady-state conditions. The outcome of this study could be used by operators and engineers to increase the productivity of the ...

International Nuclear Information System (INIS)

Information is presented concerning solute concentration in a porous layer; solute concentration in a packed crevice; corrosion of a packed carbon steel crevice in NaCl-O"2 solutions; and effect of copper on corrosion in NaCl-O"2 solutions.

Science.gov (United States)

With the help of self-assembly, thermal sintering, selective etching techniques and sol-gel process, the non-close packed (ncp) face-centered cubic (fcc) photonic crystals of titanium dioxide (TiO2) hollow spheres connected by TiO2 cylindrical tubes have been fabricated using silica template. The photonic bandgap calculations indicate that the ncp structure of TiO2 hollow spheres was easier to open the pseudogaps than close packed system at the lowest energy. PMID:17097102

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International Nuclear Information System (INIS)

Oxyfluoride aluminosilicate glasses in the composition of 50SiO2-20Al2O3-20LiF-10GdF3-0.5TmF3-xYbF3 (x = 0, 1.0, 2.5, 5, 7.5, 10, 15, 20, 25 and 30 mol%) have been prepared to study their thermal and optical properties. From the differential thermal analysis measurements, glass transition temperatures and onset crystallization temperatures have been evaluated and from them glass stability factors were calculated. Glass stabilities decreased gradually with fluoride content increment in all the studied glasses. The photoluminescence and decay measurements have also been carried out for all these glasses. In these glasses, an efficient near infrared quantum cutting with optimal quantum efficiency approaching 187% has been demonstrated, by exploring the co-operative downconversion mechanism from Tm3+ to Yb3+, with 467 nm (Tm3+ : 3H6 ? 1G4) excitation wavelength. These glasses are promising materials to achieve high efficiency ...

International Nuclear Information System (INIS)

PuO_2 particles behaved similarly in the lungs of rat and hamster. The relative concentrations of PuO_2 up to 1-yr postexposure were 1.0 for lung parenchyma, 1.3 for subpleural areas, 0.5 for peribronchiolar regions and 0.2 for perivascular regions in the lungs.

International Nuclear Information System (INIS)

At atmospheric pressure and room temperature, dielectric barrier discharge induced plasma oxidation for achieving supported TiO2 photocatalysts derived from TiCl4 adsorbed onto ?-Al2O3 pellets was studied. The supported TiO2/?-Al2O3photocatalysts prepared by a cyclic 'adsorption-discharge' approach, without requirement of heat treatment, exhibit high activity in the photocatalytic degradation reaction of formaldehyde. The mass spectra and optical emission spectra during O2/Ar discharge for oxidizing the adsorbed-state TiCl4 were measured. The mechanism for the TiO2 formation from adsorbed-state TiCl4 by plasma oxidation was discussed.

British Library Electronic Table of Contents (United Kingdom)

An electrochemical biosensor for determination of hydrogen peroxide (H2O2) was fabricated, based on the electrostatic immobilization of horseradish peroxidase (HRP) with one-dimensional gold nanowires (Au NWs) and TiO2 nanoparticles (nano-TiO2) on a gold electrode. The nano-TiO2 can give a biocompatible microenvironment and compact film, and the Au NWs can provide fast electron transferring rate and greatly add the amount of HRP molecules immobilized on the electrode surface. Au NWs were characterized by ultraviolet?visible spectra and transmission electron microscope. The electrode modification process was probed by cyclic voltammetry and electrochemical impedance spectroscopy. Chronoamperometry was used to study the electrochemical performance of the resulting biosensor. Under optimal co...

Science.gov (United States)

Mesporous anatase-phase TiO(2) hollow spheres with high photocatalytic activity were prepared by hydrothermal treatment and self-transformation of amorphous TiO(2) solid spheres in an NH(4)F aqueous solution. The prepared samples were characterized by X-ray diffraction, scanning and transmission electron microscopy, X-ray photoelectron spectroscopy, N(2) adsorption-desorption isotherms and UV-vis absorption spectroscopy. The photocatalytic activity was evaluated by photocatalytic oxidation decomposition of acetone in air under UV irradiation. It is found that F(-) plays an essential role in the formation of TiO(2) hollow spheres. F(-) not only induces the hollowing of TiO(2) solid spheres, but also promotes the crystallization of anatase TiO(2) nanocrystals. A possible formation ...

International Nuclear Information System (INIS)

In this paper the structural and functional changes of gamma irradiated bovine hemoglobin are presented. Aqueous solutions/1%/of HbO_2 were irradiated in air with doses ranging from 1 to 4 Mrad. Isoelectric focusing indicated change of the charge of irradiated hemoglobin. The isoelectric point of hemoglobin was displaced towards more acid values with increasing doses, up from 1 Mrad. Fingerprint analysis and peptide column chromatography of irradiated hemoglobin demonstrated disturbances increasing with the dose. These changes were confirmed by amino acid analysis which showed that Cys, Met, Trp, His, Pro and Tyr residues were destroyed or modified following irradiation. At doses exceeding 1 Mrad the irradiated solutions of hemoglobin showed a decrease of heme-heme interaction and an increase of affinity for oxygen. Differences observed in oxygen-dissociation curves seem to be correlated with the radiation induced destruction of amino acid ...

International Nuclear Information System (INIS)

A family of sealant materials has been developed for use in the solid oxide fuel cell (SOFC) and in other applications in the temperature range of 800 endash 1000 degree C. These materials are based on glasses and glass-ceramics in the SrO endash La_2O_3 endash Al_2O_3 endash B_2O_3 endash SiO_2 system. The coefficients of thermal expansion (CTE) for these materials are in the range of 8 endash 13x10"-"6/degree C, a good match with those of the SOFC components. These sealant materials bond well with the ceramics of the SOFC and, more importantly, form bonds that can be thermally cycled without failure. At the fuel cell operating temperature, the sealants have viscosities in the range of 10"4-10"6 Pa-s, which allow them to tolerate a CTE mismatch of about 20% among the bonded substrates. The gas tightness of a sample seal was demonstrated in a simple zirconia-based oxygen concentration cell. copyright 1996 Materials Research Society.

International Nuclear Information System (INIS)

In this work we investigate an iron oxide thin film grown with atomic layer deposition for a gas sensor application. The objective is to characterize the structural, chemical, and electrical properties of the film, and to demonstrate its gas-sensitivity. The obtained scanning electron microscopy and atomic force microscopy results indicate that the film has a granular structure and that it has grown mainly on the glass substrate leaving the platinum electrodes uncovered. X-ray diffraction results show that iron oxide is in the #alpha#-Fe_2O_3 (hematite) phase. X-ray photoelectron spectra recorded at elevated temperature imply that the surface iron is mainly in the Fe"3"+ state and that oxygen has two chemical states: one corresponding to the lattice oxygen and the other to adsorbed oxygen species. Electric conductivity has an activation energy of 0.3-0.5 eV and almost Ohmic current-voltage dependency. When exposed to O_2 ...

Science.gov (United States)

Lead-free piezoelectric ceramics (1-x)K0.5Na0.5NbO3-xAgSbO3+0.75 mol % MnO2 were prepared by a conventional solid-state sintering technique, and the piezoelectric and dielectric properties of the ceramics were studied. The results of x-ray diffraction suggest that AgSbO3 diffuses into the K0.5Na0.5NbO3 lattices to form a new solid solution with a single-phase orthorhombic perovskite structure. After the addition of AgSbO3, the paraelectric cubic-ferroelectric tetragonal phase transition temperature (TC) and the ferroelectric tetragonal-ferroelectric orthorhombic phase transition temperature (TO-T) decrease, and the ceramics become ``softened,'' resulting in significant improvements in the ferroelectric and piezoelectric properties. The ceramics with x=0.03-0.10 exhibit excellent piezoelectric properties: d33=130-216 pC/N, kp=0.44-0.51, and kt=0.40-0.52. The ceramics also exhibit a ...

Energy Technology Data Exchange (ETDEWEB)

This thesis enters the field of highly compressed materials equation of state studies. In particular, it focuses on the case of laser shock compressed iron. This work indeed aims at getting to the conditions of the earth's core, comprising a solid inner core and a liquid outer core. The understanding of phenomena governing the core's thermodynamics and the geodynamic process requires the knowledge of iron melting line locus around the solid-liquid interface at 3.3 Mbar. Several experiments were performed to that extent. First, an absolute measurement of iron Hugoniot was obtained. Following is a study of partially released states of iron into a window material: lithium fluoride (LiF). This configuration enables direct access to compressed iron optical properties such as reflectivity and self-emission. Interface velocity measurement is dominated by compressed LiF optical properties and is used as a pressure ...

CERN Document Server

We investigate the thermodynamic and chemical structure of the intracluster medium (ICM) across a statistical sample of 20 galaxy clusters analysed with the Chandra X-ray satellite. In particular, we focus on the scaling properties of the gas density, metallicity and entropy and the comparison between clusters with and without cool cores (CCs). We find marked differences between the two categories except for the gas metallicity, which declines strongly with radius for all clusters (Z ~ r^{-0.31}), outside ~0.02 r500. The scaling of gas entropy is non-self-similar and we find clear evidence of bimodality in the distribution of logarithmic slopes of the entropy profiles. With only one exception, the steeper sloped entropy profiles are found in CC clusters whereas the flatter slope population are all non-CC clusters. We explore the role of thermal conduction in stabilizing the ICM and conclude that this mechanism alone is sufficient to balance ...

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Apparent molar volumes of aqueous methyldiethanolamine and its salt were determined with platinum vibrating tube densitometers over a range of temperatures from 283K=<T=<576K and at pressures from 0.1MPa to 20MPa. Apparent molar heat capacities were obtained using a Sodev Picker flow microcalorimeter at a pressure of 0.1MPa and within the temperature range of 283K=<T=<328K. Apparent molar adiabatic and isothermal compressibilities at a pressure of 0.1MPa were obtained at temperatures from 283K=<T=<313K with speed of sound measurements. The experimental results were extrapolated to infinite dilution to obtain values for the standard partial molar volumes V{sup o}, heat capacities C{sub p}{sup o}, and isothermal compressibilities {kappa}{sub T}{sup o}. The standard partial molar volumes V{sup o} for the neutral amine and its salt show increasingly positive and negative values, respectively, at high temperatures and pressures, as predicted by ...

Energy Technology Data Exchange (ETDEWEB)

This report summarizes the major activities conducted in the Chemical and Energy Research Section of the Chemical Technology Division at Oak Ridge National Laboratory (ORNL) during the period October--December 1997. The section conducts basic and applied research and development in chemical engineering, applied chemistry, and bioprocessing, with an emphasis on energy-driven technologies and advanced chemical separations for nuclear and waste applications. The report describes the various tasks performed within six major areas of research: Hot Cell Operations, Process Chemistry and Thermodynamics, Separations and Materials Synthesis, Fluid Structure and Properties, Biotechnology Research, and Molecular Studies. The name of a technical contact is included with each task described, and readers are encouraged to contact these individuals if they need additional information. Activities conducted within the area of Hot Cell Operations included ...

British Library Electronic Table of Contents (United Kingdom)

The importance of soil heterogeneity for methane emission from a wetland soil is assessed by in situ point measurements of depth-specific O2 and CH4 concentrations and simultaneous soil CH4 fluxes at contrasting water levels. Profile measurements, and associated assumptions in their interpretation, were validated in a controlled mesocosm drainage and saturation experiment applying planar O2 optodes and membrane inlet mass spectrometry. Results show that peat soil is heterogeneous containing dynamic macropore systems created by both macrofauna and flora, which facilitate preferential flow of water, O2 and CH4 and vary temporally with changes in the moisture regime. The O2 content above the water table after drainage varied horizontally from 0 to 100% air saturation within few mm. Oxic zones...

British Library Electronic Table of Contents (United Kingdom)

Dye-sensitized solar cells (DSSCs) based on anatase TiO2 hollow spheres (TiO2HS)/multi-walled carbon nanotubes (CNT) nanocomposite films are prepared by a directly mechanical mixing and doctor blade method. The prepared samples are characterized by scanning electron microscopy, transmission electron microscopy, X-ray diffraction, UV-vis absorption spectroscopy and N2 adsorption-desorption isotherms. The photoelectric conversion performances of the DSSCs based on TiO2HS/CNT composite film electrodes are also compared with commercial-grade Degussa P25 TiO2 nanoparticles (P25)/CNT composite solar cells at the same film thickness. The results indicate that the photoelectric conversion efficiencies () of the TiO2HS/CNT composite DSSCs are dependent on CNT loading in the electrodes. A ...

International Nuclear Information System (INIS)

A series of measurements of O_3 yield in nuclear induced O_2 and O_2-SF_6 discharges created by bombardment with energetic particles from the "1"0B(n,#alpha#)"7Li reaction are reported. Continuous irradiation at dose ratios of 10"1"5-10"1"7 eV.cm"-"3.s"-"1 and pulsed irradiation (approx.10 ms FWHM) at a peak dose rate of approx.10"2"0 eV.cm"-"3.s"-"1 were conducted. At the lower dose rates, SF_6 addition generally increased the ozone yield, which at the high dose rates, SF_6 addition decreased the observed ozone concentration. A numerical model was developed and applied to experimental conditions. The steady-state ozone concentration was found to be limited by the reaction O_3"- + O_3 #-># 2O_2 + O_2"-. A simplified analytical model of steady-state conditions was used to predict model sensitivity to various ...

UK PubMed Central (United Kingdom)

Different models have been proposed that link the tubulin heterodimer nucleotide content and the role of GTP hydrolysis with microtubule assembly and dynamics. Here we compare the thermodynamics of...Full Text Available

International Nuclear Information System (INIS)

To achieve sufficient thermodynamic efficiency, space nuclear power systems must operate above 1000"0C. A quantitative evaluation of the existing mechanical properties data for the refractory alloys relevant to space nuclear power systems design lifetimes up to seven years at temperatures up to 1400"0C is being conducted. The most important properties for space nuclear power systems are long-term high-temperature (>1000"0C) creep strength and ductility, low-temperature (<400"0C) fracture toughness [including ductile-to-brittle transition temperature, (DBTT)], and ductility at high strain rates; of special concern are the above properties for weldments of refractory alloys, composition, applied stress, test temperature, test environment (e.g., vacuum, lithium), and thermomechanical treatment (TMT) history. Currently being evaluated are, in order of ascending mp, selected alloys of niobium (e.g., ...

International Nuclear Information System (INIS)

The intensity of erbium up-conversion luminescence could be limited by a saturation effect due to increased pump power. We studied the luminescence saturation of the 550 nm emission on erbium-doped, SiO_2-TiO_2 sol-gel powders under pulsed excitation at 979 and 1532 nm. From the latter, the up-converted luminescence intensity decreased with increasing excitation power, whereas no saturation was observed at 979 nm excitation. We proposed that the saturation effect is determined by the pump power, the erbium content and the lifetime of the corresponding first excited states at different pumping schemes.

International Nuclear Information System (INIS)

The phosphate complexation of Np(V) is investigated in the pH range from 6.4 to 10.0 in 0.1 M NaClO_4 at 22#+-#2 C by absorption spectroscopy. The formation of two phosphate complexes is confirmed by spectroscopic speciation: NpO_2HPO"-_4 at 988.8 nm and NpO_2PO"2"-_4 at 993.6 nm with molar extinction coefficients of 251#+-#8 and 201#+-#11 1/mol cm, respectively. The complexation constants are determined to be log #beta# = 2.54#+-#0.02 for NpO_2HPO"-_4 and log #beta# = 6.33#+-#0.08 for NpO_2PO"2"-_4. The competition of the phosphate complexation with the carbonate complexation is demonstrated by speciation calculation under different geochemical conditions. (orig.).

KoreaScience (Korea)

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International Nuclear Information System (INIS)

Selective formation of ZnO nanodots was accomplished by metalorganic chemical vapor deposition on nanopatterned SiO_2/Si substrates. Self-organized ZnO nanodots were selectively formed in nanopatterned lines of Si created by etching of SiO_2 with focused ion beam (FIB), whereas any nanodots were hardly observed on the SiO_2 surface in the vicinity of the FIB-sputtered Si areas. The mechanism of the selective formation of ZnO nanodots on FIB-nanopatterned lines is mainly attributed to the effective migration of Zn adatoms diffusing on the SiO_2 surface into the Si lines followed by the nucleation at surface atomic steps and kinks created by Ga"+ ion sputtering. Cathodoluminescence measurements confirmed that the emission originated from the selectively grown ZnO nanodots.

Science.gov (United States)

... The insu- lation between gate and nanowire is the high-k dielectric HfO2, deposited by atomic layer depo- sition (ALD). ...

International Nuclear Information System (INIS)

Zirconia has demonstrated a very moderate toughening effect in nitrogen-based ceramic composites because the reaction between tetragonal zirconia (t-ZrO_2) and nitrogen results in additional zirconia stabilization to a nontransformable t' or cubic structure. In O'-SiAlON matrices, the oxygen concentration increases and the oxygen-rich intergranular glassy phase prevents zirconia from nitridation. As a result, tetragonal ZrO_2 is maintained and is transformable in the O'-SiAlON materials. The present study has provided transmission electron microscopy (TEM) evidence of the zirconia transformation and the associated toughening effect in a ZrO_2/O'-SiAlON composite. The implications and limitations of the transformation on toughening of the material are discussed.

Science.gov (United States)

The fuel cell control problem was studied. Attempts were made to control the output current of the fuel cell by starving it of hydrogen and oxygen. The motivation of this work was to increase efficiency by minimizing waste of fuel. The following findings were obtained: H2 starvation works better than O2 starvation; An optimal H2 to O2 ratio exists for combined H2&O2 starvation; The control scheme for H2&O2 starvation works well for 3 different disturbance tests and at 25 degrees C, 60 degrees C, and 80 degrees C; Fuel cell under reactant starvation is stable for at least 72 hrs.

British Library Electronic Table of Contents (United Kingdom)

A novel single-step synthetic method for the preparation of anatase N-doped TiO"2 nanocrystalline at low temperature has been devoleped. The N-doped anatase TiO"2 nanoparticles were synthesized by sonication of the solution of tetraisopropyl titanium and urea in water and isopropyl alcohol at 80^oC for 150min. The as-prepared sample was characterized by X-ray diffraction, transmission electron microscopy, X-ray photoelectron spectroscopy and UV-vis absorption spectrum. The product structure depends on the reaction temperature and reaction time. The photocatalytic activity of the as-prepared photocatalyst was evaluated via the photodegradation of an azo dye direct sky blue 5B. The results show that the N-doped TiO"2 nanocrystalline prepared via sonication exhibit an excellent photocatalytic...

International Nuclear Information System (INIS)

... aromatics barium dienes heat exchangers ion exchange ions kinetic equations

Energy Technology Data Exchange (ETDEWEB)

In this work, the thermodynamic behaviour of single-stage horizontal spray coolers with one or more spray levels is experimentally examined. Further, a spray cooler calculation model was developed, in order to describe the processes and to make a comparison of the results of calculation and measurement. The state of the mine climate and the cold water are taken as the thermodynamic reference. (orig.).

International Nuclear Information System (INIS)

We study the lipid and phase transferability of our recently developed systematically coarse-grained solvent-free membrane model. The force field was explicitly parameterized to describe a fluid 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayer at 310 K with correct structure and area per lipid, while gaining at least three orders of magnitude in computational efficiency (see Wang and Deserno 2010 J. Phys. Chem. B 114 11207-20). Here, we show that exchanging CG tails, without any subsequent re-parameterization, creates reliable models of 1,2-dioleoylphosphatidylcholine (DOPC) and 1,2-dipalmitoylphosphatidylcholine (DPPC) lipids in terms of structure and area per lipid. Furthermore, all CG lipids undergo a liquid-gel transition upon cooling, with characteristics like those observed in experiments and all-atom simulations during phase transformation. These studies suggest a promising transferability of our force field parameters to different lipid species and ...

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Monodisperse noble metal nanoparticles are of tremendous interest for numerous applications, such as surface-enhanced Raman spectroscopy, catalysis or biosensing. However, preparation of monodisperse metal nanoparticles is still a challenging task, because typical preparation methods yield nanoparticle ensembles with broad shape and/or size distributions. To overcome this drawback, tailoring of metal nanoparticles with laser light has been developed, which is based on the pronounced shape- and size-dependent optical properties of metal nanoparticles. I will demonstrate that nanoparticle tailoring with ns-pulsed laser light is a suitable method to prepare nanoparticle ensembles with a narrow shape and/or size distribution. While irradiation with ns-pulsed laser light during nanoparticle growth permits a precise shape tailoring, post-grown irradiation allows a size tailoring. For example, the initial broad Gaussian size distribution of silver nanoparticles on quartz ...

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The available experimental data on the specific heat, magnetic susceptibility, magnetization, valence, NMR Knight shift and relaxation rate, and the quadrupolar moment of YbPd{sub 2}Si{sub 2} are examined within the framework of the single-ion Anderson model. Such an analysis has previously given excellent agreement between theory and experiment for numerous other light heavy-fermion compounds, where crystalline fields do not play a dominant role. For YbPd{sub 2}Si{sub 2}, substantial crystalline-field splittings make difficult a quantitative comparison with existing exact solutions of the Anderson model. Inconsistencies with the interpretation that a nearly degenerate ground quadruplet determines the low-temperature thermodynamics are pointed out. It is concluded that at least three of the four Kramers doublets participate in the low-{ital T} properties. These three doublets should have a splitting of the order of the Kondo temperature, i.e., ...

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Investigations of the properties of absorbed monolayers have received great experimental and theoretical attention recently, both because of the importance of surface processes in practical applications such as catalysis, and the importance of such systems to the understanding of the fundamentals of thermodynamics in two dimensions. We have adapted the composite bolometer technology to the construction of microcalorimeters. For these calorimeters, the adsorption substrate is an evaporated film deposited on one surface of an optically polished sapphire wafer. This approach has allowed us to make the first measurements of the heat capacity of submonolayer films of /sup 4/He adsorbed on metallic films. In contrast to measurements of /sup 4/He adsorbed on all other insulating substrates, we have shown that /sup 4/He on silver films occupies a two-dimensional gas phase over a broad range of coverages and temperatures. Our apparatus has been used to ...

International Nuclear Information System (INIS)

Y2Te4O11:Eu3+ and Y2Te5O13:Eu3+ single crystals in sub-millimeter scale were synthesized from the binary oxides (Y2O3, Eu2O3 and TeO2) using CsCl as fluxing agent. Crystallographic structures of the undoped yttrium oxotellurates(IV) Y2Te4O11 and Y2Te5O13 have been determined and refined from single-crystal X-ray diffraction data. In Y2Te4O11, a layered structure is present where the reticulated sheets consisting of edge-sharing [YO8]13- polyhedra are interconnected by the oxotellurate(IV) units, whereas in Y2Te5O13 only double chains of condensed yttrium-oxygen polyhedra with coordination numbers of 7 and 8 are left, now linked in two crystallographic directions by the oxotellurate(IV) entities. The Eu3+ luminescence spectra and the decay time from different energy levels of the doped compounds were investigated and all detected emission levels were identified. Luminescence properties of the Eu3+ cations have been ...

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The construction materials used in coolant systems in nuclear power plants become covered with oxide films as a result of exposure to the aqueous environment. The susceptibility of the materials to different forms of corrosion, as well as the extent of the incorporation of radioactive species on the surfaces of the primary circuit, are greatly influenced by the physical and chemical properties of these oxide films. The composition and characteristics of the oxide films in turn depend on the applied water chemistry. This work was undertaken in order to collect and evaluate the present views on the structure and behaviour of oxide films formed on iron- and nickel-based materials in aqueous environments. This survey should serve to recognise the areas in which more understanding and research effort is needed. The review begins with a discussion on the bulk oxides of iron, nickel and chromium, as well as their mixed oxides. In addition to bulk oxides, the structure and ...

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FeAl, which has high oxidation and sulfidation resistance, was shown to be thermodynamically compatible with WC. Calculations indicate that soly. of WC in liq. Fe-40at.%Al at 1450 C is about 2 at.%. Since liquid FeAl wets WC very well, the WC/FeAl system lends itself to liquid-phase sintering, resulting in close to theoretical densities. Almost fully dense cermets with 20.6 wt% FeAl binder were produced. With one-step infiltration, 98% dense cermets with only 7 wt% FeAl binder were fabricated. RT bend strengths and fracture toughness for WC-20.6 wt% FeAl reached 1680 MPa and 22 MPa{center_dot}m{sup 1/2}. Ductile binder fracture was observed on the fracture surfaces. Pores containing oxide inclusions were found, suggesting that improvements in processing are likely to further improve the mechanical properties. Insufficient process control may explain why WC/FeAlNi cermets did not show improved mechanical properties, although ...

International Nuclear Information System (INIS)

Zr-Al metallo-organic compounds were thermally decomposed to prepare ZrO_2-Al_2O_3 composite powders. The specific surface area was dependent on the organofunctional groups of the starting organic compounds. The pore size distribution was dependent on the heating rate when the heating temperature was the same. 4 refs.; 4 figs.

Science.gov (United States)

In this Communication, we report the fabrication of well-crystallized rutile-phase TiO2 hollow spheres using potassium titanium oxalate as the precursor. The spheres exhibited unique three-dimensional hierarchical architectures and demonstrated a significantly improved photocatalytic performance. The synthetic strategy used in this process represents a general approach and therefore may contribute to the formation mechanisms of hollow nanostructures. PMID:16634578

International Nuclear Information System (INIS)

TEM and HRTEM have been used to characterise the microstructures of materials formed by hot-pressing silicon nitride with an Al_2O_3-SiO_2-TiO_2 densification aid system, to form #beta#'-sialon-TiN composites in which the TiN particles are of 20-100 nm dimension. (orig.).

International Nuclear Information System (INIS)

This study demonstrates amplified spontaneous emission (ASE) of the ultraviolet (UV) electroluminescence (EL) from ZnO at #lambda##approx#380 nm in the n-ZnO/ZnO nanodots-SiO_2 composite/p- Al_0_._1_2Ga_0_._8_8N heterojunction light-emitting diode. A SiO_2 layer embedded with ZnO nanodots was prepared on the p-type Al_0_._1_2Ga_0_._8_8N using spin-on coating of SiO_2 nanoparticles followed by atomic layer deposition (ALD) of ZnO. An n-type Al-doped ZnO layer was deposited upon the ZnO nanodots-SiO_2 composite layer also by the ALD technique. High-resolution transmission electron microscopy (HRTEM) reveals that the ZnO nanodots embedded in the SiO_2 matrix have diameters of 3-8 nm and the wurtzite crystal structure, which allows the transport of carriers through the thick ZnO ...

British Library Electronic Table of Contents (United Kingdom)

This study investigates the applicability of n-type TiO2 and p-type NiO on the FTO-glass (Fluorine doped tin oxide, SnO2:F) substrate of the working electrode in a dye-sensitized solar cell (DSSC). The working electrode was designed and fabricated by depositing a film of TiO2/NiO composite particles, which were prepared by mixing the Ni powder with TiO2 particles using dry mixing method, on a FTO-glass substrate using a spin coating process. The working electrode was then immersed in the solution of N-719 (Ruthenium) dye at a temperature of 70degreeC for 6h. Moreover, a thin film of platinum (Pt) was deposited on the FTO-glass substrate of the counter electrode using an E-beam evaporator. Finally, the DSSC was assembled, and the short-circuit photocurrent, the open-circuit photovoltage and...

International Nuclear Information System (INIS)

The series of cubic pyrochlore structure compounds, R_2Mo_2O_7 (R = Nd-Yb, Y; R not= Eu), were prepared as single phase materials by solid state reaction between R_2O_3 and MoO_2 at 1400 "0C in a CO/CO_2 = 1 buffer gas atmosphere. Lattice constants obtained from X-ray powder data compare well with results from previous studies. Magnetic susceptibility and magnetization data were obtained for all samples between 300 K and 4.2 K (700 K for R = Gd) and a range of applied fields. For R = Nd, Sm, and Gd magnetic ordering is observed at 97 K, 93 K and 83 K respectively which is assigned to ferromagnetism on the Mo(IV) sublattice. The Mo(IV) moment in the ordered state is about 1 #mu#/sub B/. At low temperatures, the Gd(III) and Mo(IV) moments are apparently coupled feromagnetically in Gd_2Mo_2O_7 yet the high temperature susceptibility data seem to indicate a ferrimagnetic (antiparallel) Gd(III)-Mo(IV) coupling. The low-temperature magnetic ...

International Nuclear Information System (INIS)

Magnetization of R_2CuO_4 (R=Y, Dy, Ho, Er, Tm) crystallizing in the Nd_2CuO_4-type (T') structure has been measured between 4 and 300 K. In Y_2CuO_4 antiferromagnetic ordering of Cu"2"+ spins at 260 K has been detected clearly, without being interfered with by the paramagnetic contribution of rare-earth elements as in the other compositions. Weak ferromagnetic behavior with a moment of 9x10"-"4 #mu#_B/Cu accompanies the antiferromagnetic transition. Dy"3"+, Ho"3"+, Er"3"+, and Tm"3"+ ions obey the Curie-Weiss law at relatively high temperatures, and the effective moments are in good agreement with the values anticipated from their lowest multiplet levels. Various types of deviations from the law occur at low temperatures. Specifically, a sharp kink possibly suggesting antiferromagnetic ordering of the Dy"3"+ moments has been found at 7 K. Anomalies around 200 K for Ho_2CuO_4 and Er_2CuO_4 reflect the weak ferromagnetic contribution of the ...

International Nuclear Information System (INIS)

First-principles self-consistent band-structure calculations of potassium titanyl arsenate, KTiOAsO_4 (KTA), have been made using the full potential linearized augmented plane wave (FP-LAPW) method. Total and partial densities of states of the constituent atoms of KTA have been derived. The results obtained show that the valence band of KTA is dominated by contributions of the O 2p-like states, while the Ti 3d-like states are the main contributors into the conduction band of the compound. Additionally, the FP-LAPW calculations have revealed that potassium atoms are highly ionized in KTA. In the present work, the X-ray emission spectroscopy (XES) and X-ray photoelectron spectroscopy (XPS) methods were also employed to investigate experimentally the electronic structure of potassium titanyl arsenate. For the mentioned compound, the XES K Ll, Ti L#alpha#, As K#beta#_2 and O K#alpha# bands reflecting the valence K s-, Ti s,d-, As p- and O p-like ...

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The passive films formed in stainless steels are thin and fine oxide films, a high corrosion resistance can be provided by these films. This study formed SiO2 protective coating on the substrate of SUS 304 stainless steels by chemical vapor deposition using TEOS-O3 system. Firstly, relations of substrate temperature and deposition rate of films, chemical composition, refractive index of films were investigated. Then, the corrosion resistance of SUS 304 stainless steels coated SiO2 films was examined by activation time and an anodic polarization curve in 1 kmol[center dot]m[sup -3] HCl solution. The results were obtained as follows. Thickness of SiO2 films linearly increases with time at the deposition temperature of 473 to 673 K. Si-OH bonds would disappear above the deposition temperature of 573 K, almost perfect SiO2 ...

Science.gov (United States)

The kinetics of benzoate degradation by the anaerobic syntrophic bacterium, Syntrophus buswellii, was studied in coculture with Desulfovibrio strain G11. The threshold value for benzoate degradation was dependent on the acetate concentration with benzoate threshold values ranging from 2.4 [mu]M at 20 mM acetate to 30.0 [mu]M at 65 mM acetate. Increasing acetate concentrations also inhibited the rate of benzoate degradation with a apparent K[sub i] for acetate inhibition of 7.0 mM. Lower threshold values were obtained when nitrate rather than sulfate was the terminal electron acceptor. These data are consistent with a thermodynamic explanation for the threshold, and suggest that there is a minimum Gibbs free energy value required for the degradation of benzoate. An acetoacetyl-CoA thiolase has been isolated from Syntrophomonas wolfei; it is apparently a key enzyme controlling the synthesis of poly-B-hydroxyalkanoate from acetyl-CoA in this organism. Kinetic ...

Energy Technology Data Exchange (ETDEWEB)

The rare-earth based nickelates RNiO{sub 3} (R = Pr, Nd, Sm, Eu, and Pr{sub 1-x}La{sub x}, 0{<=}x{<=}0.7) were studied by inelastic neutron scattering. Energy splittings due to the crystalline-electric-field (CEF) interaction at the R{sup 3+} site within the electronic ground-state J multiplet (for R = Pr, Nd, and Pr{sub 1-x}La{sub x}) as well as within the two lowest-lying J multiplets (for R = Sm and Eu) were directly observed, and the corresponding CEF energy-level schemes were reconstructed. The latter were rationalized in terms of CEF parameters, which vary smoothly over the rare-earth series and give magnetic properties associated with the R sublattice in agreement with results from neutron powder diffraction experiments. Across the metal-insulator transition, a continuous change in the electronic part of the CEF parameters is observed. However, an attempt to quantify a charge transfer from the observed variation of the CEF parameters in an ...

International Nuclear Information System (INIS)

The rare-earth based nickelates RNiO_3 (R=Pr, Nd, Sm, Eu, and Pr_1_-_xLa_x, 0#<=#x#<=#0.7) were studied by inelastic neutron scattering. Energy splittings due to the crystalline-electric-field (CEF) interaction at the R"3"+ site within the electronic ground-state J multiplet (for R=Pr, Nd, and Pr_1_-_xLa_x) as well as within the two lowest-lying J multiplets (for R=Sm and Eu) were directly observed, and the corresponding CEF energy-level schemes were reconstructed. The latter were rationalized in terms of CEF parameters, which vary smoothly over the rare-earth series and give magnetic properties associated with the R sublattice in agreement with results from neutron powder diffraction experiments. Across the metal-insulator transition, a continuous change in the electronic part of the CEF parameters is observed. However, an attempt to quantify a charge transfer from the observed variation of the CEF parameters in an effective point charge model failed, ...

International Nuclear Information System (INIS)

The formation of thin SiO_2 layers on silicon and metal silicides was studied by phase- and thickness measurements with Rutherford back-scattering of 2 MeV alfa particles. Thermal oxidation was done in steam and dry oxygen at temperatures between 750 degrees Celsius and 1 100 degrees Celsius, while SiO_2 formation at room temperature was carried out by anodic oxidation. The study of silicon oxidation was done on Si<100>, Si<111> and amorphous silicon substrates. Thermal oxidation of CoSi_2, CrSi_2, NiSi_2, PtSi and TiSi_2 was investigated. The oxidation rates of the silicides were found to be much higher than for silicon. The oxidation process is also diffusion-limited with a higher oxidation rate for steam as compared to dry oxygen. The silicide layers were found to stay intact during thermal oxidation. A certain amount of structural and chemical instability did appear. Chemical instabiliy ...

British Library Electronic Table of Contents (United Kingdom)

The influence of selenium dioxide (SeO2) on the microstructure and electrodeposition of manganese coatings obtained from a sulfate based neutral solution was investigated by material characterization methods and electrochemical techniques. The crystal structure and surface morphology of these coatings were studied by scanning electron microscopy (SEM) and powder X-ray diffraction spectroscopy (XRD), respectively. The SEM and XRD data showed that SeO2 could effectively accelerate phase transformation, and facilitate leveled and fine grain growth. The electrochemical results indicated that SeO2 could inhibit hydrogen evolution reaction and promote manganese deposition. The action of selenium dioxide in manganese deposition was found to be a reduction and adsorption mechanism. The process cou...

International Nuclear Information System (INIS)

Rapid self-aggregation of Ni nanodots on Si substrate covered with a thin SiO_2 buffered layer is investigated. The Ni nanodots can hardly self-aggregate on highly heat-dissipated Si substrate with a thermal conductivity of 148 W/m K. Adding a 200-A-thick SiO_2 buffer with an ultralow thermal conductivity of 1.35 W/m K prevents the formation of NiSi_2 compounds, enhances the heat accumulation, and releases the adhesion at Ni/Si interface, which greatly accelerates the self-assembly of Ni nanodots. Dense Ni nanodots with size and density of 30 nm and 7x10"1"0 cm"-"2, respectively, can be formatted after rapid thermal annealing at 850 deg. C for 22 s.

Science.gov (United States)

We report on the formation of current blocking regions by O2 plasma treatment to reduce current crowding at the active region above the p-type electrodes of GaN-based vertical light emitting diodes (LEDs). The forward voltage and reverse current (at -5 V) of the plasma-treated LEDs slightly increase with increasing aging time. The output power (at 350 mA) of the plasma-treated LEDs is enhanced by 26% as compared to that of reference LEDs and is comparable to that of LEDs with SiO2 current blocking layers. It is shown that the output power (at 700 mA) of the plasma-treated LEDs is degraded by less than 2% of the initial value after 500 h.

British Library Electronic Table of Contents (United Kingdom)

Abstract The characteristics of desulfurization and denitrification with composite absorbent were researched through aqueous absorption experiments. The removal efficiencies of SO2 and NO were up to 100 and 95%, respectively. The composite absorbent included NaClO2 and component M. Existence of component M in the solution could reduce the absorbent cost compared with using sodium chlorite alone. Chlorine dioxide, as main reaction intermediate product, participated in oxidation reaction. The optimal experimental conditions involved NaClO2 concentration of1.13 mmol/L, solution pH of 5.5, molar ratio (M/NaClO2) of 4.1, reaction temperature of 323 K. The optimal solution pH and reaction temperature were both in the required ranges of limestone-gypsum wet flue gas desulfurization (FGD) process....

British Library Electronic Table of Contents (United Kingdom)

In this project, nanocrystalline SnO2 powders were successfully prepared by (a) citrate sol-gel and (b) direct precipitation methods. Powders were characterized using thermal analysis techniques (DTA-TG-DSC), X-ray powder Diffraction (XRD), surface area (BET) and electrical conductivity measurements. XRD patterns showed the presence of the cassiterite structure. SnO2 particles, prepared through sol-gel method exhibit crystallite sizes in the range from 3.1 to 22.3 nm when the gel is heat treated at different temperatures up to 900?C. SnO2 nanocrystallites prepared by the precipitation method are comparatively larger in size. The higher specific surface area was obtained for the powder prepared using sol-gel method and the obtained average grain size (d) is relatively large compared with th...

International Nuclear Information System (INIS)

Surface study techniques were used to investigate films on Type 304 stainless steel which were formed during exposure to high purity water at 288"0C. The results indicated that the film chemistry depended strongly upon the concentration of the dissolved O_2 in the water. Films formed in water having 8 ppm O_2 were stoichiometric mixed oxides; whereas those formed in water with 10 ppb O_2 were highly defective oxyhydroxides. The latter films are not as protective as the stoichiometric oxides. Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS) were used to investigate the films. (Auth.).

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?(r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of ...

Energy Technology Data Exchange (ETDEWEB)

This paper presents a set of heuristics useful for optimal design of heat-exchange networks and integrated heat and power systems. These heuristics consolidate other approaches reported in the literature in a formalism useful for design purposes.

Science.gov (United States)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?( r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of the F, Cl, Br, and I atoms to the thermodynamic characteristics of adsorption was performed for the nonspecific ...

Science.gov (United States)

To study the effects of atmospheric species on the fatigue crack growth behavior of an a+B titanium

UK PubMed Central (United Kingdom)

Mutant strains of the yeast Saccharomyces cerevisiae which lack functional Cu,Zn superoxide dismutase (SOD-1) do not grow aerobically unless supplemented with methionine. The molecular basis of this...Full Text Available

International Nuclear Information System (INIS)

The alpha emitter plutonium-238 ("2"3"8Pu), which is produced in uranium-fueled, light-water reactors, is used as a thermoelectric power source for space applications. Inhalation of a mixed oxide form of Pu is the most likely mode of exposure of workers and the general public. Occupational exposures to "2"3"8PuO_2 have occurred in association with the fabrication of radioisotope thermoelectric generators. Organs and tissue at risk for deterministic and stochastic effects of "2"3"8Pu-alpha irradiation include the lung, liver, skeleton, and lymphatic tissue. Little has been reported about the effects of inhaled "2"3"8PuO_2 on peripheral blood cell counts in humans. The purpose of this study was to investigate hematological responses after a single inhalation exposure of Beagle dogs to alpha-emitting "2"3"8PuO_2 particles and to extrapolate results to humans.

International Nuclear Information System (INIS)

A series of experimental measurements of the yield of O_3 in nuclear-induced O_2 and O_2-SF_6 discharges are reported. The discharges were created by bombardment with energetic particles from the "1"0B(n,#alpha#)"7Li reaction. Continuous irradiation at dose rates of 10"1"5--10"1"7 eV cm"-"3 s"-"1 and pulsed irradiation (--10 ms FWHM) at a peak dose rate of --10"2"0 eV cm"-"3 s"-"1 were conducted. At the lower dose rates, the addition of SF_6 generally increased the ozone yield due to the slowing of ozone destruction by negative oxygen and ozone ions. In contrast, at the high dose rates, the ozone concentration decreased due to SF_6 suppression of atomic oxygen formation by ion--ion recombination. A numerical model was developed and tested against experimental conditions. This model indicates that the steady-state ozone concentration was limited by the reaction ...

International Nuclear Information System (INIS)

Beagle dogs given a single exposure to "2"3"9PuO_2 or "2"3"8PuO_2 aerosols are being observed for life-span dose-effect relationships. The "2"3"9Pu body burden of the nine dogs that died of pulmonary fibrosis-induced respiratory insufficiency during the first 3 yr after exposure was 1 to 12 #mu#Ci. One of these dogs had a pulmonary tumor. Five additional dogs with body burdens of 0.7 to 1.8 #mu#Ci died due to pulmonary neoplasia 3 to 5 yr after exposure. None of the dogs exposed to "2"3"8Pu have died during the first 3 postexposure yr. Lymphocytopenia was the earliest observed effect after inhalation of "2"3"9PuO_2 or "2"3"8PuO_2, occurring 0.5 to 2 yr after deposition of greater than or equal to 80 nCi plutonium in the lungs.

International Nuclear Information System (INIS)

Sodium benzene sulfonate (BS) was decomposed in aqueous TiO_2 dispersions under highly concentrated solar light illumination to examine the photocatalytic characteristics of a parabolic round concentrator (PRC) reactor to degrade the pollutant without visible light absorption. The effects of such operational parameters as initial concentration, volume of the aqueous BS solution, oxygen purging, and TiO_2 loading on the kinetics of decomposition of BS were investigated. An effective photodegradation necessitates a suitable combination of initial volume and concentration of BS solution. Relative to atmospheric air, oxygen purging significantly accelerates the degradation process at high initial concentrations of BS (0.40 mM or 1.0 mM). Optimal TiO_2 loading was 9 gl "-"1, greater than previously reported. Elimination of TOC (total organic carbon) followed pseudo ...

Science.gov (United States)

Synthesis and Structural Characterization of a Novel Indium Mercapto Derivative [Clln(SCH2(CO)O)2]2-[(4-MepyH)2]2+. AUTHOR(S): ...

Science.gov (United States)

A facile solution chemistry is demonstrated to fabricate high-quality polycrystalline strontium ruthenium oxide (SrRuO{sub 3}) thin film electrodes on silicon substrates suppressing the formation of undesired ruthenium oxide (RuO{sub 2}) for the deposition of dielectric and ferroelectric materials like lead lanthanum zirconate titanate (PLZT). The robust, highly crystalline SrRuO{sub 3} film fabrication process does not favor the formation of RuO{sub 2} because of molecular level modification of the precursors possessing analogous melting points, yielding homogeneous films. This chemistry is further understood and complemented by kinetic and thermodynamic analysis of the DTA data under nonisothermal conditions, with which the activation energies to form RuO{sub 2} and SrRuO{sub 3} were calculated to be 156 {+-} 17 and 96 {+-} 10 kJ/mol, respectively. The room-temperature resistivity of the SrRuO{sub 3} film was measured to be 850 {+-} 50 {mu}{Omega} cm on silicon ...

CERN Document Server

In situ optical absorption spectroscopy was used to study the generation of E' centres in amorphous SiO_2 occurring by photo-induced breaking of Si-H groups under 4.7eV pulsed laser radiation. The dependence from laser intensity of the defect generation rate is consistent with a two-photon mechanism for Si-H rupture, while the growth and the saturation of the defects are conditioned by their concurrent annealing due to reaction with mobile hydrogen arising from the same precursor. A rate equation is proposed to model the kinetics of the defects and tested on experimental data.

International Nuclear Information System (INIS)

An in vitro system for studying Pu uptake by, and removal from, macrophages was developed to provide data for the actinide therapy program. We have shown that "2"3"9PuO_2 particle uptake in vitro resembles the process in vivo with respect to the intracellular localization of phagocytized particles. At the end of 7 days of culture of Pu-loaded cells, 54% of the cells were viable even though 71% of the cells in the culture initially contained enough "2"3"9PuO_2 to deliver more than 53 intracellular #alpha#-disintegrations.

British Library Electronic Table of Contents (United Kingdom)

A problem of the catalytic activity definition for metals, binary metallic alloys, and semiconductor materials is considered within new quantum mechanical and electrodynamics approach in the electron theory of catalysis. The quantitative link between the electron structure parameters of the materials and their catalytic activity on example of simple model reactions of the following type are found: H = H+ + e, O2 + e- = O2-. Copyright 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009

International Nuclear Information System (INIS)

Adult and newborn rats were exposed to "2"3"9PuO_2 aerosols of four different size distributions. Rats of both ages were killed at intervals between 1 hr and 60 days postexposure. There were marked age- and particle-related size differences in deposition, although retention was similar throughout. The differences in deposition are attributable to relatively greater deposition of larger particles in the upper respiratory tracts of newborns.

International Nuclear Information System (INIS)

FT-IR spectra of the products obtained in each step of the tetramethyltin (TMT)/3-wt.% Re_2O_7/Al_2O_3-SiO_2 and TMT/Al_2O_3-SiO_2 system preparation are presented and discussed. The obtained spectra show that TMT reacts with alumina-silica hydroxyl groups already at room temperature, yielding surface methyltin compounds; NH_4ReO_4 reacts with alumina-silica surface at temperatures up to 423 K, yielding rhenium surface species and ammonia, which is strongly bonded by acidic sites of the Broensted kind. FT-IR spectrum of the system (TMT)/3-wt.% Re_2O_7/Al_2O_3-SiO_2 indicated the absence of surface methyl tin compounds observed on the surface system TMT/Al_2O_3-SiO_2 , and the presence of physically adsorbed TMT; after 5 h of evacuation of the TMT/3-wt.% Re_2O_7/Al_2O_3-SiO_2 ...

International Nuclear Information System (INIS)

Ab initio calculations of the electronic structure were performed for the silver palladium oxide, Ag_2PdO_2, by the full potential mixed linearized augmented plane wave and augmented plane wave plus local orbitals method (mixed LAPW/APW+lo) within the density functional theory and using the generalized gradient approximation (GGA96, Phys. Rev. Lett. 77 (1996) 3865) for the exchange-correlation potential. The lattice parameters were calculated from the ground-state total energy versus volume curve, and are in good agreement with the available experimental results. Our calculations of band structure predicted that the compound Ag_2PdO_2 has indirect band gap, and the Pd 4d states strongly hybridize with the O 2p states all over the valence bands and conduction bands. The valence bands are composed mainly of Ag, Pd 4d states and O ...

International Nuclear Information System (INIS)

The main features are presented of a computer programme for 3-D thermohydraulic and thermodynamic analysis of the PGV-1000 horizontal steam generator used at the Temelin NPP. The programme provides analyses of primary side hydraulics, heat exchange behavior and the steam generator secondary side thermohydraulics and thermodynamics. Given are calculated data on the circulation flow rate, void fraction, heat transfer dynamics and the swelled level. (Z.S.) 9 figs.

International Nuclear Information System (INIS)

The two favourable dry storage concepts being under consideration in the Federal Republic of Germany are presented and the physical behaviour or natural convection cooling with air is explained. With the three examples cask store, vault storage horizontally and vertically arranged the main thermodynamical design parameters and their influence on the efficiency of the cooling system and on the temperature distribution inside the store and of the stored material are discussed. Moreover, the importance of the fulfilment and the harmony of all safety criteria and the difficulties while to do so are carried out especially with the vault store.

International Nuclear Information System (INIS)

This introductory text treats thermodynamics as an incomplete description of quantum systems with many degrees of freedom. Its main goal is to show that the approach to equilibrium -with equilibrium characterized by maximum ignorance about the open system of interest- neither requires that many particles nor is the precise way of partitioning, relevant for the salient features of equilibrium and equilibration. Furthermore, the text depicts that it is indeed quantum effects that are at work in bringing about thermodynamic behavior of modest-sized open systems, thus making Von Neumann's concept of entropy appear much more widely useful than sometimes feared, far beyond truly macroscopic systems in equilibrium. This significantly revised and expanded second edition pays more attention to the growing number of applications, especially non-equilibrium phenomena and thermodynamic processes of the nano-domain. In addition, to ...

Energy Technology Data Exchange (ETDEWEB)

This paper surveys the publications available in the literature concerning the application of the second-law of thermodynamics to internal combustion engines. The availability (exergy) balance equations of the engine cylinder and subsystems are reviewed in detail providing also relations concerning the definition of state properties, chemical availability, flow and fuel availability, and dead state. Special attention is given to identification and quantification of second-law efficiencies and the irreversibilities of various processes and subsystems. The latter being particularly important since they are not identified in traditional first-law analysis. In identifying these processes and subsystems, the main differences between second- and first-law analyses are also highlighted. A detailed reference is made to the findings of various researchers in the field over the last 40 years concerning all types of internal combustion engines, i.e. spark ...

Energy Technology Data Exchange (ETDEWEB)

A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to assess the validity and reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. It is found that the structural and thermodynamic properties of these simulations are in excellent agreement with each other as long as adiabatic sampling is maintained in the Car-Parrinello molecular dynamics simulations either by choosing a sufficiently small ...

Energy Technology Data Exchange (ETDEWEB)

This report is the 1992 annual progress report for the Energy Conversion and Storage Program, a part of the Energy and Environment Division of the Lawrence Berkeley Laboratory. Work described falls into three broad areas: electrochemistry; chemical applications; and materials applications. The Energy Conversion and Storage Program applies principles of chemistry and materials science to solve problems in several areas: (1) production of new synthetic fuels, (2) development of high-performance rechargeable batteries and fuel cells, (3) development of advanced thermochemical processes for energy conversion, (4) characterization of complex chemical processes and chemical species, and (5) study and application of novel materials for energy conversion and transmission. Projects focus on transport-process principles, chemical kinetics, thermodynamics, separation processes, organic and physical chemistry, novel materials, and advanced methods of analysis. Electrochemistry ...

Energy Technology Data Exchange (ETDEWEB)

The Energy Conversion and Storage Program applies chemistry and materials science principles to solve problems in (1) production of new synthetic fuels, (2) development of high-performance rechargeable batteries and fuel cells, (3) development of advanced thermochemical processes for energy conversion, (4) characterization of complex chemical processes, and (5) application of novel materials for energy conversion and transmission. Projects focus on transport-process principles, chemical kinetics, thermodynamics, separation processes, organic and physical chemistry, novel materials, and advanced methods of analysis. Electrochemistry research aims to develop advanced power systems for electric vehicle and stationary energy storage applications. Topics include identification of new electrochemical couples for advanced rechargeable batteries, improvements in battery and fuel-cell materials, and the establishment of engineering principles applicable to electrochemical ...

Energy Technology Data Exchange (ETDEWEB)

The present work mainly involves bench scale studies to investigate partitioning of mercury in pulverized fuel co-combustion at 1000 and 1300{sup o}C. High volatile bituminous coal is used as a reference case and chicken manure, olive residue, and B quality (demolition) wood are used as secondary fuels with 10 and 20% thermal shares. The combustion experiments are carried out in an entrained flow reactor with a fuel input of 7-8 kWth. Elemental and total gaseous mercury concentrations in the flue gas of the reactor are measured on-line, and ash is analyzed for particulate mercury along with other elemental and surface properties. Animal waste like chicken manure behaves very differently from plant waste. The higher chlorine contents of chicken manure cause higher ionic mercury concentrations whereas even with high unburnt carbon, particulate mercury reduces with increase in the chicken manure share. This might be a problem due to coarse fuel particles, low surface ...

Science.gov (United States)

The utilization of wood-shaving bottom ash (WBA) for the removal of Red Reactive 141 (RR141), an azo reactive dye, was investigated. WBA/H(2)O and WBA/H(2)SO(4) were made by treating WBA with water and 0.1M H(2)SO(4), respectively, to increase adsorption capacity. Adsorption of RR141 from reactive dye solution (RDS) and reactive dye wastewater (RDW) by WBA/H(2)O and WBA/H(2)SO(4) involved the BET surface area and pore size diameter. Properties of adsorbents, effect of contact time, initial pH of solution, dissolved metals and elution studies indicated that the decolorisation mechanism involved both chemical adsorption and precipitation with calcium ions. In addition, the WBA/H(2)SO(4) surface might contain sulphate-cation complexes that were specific to enhancing dye adsorption from RDW. The adsorption isotherm had a best fit by the Freundlich model. Freundlich parameters showed that WBA/H(2)O used more heterogeneous surface than WBA/H(2)SO(4) and activated carbon ...

Energy Technology Data Exchange (ETDEWEB)

Energy from biomass is a CO{sub 2} neutral, sustainable form of energy. Anaerobic digestion is an established technology for converting biomass to biogas, which contains around 60% methane, besides CO{sub 2} and various contaminants. Most types of biomass contain material that cannot be digested; in woody biomass, this portion is particularly high. Therefore, conventional anaerobic digestion is not suited for the production of biogas from woody biomass. While wood is already being converted to energy by conventional thermal methods (gasification with subsequent methanation), dung, manure, and sewage sludge represent types of biomass whose energy potential remains largely untapped (present energetic use of manure in Switzerland: 0.4%). Conventional gas phase processes suffer from a low efficiency due to the high water content of the feed (enthalpy of vaporization). An alternative technology is the hydrothermal gasification: the water contained within the biomass serves as reaction ...

International Nuclear Information System (INIS)

The cytotoxicity of 15-nm and 46-nm silica nanoparticles was investigated by using crystalline silica (Min-U-Sil 5) as a positive control in cultured human bronchoalveolar carcinoma-derived cells. Exposure to 15-nm or 46-nm SiO_2 nanoparticles for 48 h at dosage levels between 10 and 100 #mu#g/ml decreased cell viability in a dose-dependent manner. Both SiO_2 nanoparticles were more cytotoxic than Min-U-Sil 5; however, the cytotoxicities of 15-nm and 46-nm silica nanoparticles were not significantly different. The 15-nm SiO_2 nanoparticles were used to determine time-dependent cytotoxicity and oxidative stress responses. Cell viability decreased significantly as a function of both nanoparticle dosage (10-100 #mu#g/ml) and exposure time (24 h, 48 h, and 72 h). Indicators of oxidative stress and cytotoxicity, including total reactive oxygen species (ROS), ...

International Nuclear Information System (INIS)

Influence of alkali elements on formation, composition, solubility and region of stability of complex hafnium sulfates, separated in the HfO"2-H"2SO"4-Me"2SO"4-H"2O (Me-Na, K, Rb, Cs and NH"4 group) systems is studied. In all cases hafnium forms the complex sulfates of three types differing by basicity or ratio HfO"2:SO"3 1:1, 1:1.5, 1:2. Three basic and three medium sulfates are crystallized in the systems with sodium; with rubidium, cesium and ammonium - two basic and two medium sulfates and with potassium - two basic and one medium salts. Anhydrous salts do not form in the investigated systems. Potassium salt approximately 0.3% according to HfO"2 is characterized by minimum solubility from the salts of 2HfOSO"4x(1-3)Me"2SO"4x(4-6)xH"2O while solubility of the same salts with rubidium, cesium and sodium increases from (0.25-1.0); (0.5-1.5) till (1.0-5)% ...

CERN Document Server

The unavoidable irreversible losses of power in a heat engine are found to be of quantum origin. Following thermodynamic tradition a model quantum heat engine operating by the Otto cycle is analyzed. The working medium of the model is composed of an ensemble of harmonic oscillators. A link is established between the quantum observables and thermodynamical variables based on the concept of canonical invariance. These quantum variables are sufficient to determine the state of the system and with it all thermodynamical variables. Conditions for optimal work, power and entropy production show that maximum power is a compromise between the quasistatic limit of adiabatic following on the compression and expansion branches and a sudden limit of very short time allocation to these branches. At high temperatures and quasistatic operating conditions the efficiency at maximum power coincides with the endoreversible result. The optimal ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Salmonella Typhimurium and Listeria monocytogenes are major bacterial pathogens associated with poultry products. A controlled released ClO2 sachet applied with modified atmosphere packaging (MAP) was evaluated for its ability to control the growth of S. Typhimurium and L. monocytogenes on raw chicken breast during refrigerated storage. The fresh chicken samples were inoculated with one or the other of the pathogens at 104-cfu/g, and the packages (with and without ClO2 sachet) were flushed with ambient air or 30% CO2/70% N2 before sealing, and then stored at 4C for up to 21 days. The maximum reduction in MAP plus ClO2 (compared with MAP alone) was 0.68-log-cfu/g for S. Typhimurium and 1.87-log-cfu/g for L. monocytogenes. Color and pH changes of the chicken breast were observed at ...

British Library Electronic Table of Contents (United Kingdom)

Reaction between [V^I^VO(acac)2] and the ONN donor Schiff base Hpydx-aepy (I) (Hpydx-aepy=Schiff base obtained by the condensation of pyridoxal and 2-aminoethylpyridine) resulted in the formation of a complex [V^I^VO(acac)(pydx-aepy)] (1). Addition of aqueous 30% H2O2 to 1 yields the poor stable oxidoperoxidovanadium(V) complex [V^VO(O2)(pydx-aepy)] (2). Its formation has also been demonstrated in solution by treating 1 with H2O2 in methanol. Reaction of vanadium exchanged zeolite-Y with I in methanol followed by aerial oxidation gave zeolite-Y encapsulated dioxidovanadium(V) complex, abbreviated as [V^VO2(pydx-aepy)]-Y (4). The crystal and molecular structure of 1 has been determined, confirming the ONN binding mode of the ligand. The encapsulated complex [V^VO2(pydx-aepy)]-Y (4) catalyse...

British Library Electronic Table of Contents (United Kingdom)

Lithium-ion batteries are now considered to be the technology of choice for future hybrid electric and full electric vehicles to address global warming. LiCoO2 has been the most widely used cathode material in commercial lithium-ion batteries. Since LiCoO2 has economic and environmental issues, intensive research has been directed towards the development of alternative low cost, environmentally friendly cathode materials as possible replacement of LiCoO2. Among them, spinel LiNi0.5Mn1.5O4 material is one of the promising and attractive cathode materials for next generation lithium-ion batteries because of its high voltage (4.7V), acceptable stability, and good cycling performance. Research advances in high voltage spinel LiNi0.5Mn1.5O4 are reviewed in this paper. Developments in synthesis,...

International Nuclear Information System (INIS)

Results of our systematic NMR study in high T_c cuprates are reviewed. The antiferromagnetic spin fluctuations (AFSF) decrease in the order of La_1_._8_5Sr_0_._1_5CuO_4. YBa_2Cu_3O_7 and Tl_2Ba_2CuO_6_+_y. 1/T_1 of "6"3Cu in the CuO_2 plane in the normal state follows essentially a Curie-Weiss law at high temperature and T_1T = const. law at low temperature. The temperature dependence of 1/T_1 and the Knight shift together with their impurity effect in the superconducting state strongly suggest d-wave pairing implying the AFSF to be responsible for the occurrence of superconductivity. From the NQR frequency measurement the density of Cu 3d and O 2p holes decreases and increases, respectively, in the order of La, Y and Tl compounds, which is consistent with the change of AFSF. The relation between T_c and #nu#_Q, and their pressure dependence suggest that there exists and optimum value of the ratio of Cu ...

International Nuclear Information System (INIS)

The linearized-augmented-plane-wave (LAPW) method for thin films is generalized by removing the remaining shape approximation to the potential inside the atomic spheres. A new technique for solving Poisson's equation for a general charge density and potential is described and implemented in the film LAPW method. In the resulting full-potential LAPW method (FLAPW), all contributions to the potential are completely taken into account in the Hamiltonian matrix elements. The accuracy of the method: already well known for clean metal surfaces: is demonstrated for the case of a nearly free (noninteracting) O_2 molecule which is a severe test case of the method because of its large anisotropic charge distribution. Detailed comparisons show that the accuracy of the FLAPW results for O_2 exceeds that of existing state-of-the-art local-density linear-combination-of-atomic-orbitals (LCAO)-type calculations, and ...

International Nuclear Information System (INIS)

The addition of paraquat (methyl viologen) to a growing culture of Escherichia coli K-12 led within 1 hr to a 10- to 20-fold increase in the level of endonuclease IV, a DNase for apurinic/apyrimidinic sites. The induction was blocked by chloramphenicol. Increases of 3-fold or more were also seen with plumbagin, menadione, and phenazine methosulfate. H_2O_2 produced no more than a 2-fold increase in endonuclease IV activity. The following agents had no significant effect: streptonigrin, nitrofurantoin, tert-butyl hydroperoxide, #gamma# rays, 260-nm UV radiation, methyl methanesulfonate, mitomycin C, and ascorbate. Paraquat, plumbagin, menadione, and phenazine methosulfate are known to generate superoxide radical anions via redox cycling in vivo. A mutant lacking superoxide dismutase was unusually sensitive to induction by paraquat. In addition, endonuclease IV could be induced by merely growing the mutant in pure ...