Energy Technology Data Exchange (ETDEWEB)

Tunneling spectroscopy of normal-insulator-superconductor junction is investigated theoretically. In anisotropic superconductors, differently from the case of isotropic superconductor, the effective pair potentials felt by quasiparticles depend on the direction of their motion. By taking this effect into account, it is shown that the conductance spectra strongly depend on the crystal orientation. Using Green`s function method, local density of states (LDOS) in superconductor is also calculated. The close relation between conductance spectra and LDOS is presented. The calculation is compared with experimental spectra of high-{Tc} superconductors.

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The Green's function method in the Quasiparticle Time Blocking Approximation is applied to nuclear excitations in {sup 132}Sn and {sup 208}Pb. The calculations are performed self-consistently using a Skyrme interaction. The method combines the conventional RPA with an exact single-particle continuum treatment and considers in a consistent way the particle-phonon coupling. We reproduce not only the experimental values of low-and high-lying collective states but we also obtain fair agreement with the data of non-collective low-lying states that are strongly influenced by the particle-phonon coupling. (orig.)

International Nuclear Information System (INIS)

We obtain x-ray absorption near-edge structures (XANES) by solving the equation of motion for the two-particle Green's function for the electron-hole pair, the Bethe-Salpeter equation (BSE), within the all-electron full-potential linearized augmented plane wave method (FPLAPW). The excited states are calculated for the Li K-edge in the insulating solids LiF, Li_2O and Li_2S, and absorption spectra are compared with independent particle results using the random phase approximation (RPA), as well as supercell calculations using the core-hole approximation within density functional theory (DFT). The binding energies of strongly bound excitations are determined in the materials, and core-exciton wavefunctions are demonstrated for LiF.

CERN Document Server

Describes the Pinch Technique for constructing Green's functions for elementary particle theorists and graduate students.

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The generating functional in which the residual gauge freedom has been broken is related to the conventional generating functional for QED in arbitrary dimension. Closed expressions which relate ordinary N-point Green functions to N-point Green functions in the different gauges are derived. The leading logarithmic behaviour of the electron propagator in three dimensions is thus obtained. It is argued that one should not ascribe much importance to the infrared behaviour of the fermion propagator in the context of confinement.

Science.gov (United States)

Surface wave tomography method based on analysis of ambient noise is widely used during the last decade. It is assumed that correlated component of noise is composed of surface waves generated by sources distributed over the Earth's surface more or less uniformly. In such a case the cross-correlation function (CCF) at two stations may be considered as the Green's function of surface wave. This function should be symmetric relatively to zero time. However analysis of CCF at the stations located at the East-European Platform shows that as a rule CCF is characterized with a strong asymmetry. Since "purered noise cannot be extracted from seismic records due to superposition of earthquake signals, the method for calculation of CCF includes amplitude normalization for suppression of earthquakes that reduces signals from earthquakes to a noise level. The parts of records containing waves ...

CERN Document Server

We formulate a complete theory of Edge Radiation based on a novel method relying on Fourier Optics techniques. Similar types of radiation like Transition Undulator Radiation are addressed in the framework of the same formalism. Special attention is payed in discussing the validity of approximations upon which the theory is built. Our study makes consistent use of both similarity techniques and comparisons with numerical results from simulation. We discuss both near and far zone. Physical understanding of many asymptotes is discussed. Based on the solution of the field equation with a tensor Green's function technique, we also discuss an analytical model to describe the presence of a vacuum chamber. In particular, explicit calculations for a circular vacuum chamber are reported. Finally, we consider the use of Edge Radiation as a tool for electron beam diagnostics. We discuss Coherent Edge Radiation, Extraction of Edge ...

CERN Document Server

An analysis of the cross section for hadronic production of gluino-squark pairs close to threshold is presented. Within the framework of non-relativistic QCD a significant enhancement compared to fixed order perturbation theory is observed which originates from the characteristic remnants of the gluino-squark resonances below the nominal pair threshold. The analysis includes all colour configurations of S-wave gluino-squark pairs, i.e. triplet, sextet and 15 representation. Matching coefficients at leading order are separately evaluated for all colour configurations. The dominant QCD corrections, arising from initial- and final-state radiation are included. The non-relativistic dynamics of the gluino pair is solved by calculating the Green's function in Next-to-Leading Order (NLO). The results are applied to benchmark scenarios, based on Snowmass Points and Slopes (SPS). As a consequence of the large decay rate of at least ...

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For an electron storage ring the beam size evaluation including beam-beam interaction gives an example of such a problem. Another good example is finding the beam size for a nonlinear machine. The present work gives a way to solve some of these problems, at least in principle. The approach described here is an application of the well known Green's function method, which in this case is applied to the Fokker-Planck equation governing the distribution function in the phase space of particle motion. The new step made in this paper is to consider the particle motion in two degrees of freedom rather than in one dimension, a characteristic of all the previous work. This step seems to be necessary for an adequate description of the problem, at least for the class of problems which are considered below. This work consists of the formal solution of the Fokker-Planck equation in terms of its ...

International Nuclear Information System (INIS)

Daya Bay NPP has been operating safely and stably over 10 years since 1994, and its' seismic analysis of nuclear island was in accordance with the approaches in RCC-G standard for the model M310, in which the Simplified Impedance Matrix Method (SIMM) was employed for the consideration of SSI. Thanks to the rapid progress being made in upgrading the evaluation technology and the capability of data processing systems, methods and software tools for the SSI analysis have experienced significant development all over the world. Focused on the model of reactor building of the Daya Bay NPP, in his paper the more sophisticated 3D half-space continuum impedance method based on the Green functions is used to analyze the functions of the soil, and then the seismic responses of the coupled SSI system are calculated and compared with the corresponding design values. It demonstrates that the design method provides a ...

CERN Document Server

We show that the generating function of all amplitudes with N twisted and M untwisted states, i.e. the Reggeon vertex for magnetized branes on R^2 can be computed once the correlator of N non excited twisted states and the corresponding Green function are known and we give an explicit expression as a functional of the these objects

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Algebraic properties of the analytical model, describing electro-magnetic weak interaction with the two-level system with two-fold degenerate state are considered. The expressions for the coherent states and Green function of the system are obtained.

Energy Technology Data Exchange (ETDEWEB)

The wave function of the Bianchi type-IX universe with small anisotropy is calculated using the Hartle-Hawking prescription.

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Oil shale resource data are provided for a 1300-square mile area around Farson, Wyoming. The data were derived from analyses of samples from 14 core holes drilled by the US Bureau of Mines and the Department of Energy, plus 4 core holes drilled by private companies. Fischer assay oil yield data for nine stratigraphic resource units are tabulated, correlated, and contoured to provide an assessment of shale oil potential in the area. Oil shale resources in the northeastern part of the Green River Basin occur in the Laney Member and the upper part of the Wilkins Peak Member of the Eocene Green River Formation. A total in-place shale oil resource of 137 billion barrels was calculated for the area. Four stratigraphic resource units have average oil yields of 12 to 20+ gallons per ton within the area of investigation, and in some parts a section up to 275 feet thick averages as much as 15.9 gallons per ton. The thickness of ...

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The use of entire plant communities of native species is gaining interest in the green roof industry. Plant communities must be matched with environmental conditions that mimic conditions in their original habitats. Urban built environments do not differ significantly from the rocky outcrops with poor, shallow soil that many plants colonize. This paper provided details of an experiment investigating the impact of plant community structure and species diversity on living roof performance. The aim of the experiment was to determine the impact of species diversity on precipitation interception, nutrient retention, temporal biomass constancy and roof temperature constancy. The diversity treatment included separate monocultures of 8 species in the community, randomly determined mixtures of 4 species, and a mixture of all 8. Functional groups included mosses, liverworts, colonial algae and a mycorrhizal inoculum. In a second experiment, between 1 and ...

International Nuclear Information System (INIS)

The green fluorescent protein (GFP) asFP499 from Anemonia sulcata is a distant homologue of the GFP from Aequorea victoria. We cloned the asFP499 gene into a mammalian expression vector and showed that this protein was expressed in the human lymphoblast cell line Ramos RA1 and in the embryonic kidney 293T cell line (HEK 293T). In HEK 293T cells, asFP499 was localized mainly in the cytoplasm, suggesting that the protein was excluded from the nucleus. We identified _1_9_4LRMEKLNI_2_0_1 as a candidate nuclear export signal in asFP499 and mutated the isoleucine at position 201 to an alanine. Unlike the wildtype form, the mutant protein was distributed throughout the cytoplasm and nucleus. This is First report of a GFP that contains a functional NES.

CERN Document Server

Big Bang experiment given green light

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The performance of conjugate gradient schemes for minimizing unconstrained energy functionals in the context of electronic structure calculations is studied. The unconstrained functionals allow a straightforward application of conjugate gradients by removing the explicit orthonormality constraints on the quantum-mechanical wave functions. However, the removal of the constraints can lead to slow convergence, in particular when preconditioning is used. The convergence properties of two previously suggested energy functionals are analyzed, and a new functional is proposed, which unifies some of the advantages of the other functionals. A numerical example confirms the analysis.

Energy Technology Data Exchange (ETDEWEB)

The basic principle of the green building philosophy is to design buildings that consider environmental performance. Residential and commercial buildings in Canada consume about 30 per cent of the total secondary energy use and are responsible for approximately 29 per cent of carbon dioxide equivalent greenhouse gas emissions and many other wastes. An optimization model was developed which minimizes life cycle cost and life cycle environmental impact. The model distinguishes different energy sources and incorporates their impacts, such as resource depletion, global warming and acidification. The model also considers design variables such as window type, orientation, building orientation, window-to-wall ratio, wall type and roof type. The model can be used to identify optimum green building designs for given conditions. The model uses expanded cumulative exergy consumption as the indicator for life cycle environmental performance. As such, it ...

Energy Technology Data Exchange (ETDEWEB)

A general space- and energy-dependent formalism is developed in order to analyze zero-power neutron noise experiments in fast reactor systems. A generalized dispersion equation is combined with theoretical expressions for the experimentally measured power spectral density and variance-to-mean ratio which makes it possible to express these quantities in terms of a double moment of the Laplace and Fourier transformed Green's function of a slowing-down operator rather than those of the full Boltzmann operator. Several spatial approximations are analyzed in the context of the general formalism. In each case, the power spectral density and variance-to-mean ratio are written in terms of an appropriate fast reactor dispersion law for the medium which can be calculated from the solution to a simple slowing-down equation. The resultant expression for the power spectral density are analyzed for various combinations of ...

CERN Document Server

Full-Potential Electronic Structure Method

CERN Document Server

CERN earns "Nature & Economie" label for green land management

International Nuclear Information System (INIS)

We report the implementation of positron wave function and lifetime calculations in the all-electron full-potential linearized augmented plane wave method. Calculations of lifetimes for more than 30 materials with two different forms of the enhancement factor were done and compared to prior calculations and experiment. We find that reasonable agreement with experiment can be obtained within the local density approximation when all-electron full-potential calculations are done.

International Nuclear Information System (INIS)

A method based on path integral formulation is given for obtaining exact solution of the s states for the Bargmann potentialV(r)=1ka"2#beta#(#beta#-1)e"-"2"r"/"a1-e"-"r"/"a"2-Ae"-"r"/"a1-e"-"r"/"a,where #beta# and k are parameters. The exact energy spectrum and the normalised s-state eigenfunctions are obtained from the poles of the Green function and their residues, respectively. The results are compared with their of Schrodinger formalism, special cases are also discussed.

Energy Technology Data Exchange (ETDEWEB)

The Lagrange functions are a family of analytical, complete, and orthonormal basis sets that are suitable for efficient, accurate, real-space, order-N electronic-structure calculations. Convergence is controlled by a single monotonic parameter, the dimension of the basis set, and computational complexity is lower than that of conventional approaches. In this paper we review their construction and applications in linearscaling electronic-structure calculations.

International Nuclear Information System (INIS)

We discuss the calculation of two-point three-loop functions with an arbitrary number of massive propagators and one large external momentum. The relevant subdiagrams are generated automatically. The resulting massless two-point integrals and massive tadpoles are transformed on-line to FORM-expressions ready to be used by existing FORM packages which calculate them analytically. As an example we compute the quartic mass corrections to the photon polarization function. (orig.).

International Nuclear Information System (INIS)

To calculate the energy band structures in semiconductors using the relativistic augmented plane wave method, atomic potential and charge density are needed, which are calculated by self-consistent method. Wave function for one electron is determined by solving the Dirac equation with the Hartree-Fock equation based on the slater's exchange potential. The results of calculation for Cu"+"1 are given. (Author).

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We use functional integral techniques to calculate the scattering amplitude for four open off-shell tachyons in Witten's string field theory and show that the residues of the first three poles agree with those obtained using oscillator methods.

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There is no abstract currently available for this item

CERN Document Server

This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock scheme is established. The spherical harmonic content of the density function and ways to restore the spherical symmetry in a general open-shell case are treated. The evaluation of the density function is illustrated in a few examples. In the second part of the paper, atomic density functions are analyzed using quantum similarity measures. The comparison of atomic density functions is shown to be useful to obtain physical and chemical information. Finally, concepts from information theory are introduced and adopted for the comparison of density functions. In particular, based on the Kullback--Leibler form, a ...

Energy Technology Data Exchange (ETDEWEB)

Calculating work-function modifications for flat-lying conjugated molecules on extended metal surfaces using density functional theory (DFT) is an extremely resource intensive task. This prevents fast screening of new molecules for their potential to optimize metal work functions for good electron or hole injection in organic electronic devices. We present a semi-classical model, which avoids that problem. This is achieved by identifying the dominant processes occurring at the interface between metal and adsorbate in the pinning-regime, which are then parameterizing their description using band-structure DFT calculations for a small training set With the resulting interdependent equations at hand, only simple gas-phase calculations are needed to predict the work-function changes induced by new molecules. The model is tested for ten molecules ...

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This lectures aim at giving graduate students an introduction to a working knowledge of path integral methods in a wide variety of fields in physics. Consequently, the the lecture notes are organized in three main parts dealing with non-relativistic quantum mechanics, many-body physics and field theory. In the first part the basic concepts of path integrals are developed in the usual heuristic, non-mathematical way followed by the standard examples of quadratic Lagrangians for which the path integrals can be solved exactly. Applications include semi-classical expansions, scattering problems and the representation of Green functions as path integrals. In the last chapter of this part it is shown how (euclidean) path integrals can be treated numerically by Monte-Carlo methods with a program for the anharmonic oscillator as an explicit example. The second part deals with the application of path integrals in statistical mechanics and many-body ...

International Nuclear Information System (INIS)

The differences are highlighted of various aspects of behaviour of the luminescence signal from feldspar when stimulated by green light and when stimulated by infrared radiation. In respect of bleaching, a comparison is made of the influence of white light (daylight) on the two stimulated luminescence signals, as well as a comparison of the influence of infrared exposure on the green-stimulated signal with the influence of green exposure on the infrared-stimulated signal. The influence of preheating on the two stimulated signals is also compared. Light-emitting diode systems were used for both green and infrared stimulation. The observations are considered in relation to the mechanism relevant to green- and infrared-stimulated luminescence from feldspar. (author).

Environmental Research Database

DescriptionThis Studentship will focus on the implications of material nutrition and health for reproduction in green turtles, and specifically the role played by dietary carotenoids.

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We have measured the oxygen positions in LaNiO{sub 3} films to elucidate the coupling between epitaxial strain and oxygen octahedral rotations. The oxygen positions are determined by comparing the measured and calculated intensities of half-order Bragg peaks, arising from the octahedral rotations. Combining ab initio density-functional calculations with these experimental results, we show how strain systematically modifies both bond angles and lengths in this functional perovskite oxide.

CERN Document Server

Generalized functions

British Library Electronic Table of Contents (United Kingdom)

Lung cancer is still difficult to treat by current chemotherapeutic procedures. We recently found that MVL, an anti-HIV lectin from blue-green algae Microcystis viridis, also has antitumor activity. The objective of this study was to investigate apoptosis-inducing activity of recombinant MVL (R-MVL) and proteomic changes in A549 cells, and to identify the molecular pathways responsible for the anti-cancer action of R-MVL. We found that R-MVL induces A549 cells apoptosis in a dose-dependent manner by using MTT assay, fluorescent microscope (FM) and flow cytometry (FCM), and the IC50 was calculated to be 24.12??g/ml. Subsequently, 7 altered proteins in R-MVL-treated A549 cells were identified, including upregulated aldehyde dehydrogenase 1 and ?-actin, and five downregulated proteins: heat s...

British Library Electronic Table of Contents (United Kingdom)

SummaryPrimary visual cortex recombines inputs from magnocellular (M) and parvocellular (P) streams to create functionally specialized outputs. Understanding these input-output relationships is complicated by the fact that layer 4B, which provides outputs to dorsal visual areas, contains multiple cell types. Using a modified rabies virus that expresses green fluorescent protein, we show that layer 4B neurons projecting to MT are a majority spiny stellate, whereas those projecting to V2 are overwhelmingly pyramidal. Regardless of cell type, MT-projecting neurons have larger cell bodies, more dendritic length, and are deeper within layer 4B. Furthermore, MT-projecting pyramidal neurons are located preferentially underneath cytochrome oxidase blobs, indicating that MT-projecting neurons of bo...

British Library Electronic Table of Contents (United Kingdom)

The function of selenium in an organism is mediated mostly by selenoproteins including glutathione peroxidase. Glutathione peroxidase is a potent anti-oxidative enzyme, scavenging a variety of peroxides. The green alga Scenedesmus quadricauda was used to investigate the relationship between the toxicity of selenium and the glutathione peroxidase activity. Selenium resistant strains SeIV and SeVI were synchronized and grown in high concentrations of Se (selenite or selenate). As a measure of selenium toxicity the EC50 values were determined. During growth of the untreated wild type, glutathione peroxidase activity increased slightly and then declined gradually until the end of the cell cycle. A similar pattern was observed in untreated resistant strains and when resistant strains were grown...

International Nuclear Information System (INIS)

An extensive analysis of the 1/N expansion of O(N)-symmetric lambdaphi"4 theory in four dimensions shows it to be a consistent approximation method. It is confirmed that the ground state of the theory is O(N(-symmetric, and that spontaneous symmetry breaking is not possible in the large-N limit. The Green's functions are free of tachyons if constructed relative to this ground state. A natural upper bound is derived for the parameters of the theory to ensure the existence of a ground state. In the strong-coupling domain there exist a bound state and a resonance in the identity representation of the O(N) group, which disappear in the weak-coupling regime. It is shown that, to leading order in N, a zero-mass interacting ''charged'' boson cannot be sustained in this theory. If the boson mass goes to zero, the model becomes a free-field theory.

Energy Technology Data Exchange (ETDEWEB)

A new semi-submersible floating structure is proposed on which three wind turbine towers are installed. This paper presents a basic characteristic of the wave-induced motion of this semi-submersible floating structure via. numerical computations and 1/150 scaled rigid model experiments in a wave tank. In the numerical computations, nonlinear damping effect due to drag forces modeled by the Morison's formula is considered in the equation of motion, where the linear hydrodynamic forces are obtained from the Green's function model. As a result, the response characteristics around the resonant frequency region were successfully improved. In addition to such basic examination, major results of feasibility studies, including the structural stability for severe wave conditions and the long-term fatigue limit state, are presented for a realistic situation.

International Nuclear Information System (INIS)

The applicability of auxiliary functions Qqns and Gq-ns in combined Hartree-Fock-Roothaan theory suggested by one of the authors is demonstrated by calculation of electronic structure of some molecules. As an example of application, the calculations have been performed for the ground states of BH, Bh2, BH3, CH, CH2 and CH3 using minimal basis sets of Slater type orbitals. The results of computer calculations for the orbital and total energies, linear combination coefficients of symmetrized and un symmetrized molecular orbitals, and virial ratios are presented.

International Nuclear Information System (INIS)

This article considers the application of simple trial wave functions to calculate the ground state energy of a hydrogen-like center near the interface of two media. Calculations have been performed taking into account the image potential. It has been shown that different kinds of wave functions are optimal at different distances from the interface. A relatively simple wave function has been suggested to represent main features of the dependence of the ground state energy on the distance to the interface. (authors)

International Nuclear Information System (INIS)

Calculations of the Compton profiles for the transition metals Ta and W are performed, using electron wave functions obtained from self-consistent augmented plane wave (APW) band structure calculations within the local density formalism of Hedin-Lundqvist. Relativistic effects are included except for the spin-orbit interaction. The observed structures of the Compton profiles in these metals are understood in terms of the topology of their Fermi surfaces. (author).

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International Nuclear Information System (INIS)

Tests for the applicability of a CFD (Computational Fluid Dynamics) code for simulating activity transport in PNA (Pulsed Neutron Activation) fluid measurements have been performed. The CFD code was combined with a Monte Carlo code used for the calculation of the initial activity distribution. The results from the calculations show that it is possible to use CFD for calculation of the activity distribution in PNA. The mainly qualitative results in this work are encouraging and suggest further work. In the continuation of this work a response function for the gamma detector will be calculated so that a PNA time spectrum can be simulated. A more accurate comparison with experimental data can then be performed

Energy Technology Data Exchange (ETDEWEB)

Atomic L- and M-shell ionization cross sections by protons have been calculated in the plane-wave Born approximation for /sub 79/Au and /sub 92/U with incident energy from 0.1 to 3 MeV with use of relativistic and nonrelativistic Hartree-Slater wave functions. These results are compared with those from the screened hydrogenic model to study the effects of relativity and wave functions. The relativistic and wave-function effects are found to operate in opposite directions. For M/sub 1,2,3/-subshell cross sections, severe cancellations occur between these two factors.

International Nuclear Information System (INIS)

The energy-versus-volume curve of the spin-density wave (SDW) in body-centred-cubic Cr is calculated with the density functional theory/full-potential linearized augmented plane wave (DFT/FLAPW) method using the generalized gradient approximation (GGA). The predicted ground state is not the SDW, in contrast to an earlier FLAPW calculation. A conjecture is formulated that the widely varying results of the local density approximation (LDA) and GGA - and of different solution methods - can be scaled by the size of the calculated moment. As a consequence, experimentally relevant properties of the SDW can be calculated by tuning the moment. The implications of these results for the ability of DFT to describe Cr are discussed. (author)

Energy Technology Data Exchange (ETDEWEB)

The Green-Chasman lattice, which is the basis for both NSLS storage rings, was conceived with insertion devices in mind. Long, field-free straight sections were provided in the design. The electron optics were chosen so that these sections had zero dispersion and the effects of new magnetic structures placed in these regions would have minimal effect on the emittance of the electron beam. This design concept has been followed by all high-brightness rings which were built subsequent to the NSLS. The X-Ray Ring straight sections also have a very small vertical {beta} function, in addition to the zero dispersion. This was done to optimize the brightness of wiggler sources. There is a further benefit however. The {beta} function determines the beam size and divergence at a particular point in the storage ring lattice. The size is proportional to {radical}{beta} and the divergence is proportional to 1/{radical}{beta}. Thus the ...

Science.gov (United States)

The calculated radioactive waste inventories of the Turkey Point pressurized water fission reactor (PWR) and the Starfire conceptual fusion tokamak are compared as a function of time from initial start-up to 10,000 years after decommissioning. Only materi...

International Nuclear Information System (INIS)

We performed density functional calculations to examine the effects of solvation, hydrogen bonding, backbone conformation, and the side chain on 15N chemical shielding in proteins. We used N-methylacetamide (NMA) and N-formyl-alanyl-X (with X being one of the 19 naturally occurring amino acids excluding proline) as model systems. In addition, calculations were performed for selected fragments from protein GB3. The conducting polarizable continuum model was employed to include the effect of solvent in the density functional calculations. Our calculations for NMA show that the augmentation of the polarizable continuum model with the explicit water molecules in the first solvation shell has a significant influence on isotropic 15N chemical shift but not as much on the chemical shift anisotropy. The difference in the isotropic chemical shift between the standard ...

International Nuclear Information System (INIS)

Using an ab initio pseudopotential method within a generalized gradient approximation of the density functional theory, the structural, electronic, and phonon properties of SrS in the B1 (NaCl) and B2 (CsCl) structures have been studied. The calculated lattice constants, static bulk modulus, and first-order pressure derivative of the bulk modulus are reported for both the B1 and B2 structures and compared with previous experimental and theoretical calculations. Electronic band structures and densities of states have been derived for SrS. Subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.

International Nuclear Information System (INIS)

Full text: Hybrid functionals, containing a fraction of the exact exchange, allow for a rather accurate treatment of e.g. small molecules and band gaps in bulk materials. A plane-wave based algorithm was implemented in VASP (Vienna Ab-initio Simulation Package) to accomplish the calculation of the exact exchange. Two functionals including exact exchange are presently available, i.e. the PBE0 (Perdew-BurKEX-Ernzerhof) and the HSE (Heyd-Scuseria-Ernzerhof). A rigorous assessment of the implementation was performed by geometry optimization and calculation of the atomization energies of the G2-1 quantum chemical test set, containing 55 molecules. Excellent agreement compared to corresponding Gaussian 03 data and good agreement with experiment was achieved. The mean absolute error (theory related to experiment) for the atomization energies calculated with the PBE and the PBE0 is 8.6 and ...

Energy Technology Data Exchange (ETDEWEB)

We use a nonsingular-potential model for heavy quarkonia proposed by Gupta, Repko, and Suchyta to calculate the transition amplitudes for the magnetic-dipole ({ital M}1) one-photon radiative decays of the {ital c{bar c}} and {ital b{bar b}} bound systems. The wave functions of the bound systems are calculated by a nonperturbative treatment. The results are in better agreement with the experimental data than those predicted using other potential models.

Science.gov (United States)

Henry constants for the adsorption of o- and p-phenylenediamines on the surface of graphitized thermal carbon black within the temperature range 433-479 K were calculated by the molecular statistical method. The parameters of the atom-atom potential function of intermolecular interaction between the nitrogen atom in aniline and isomeric phenylenediamines and the carbon atom of the basal face of graphite were determined. It was shown that an intramolecular H bond influenced the geometry and adsorption properties of o-phenylenediamine.

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In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed 'on the fly' using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

British Library Electronic Table of Contents (United Kingdom)

The adhesion strength of polybutylene terephthalate (PBT) on aluminum was investigated using density functional theory-based total energy calculations. Aluminum atom was connected to a PBT monomer at different orientations and total energies were calculated in order to determine the most stable orientation. The energy differences showed that the Al oriented at 180degree with the ester group of the monomer bonded strongly. Using this orientation, the PBT monomer-adhesion on aluminum surface and the aluminum atom adhesion on PBT bulk were also investigated.

Science.gov (United States)

An approximate method of calculating the radius of thawing around an injection well is presented. The method is based on the assumption that for a cylindrical system the position of the phase interface in the Stefan problem can be approximated through two functions: one function determines the position of the melting-temperature isotherm in the problem without phase transitions and the second function does not depend on time. The adjusted heating time concept was used to describe the first function. The second function is a known analytical relationship and is expressed in terms of ice content, thermal properties of thawed/frozen formations, formation temperature and the temperature of the injected fluid. Simple approximate formulae are suggested to estimate the duration of the freezeback period. To verify the proposed formulae, the results of numerical ...

Energy Technology Data Exchange (ETDEWEB)

One of the Eddy Current Testing issues in aeronautics is the inspection of fastened structures to detect flaws nearby rivets which can grow because of mechanical stress. EADS and the CEA LIST have started a collaborative work with the support of the Ile-de-France Region to develop a simulation tool of EC fastened structures testing, integrated to the CIVA platform, aimed at conceiving testing methods, optimizing and qualifying it. The volume integral method using the Green dyadics formalism has been chosen in order to get a fast resolution of Maxwell equations. A first milestone was to build a simulation model of multilayer structures testing, thanks to the use of the multilayer Green dyads. Because of the rivet volume, 60 times bigger than the one of a typical flaw, a large number of discretization cells are needed. Therefore an iterative method has been developed in order to numerically solve large calculation zones. ...

International Nuclear Information System (INIS)

The radial distribution function and the second virial coefficient of interacting bosons have been studied. The second virial coefficient has been deduced theoretically and is in good agreement with experimental values. The third virial coefficient has been calculated from the experimental values of the pressure. (Auth.).

Energy Technology Data Exchange (ETDEWEB)

The radial distribution function (RDF) derived from wide angle X-ray diffraction patterns gives additional information about the spatial distribution of atoms. Their radial distances and relative average coordination numbers can be calculated using appropriate mathematical procedures. 7 refs.

Energy Technology Data Exchange (ETDEWEB)

Angular wave functions are investigated which describe the motion of two electrons in the field of a nucleus at fixed equal distances from electrons to the nucleus. Calculation methods are considered that include matching of power series and expansion in series of Legendre polynomials. Asymptotic properties of solutions at small large distances are determined.

International Nuclear Information System (INIS)

A computational procedure is proposed to perform uncertainty analysis for the calculation of the isotopic inventory and radiological quantities obtained as a linear function of it, due to uncertainties in the activation cross sections. The method is applied to determine the uncertainty of the calculated shallow burial index (SBI) from activated type 304 stainless steel (SS) in the most neutron-exposed zone of the HYLIFE-II vessel structure. Results are obtained by means of an element-by-element study. Some other types of steel are also investigated for comparison purposes. The SS304 is confirmed to be the most promising steel option. 16 refs., 2 tabs.

Energy Technology Data Exchange (ETDEWEB)

Using an economic perspective, it is possible to make a case for green buildings and green development practices by placing emphasis on Energy Efficiency and Environmental Design. Several case studies have demonstrated that green buildings save money through reduced consumption of natural resources, electricity and gas both at the building site and at the source of energy. Sound environmental practices and energy efficiency measures improve the environmental conditions throughout the state by reducing power plant emissions and reducing operations and maintenance budgets in the state. The author presented a case study where a green development project was guided and monitored using the Environmental Performance Rating System called Leadership in Energy and Environmental Design (LEED), version 2.0. The work was registered to achieve LEED certification. A brief study on current construction related costs ...

UK PubMed Central (United Kingdom)

We demonstrate by using low-temperature high-resolution spectroscopy that red-shifted mutants of green fluorescent protein are photo-interconverted among three conformations and are, therefore, not...Full Text Available

UK PubMed Central (United Kingdom)

Available in vitro and animal studies have shown cancer protective effects of tea polyphenols. Recent study suggests a greater protective effect of green tea intake on breast cancer...Full Text Available

UK PubMed Central (United Kingdom)

DNA damage is a threat to genomic integrity in all living organisms. Plants and green algae are particularly susceptible to DNA damage especially that caused by UV light, due to their light dependency...Full Text Available

UK PubMed Central (United Kingdom)

The photosynthetic activity of the green alga Scenedesmus quadricauda was investigated during synchronous growth in light/dark cycles. The rate of O₂ evolution increased...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

We have studied the vibrational properties of the filled tetrahedral semiconductor LiMgAs and its binary analog AlAs by using the plane-wave pseudopotential method within density functional theory. The calculated lattice constants for the studied compounds are in good agreement with previous theoretical and experimental results. The phonon dispersion curves and phonon density of states are calculated by using density functional perturbation theory. The sound speeds in different directions are quantitatively similar in LiMgAs and AlAs. The assignment of the zone center modes to the relative motion of the atoms shows that the lower optic modes are due to the Mg-As pair vibrations, while for the upper ones the Li-Mg pair dominates, which is attributed to the smaller Mg atom mass. The longitudinal interatomic force constant of Mg-As is about 66% higher than that of Li-As, showing the relatively high ...

Energy Technology Data Exchange (ETDEWEB)

Deregulation of the electric power industry in Alberta holds the prospect of providing greater choice for customers. One such option will be `green power` which is provided by renewable energy technologies. The energy produced would be without environmental impacts such as air emissions, water pollution, flooding, thermal emissions or waste by-products. Wind power, small scale hydro power, photovoltaics and biomass technologies have been termed as `green power`. The choices that customers make will not be focused on price alone. Market forces are emerging to demand reduction in emissions which will result in a market for `green energy` products and facilitate achieving goals for a sustainable future.

International Nuclear Information System (INIS)

(1974). United States Ramsett, LO Wisconsin Public Service Corp., Green

KoreaScience (Korea)

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The excitation function of ({alpha},{ital xn}) reactions on {sup 191}Ir (abundance 37.3%) and on {sup 193}Ir (abundance 62.7%) has been measured for the 17--55 MeV alpha-particle bombarding energy range. The stacked foil activation technique and {gamma}-ray spectroscopy were used to determine the cross sections. The experimental data were compared with calculated values obtained by means of a geometry-dependent hybrid model. The initial exciton number {ital n}{sub 0}=4 with {ital n}=2, {ital p}=2, and {ital h}=0 gives the best agreements with the presently measured results. To calculate the excitation function theoretically a computer code was used. This set of excitation functions provides a data basis for probing the validity of combined equilibrium and preequilibrium reaction models in a considerable energy range.

International Nuclear Information System (INIS)

Ultraviolet (UV) upconversion (UC) luminescence in Yb3+/Er3+-codoped yttrium oxide (Y2O3) nanocrystals can be enhanced by orders of magnitude via tridoping further with Li+ ions under diode laser excitation of 970 nm. Sensitized three-photon UC radiations at 390 and 409 nm, corresponding to the 4G11/2?4I15/2 and 4H9/2?4I15/2 of Er3+ ions, respectively, present an enhancement time of about 33 times, which is larger than the 24 times enhancement for the UC green radiation. The UV UC radiation at 320 nm that corresponds to the 2P3/2?4I15/2 of Er3+ ions has also been greatly enhanced. Theoretical calculations interpret that all the observed enhancement times of UV UC radiations arise from the prolonged lifetimes of their intermediate states.

CERN Document Server

Let A and B be two affinely generating sets of (Z_2)^n. As usual, we denote their Minkowski sum by A+B. How small can A+B be, given the cardinalities of A and B? We give a fairly tight answer to this question. Our bound is attained when both A and B are unions of cosets of a certain subgroup of (Z_2)^n. These cosets are arranged as Hamming balls, the smaller of which has radius 1. By similar methods, we reprove the Freiman-Ruzsa theorem in (Z_2)^n, with an optimal upper bound. Denote by F(K) the maximal spanning constant || / |A|, over all subsets A of (Z_2)^n with doubling constant |A+A| / |A| < K. We explicitly calculate F(K), and in particular show that 4^K / 4K < F(K) (1+o(1)) < 4^K / 2K. This improves the estimate F(K) = poly(K) 4^K, found recently by Green and Tao and by Konyagin.

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This paper indicates first that the base content in desert soil is by far much higher than that in soils in moist areas, that salts with the higher solubility to water have their deposition depth greater, and that the organic content is extremely low. The paper also describes the experiments to verify that the desert soil contains soil lumps with a diameter of about several millimeters, which function effectively to form the long term survival locations for microorganisms. Desert soil containing soil lumps and the one removed of lumps by pulverizing them into powder were prepared as test specimens, which were left submerged. It was confirmed that the velocity of decomposing the organics and the mechanical strength in the latter soil are obviously inferior to those in the former soil. Additional remarks are given that when the desert soil environment is changed the microorganisms get more active appreciably and that certain kinds of mold fungi and ...

International Nuclear Information System (INIS)

IMRT optimization requires a fast yet relatively accurate algorithm to calculate the iteration dose with small memory demand. In this paper, we present a dose calculation algorithm that approaches these goals. By decomposing the infinitesimal pencil beam (IPB) kernel into the central axis (CAX) component and lateral spread function (LSF) and taking the beam's eye view (BEV), we established a non-voxel and non-beamlet-based dose calculation formula. Both LSF and CAX are determined by a commissioning procedure using the collapsed-cone convolution/superposition (CCCS) method as the standard dose engine. The proposed dose calculation involves a 2D convolution of a fluence map with LSF followed by ray tracing based on the CAX lookup table with radiological distance and divergence correction, resulting in complexity of O(N"3) both spatially and temporally. This simple algorithm is orders ...

International Nuclear Information System (INIS)

In this study the results of mathematical simulation and experimental research of texture transition in stress assisted shear phase transformations are discussed. The orientation distribution function (ODF) calculation model to the any type crystalline lattice symmetry materials has been suggested. By crystalline lattice symmetry analysis this computer program determines necessary amount of the initial experimental data. The experimental verification supports this model well. The ODF calculation model after shear phase transformation with equal use of all possible variants of orientation relationship or with various degrees of variant selection worked out. In this study the experimental and calculating data of the direct and reversal shear transformations #alpha# <=> #gamma# in Fe-alloys and B2 <=> B19' in Ti-Ni alloys are discussed. The stress assisted shear phase transformation model and ...

British Library Electronic Table of Contents (United Kingdom)

Good performance in extended lactations of dairy cattle may have a beneficial effect on food costs, health, and fertility. Because data for extended lactation performance is scarce, lactation persistency has been suggested as a suitable selection criterion. Persistency phenotypes were calculated in several ways: P1 was yield relative to an approximate peak, P2 was the slope after peak production, and P3 was a measure derived to be phenotypically uncorrelated to yield and calculated as a function of linear regressions on test-day deviations of days in milk. Phenotypes P1, P2, and P3 were calculated for sires as solutions estimated from a random regression model fitted to milk yield. Because total milk yield, calculated as the sum of daily sire solutions, was correlated to P1 and P2 (r=0.30 ...

International Nuclear Information System (INIS)

The energy levels, wavelengths, oscillator strengths, Auger rates and level-to-level dielectronic recombination rate coefficients describing dielectronic recombination into excited levels of Ne-like titanium from F-like low-lying states are calculated. Our calculations are based on Dr. R.D. Cowan's semi-relativistic mass-velocity and Darwin corrections are included in the Hamiltonian, and the distorted-wave model is used for the calculation of free electron wavefunctions. In order to set the recombination rate coefficients on a level by level basis, in a manner compatible with detailed level population kinetics modelling of highly-stripped ions in plasma, the dielectronic recombination rate coefficients as a function of free electron temperatures are given in an analytical form, which is not only very convenient in practice, but also hopefully accurate compared with the exactly ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Electronic structures of two representative zigzag and armchair models of aluminum phosphide nanotube (AlPNT) were investigated by density functional theory calculations. The structures were optimized and the bond lengths, tip diameters, band gaps, and dipole moments were calculated. Moreover, the quadrupole coupling constants (CQ) were calculated for the Al-27 atoms of the optimized structures. The same values of AlP bond lengths were calculated for both models. The larger value of band gap of armchair model than the zigzag model indicated the stronger dielectric property for the former model. The values of CQ(27Al) were the largest for the Al atoms placed at the tips of both zigzag and armchair AlPNT than other Al atoms, which could reveal dominant role of the Al atoms placed at...

Energy Technology Data Exchange (ETDEWEB)

The advantages offered by green roofs range from improvement in architectural and landscape aesthetics to reductions in building energy costs. Seattle Public Utilities (SPU) is encouraging sustainable community development through new policies and regulations that promote green roof installation on public and commercial rooftops in Seattle's urban center. An understanding of climate-specific green roof performance is required in order to develop an accurate representation of the stormwater benefits of green roofs. This paper explored the relative importance of green roofs in storm water management and low impact development (LID) in various areas of Seattle. It also examined the relative effectiveness and applicability of green roofs under various conditions and in various parts of the city compared to other LID strategies such as Seattle's ...

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The aim was to compare the energy consumption by private and commercial vehicles with that of public transport facilities constituting urban street traffic, and to evaluate the influence of various traffic related plans such as green waves (where cars are able to drive through the town with relatively few accelerations and braking) streets with lower speed limits and special lanes and priorities for buses. The traffic pattern in four Copenhagen streets (Jagtvej, Soelvgade, Bredgade and Strandvejen) were measured and analyzed both in, and not in, the rush hour, and a special model was used to calculate the energy consumption. The model defines degree of acceleration and slow-down and speed when calculating energy consumption with regard to various driving patterns. It also calculates carbon dioxide emission. It was found that energy consumption decreased with increasing driving speed at 10-60 km/h for ...

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The improvement in the functions of the viscous flow calculation method VEGA-SHIP around a ship and the expansion of application range were described as the numerical flow simulation in ship and ocean engineering and at the same time application examples to the ocean engineering by the general-purpose flow simulation code FLOW-3D handling the non-steady flow with a free surface were introduced as the numerical simulation regarding such products as a water gate and a dam. In the VEGA-SHIP, water surface was handled as a fixed wall so that wave could not be calculated. Therefore, an algorithm for calculating wave on the water surface was added to the VEGA-SHIP and a calculation method simultaneously considering the creation of wave around the ship and viscosity was developed. The FLOW-3D was used to calculate the phenomenon where inside liquid moved greatly due to ...

Energy Technology Data Exchange (ETDEWEB)

The decays of charmed mesons into two body nonleptonic final states are investigated. Weak interaction amplitudes of interest in these decays are extracted from lattice four-point correlation functions using a effective weak Hamiltonian including effects to order G{sub f} in the weak interactions yet containing effects to all orders in the strong interactions. The lattice calculation allows a quantitative examination of non-spectator processes in charm decays helping to elucidate the role of effects such as color coherence, final state interactions and the importance of the so called weak annihilation process. For D {yields} K{pi}, we find that the non-spectator weak annihilation diagram is not small, and we interpret this as evidence for large final state interactions. Moreover, there is indications of a resonance in the isospin {1/2} channel to which the weak annihilation process contributes exclusively. Findings from the lattice ...

Energy Technology Data Exchange (ETDEWEB)

This thesis consists of five chapters, each of which is a self-contained unit. The first chapter overviews methods for electronic-structure calculations. Chapter 2 introduces a new method to generate a rapidly converging configuration expansion. The approach iteratively combines (1) a least-squares fitting of a configuration expansion to a many-body wave function with (2) a transfer-matrix method for projecting out the ground state. Results are shown to be equivalent to multiconfiguration Hartree-Fock. Results from test calculations are given for a simple finite difference model of the helium atom. In Chapter 3 the use of the finite-element method in electronic structure calculations is discussed. Chapters 4 and 5 discuss developments in Monte Carlo methods based on Hubbard-Stratonovich transformations. Chapter 4 introduces a canonical ensemble formulation of the method, which is more appropriate than ...

British Library Electronic Table of Contents (United Kingdom)

We performed experimental studies on the convolution/superposition method reported in the former companion paper (Iwasaki in Radiol Phys Technol 4, 2011) using 10-MV X-ray beams from open-jaw-collimated fields. The method uses primary and scatter dose kernels formed for energy bins of X-ray spectra reconstructed as a function of off-axis distance. We made a comparison of calculations and measurements in water phantoms and thorax-like phantoms with respect to percentage depth dose curves, tissue???phantom ratio curves, and dose profiles. We made the dose calculation by taking into account the beam-hardening effect with depth and the off-axis radiation-softening effect. We found that the method could be used, in general, for performing accurate dose calculations.

International Nuclear Information System (INIS)

The temperature dependences of the Grueneisen parameter, heat capacity, bulk modulus and linear thermal expansion coefficient of sixteen III-V zincblende compounds are studied by first-principles response-function calculations. The fundamental relationships among these physical parameters are explored. Negative thermal expansions at lower temperature are found in most of these III-V phases except for the nitrides and boron compounds. By analyzing the cell-volume dependences of the phonon spectrum, it is found that the phases with a negative thermal expansion show a significant acoustic phonon weakening at the X-point in their phonon dispersion, while slight weakening is only seen around the L-point for those boron phases. There is no sign of phonon weakening in the nitrides. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

International Nuclear Information System (INIS)

Point contact Josephson junctions can function as millimeter wave heterodyne mixers with conversion gain. The best results achieved thus far show a single sideband conversion gain of 1.3 and a mixer contribution to the system noise temperature of 54"0K. Both of these results are approximately 5 times better than the best published figures for cooled Schottky barrier diode mixers operated at the same frequency. The measured noise for a variety of junctions can be expressed as a universal function of the normalized rf frequency #OMEGA# = h#omega#/2eI/sub c/R. It is about a factor 2 larger than the calculated noise arising from the thermal noise in the junction shunt resistance, R. The noise calculation was done for the resistively shunted junction model using an analog junction simulator.

International Nuclear Information System (INIS)

Modeling is performed for focused-ion-beam (FIB) sputtering and redeposition on trench sidewalls in a steady state approximation. Calculations are carried out to demonstrate the sputtered surface profile under known parameters such as sputtering yield as a function of ion incident angle, the FIB current density profile, and the FIB scan speed. It is found that a steplike slope with a gradient angle of #theta#_0 is formed at the FIB bombarding position. Furthermore, the redeposition flux on the sidewalls is calculated as a function of #theta#_0 for the FIB trench milling assuming the cosine law for the angular distribution of the sputtered atom. The redeposition will be more accurately predictable and controllable when more information about these assumptions is obtained.

Energy Technology Data Exchange (ETDEWEB)

Data and functions of the cell burnup calculation of the SRAC system were revised to improve mainly the accuracy of the burnup calculation of high conversion light water reactors (HCLWRs). New burnup chain models were developed in order to treat fission products (FPs) and actinide nuclides in detail. Group cross section library, SRACLIB-JENDL2, was generated based on JENDL-2 nuclear data file. In generating this library, emphasis was placed on FPs and actinides. Also revised were the data such as the average energy release per fission for various actinides. These improved data were verified by performing the burnup analysis of PWR spent fuels. Some new functions were added to the SRAC system for the convenience to yield macroscopic cross sections used in the core burnup process. (author).

International Nuclear Information System (INIS)

Isotropic Compton profiles of TaC and TaN have been measured for the first time, at an intermediate resolution, using 662 keV #gamma#-radiation. Energy bands, density of states and Fermi surface topology of TaC and TaN have been computed using linear combination of atomic orbitals with density functional theory and full potential linearised augmented plane wave method. Both band structure calculations predict the metallic character of TaC and TaN. The electron momentum densities calculated using various approaches of density functional theory are compared with the present measurements. On the basis of Mulliken's population, it is also seen that TaC has more covalent bonding than TaN. The optical properties computed using full potential linearised augmented plane wave method are explained in terms of intraband transitions.

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Formulae are obtained for the angular correlation function of inelastically scattered ..cap alpha.. particles and ..gamma.. quanta of a pure EL multipolarity, which are emitted by an excited nucleus, in the case of exchange processes, if distortions are introduced into the eikonal approximation. The matrix element of the exchange processes is considered as a coherent sum of contributions from two mechanisms: replacement and stripping of a heavy particle. Concrete calculations are performed for the reaction /sup 12/C(..cap alpha.., ..cap alpha..'..gamma..)/sup 12/C. The obtained results show that the developed formalism enables one to get an agreement between the theoretical angular correlation functions with the experimental data at reasonable values of the calculation parameters.

International Nuclear Information System (INIS)

The author calculated the wavefunctions and the energy-spectra of c bar c and b bar b bound systems using the Hamiltonian proposed by Gupta, Radford and Repko (GRR). He writes the GRR Hamiltonian as H = H_o + H', where H_o includes the kinetic energy terms and the most dominant terms in the Hamiltonian. H' includes among other things the spin-spin, spin-orbit and the tensor terms in the Hamiltonian. The eigenvalue problem of H_o is solved by the variational method which makes use of a trial wave-function with eleven parameters. H' is then treated in the first order perturbation theory. The energy-spectra agree very well with experimental data. He also calculated the E1 and the M1 decay rates of these quarkonia. With relativistic corrections, the E1 transitions agree better with experiment. The dominant relativistic correction comes from the relativistic modification of the wave-function. The M1 ...

International Nuclear Information System (INIS)

Muonic-atom energy levels and wave functions are calculated. The results are corrected for nearly all important static effects, including finite nuclear size as produced by a user-specified nuclear charge distribution. Fourth-order Runge-Kutta integration of the radial Dirac equations, with the secant method determining the eigenvalues. Corrections are either included as potentials in the Dirac equations or computed as first-order perturbations. The code assumes spherical symmetry, so that effects of nuclear deformation may be treated only as static first-order perturbations. Dynamic muon-electron and muon-nuclear effects are neglected (the latter are calculated by RURP). (Auth.).

CERN Document Server

We study suspensions of semi-flexible colloidal rods and biopolymers using an Onsager-type second-virial functional for a segmented-chain model. For suspensions of thin and thick fd virus particles we calculate phase diagrams in quantitative agreement with experimental observations, and we find their effective state-point dependent shape to be much shorter and thicker than the actual shape. We also calculate the stretching of worm-like micelles in a host fd virus solution, again finding agreement with experiments. For both systems, our results show that the fd virus stiffness can play a key role in system behavior.

International Nuclear Information System (INIS)

The self-consistent relativistic linearized-augmented-plane-wave method is applied to local-density calculation of electronic structure of TmS. It is found that thulium monosulphide is a compound with a trivalent state of thulium. The influence of spin-orbital interaction is shown for different symmetry states of electrons. Calculated densities of states are used for the estimation of the electron-phonon coupling constant. And in conclusion it is shown that TmS is a high temperature Kondo-like system. (author).

International Nuclear Information System (INIS)

The capability of screen-film combinations of detection and representation of information is described by the detective quantum efficiency (DQE). The DQE may be calculated from the sensitivity, the gradient of the characteristic curve, the modulation transfer function and the Wiener spectrum. These parameters have been determined for fourteen screen-film combinations and the DQE's have been calculated. It is shown that the low frequency region the DQE does not depend on spatial frequency. This constant level of DQE is mostly dependent on the absorbance of the screens. Consequences from this fact, as well for the manufacturer as for the user of the screens, are discussed. (orig.).

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A semi-mechanistic model for calculating solid radionuclide release rates from bubbling pools of sodium was developed. The influence of particle spacial and size distributions on the decontamination of the releases was analysed and found significant. Decontamination factors are shown as a function of pool depth, bubbling characteristics and particle size distribution. The calculation of a decontamination factor for estimating the source term of large scale hypothetical core disruptive accidents is presented. The decontamination factor for a large scale accident was found to be two orders of magnitude greater than results obtained from small scale experiments conducted with uniform particle distributions.

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A centralized, automatic monitoring system for coal mines has been developed. The system consists of newly-developed and improved sensors, transmission equipment, a minicomputer designed for scientific and technical calculations, and accompanying software (MOLES). MOLES performs six functions: input, computation, decision, memory, output and correction. Previously, centralized monitoring has been limited to single dimensional monitoring of the 'time and point' type. The present system carries out data analysis and processing with respect to time, space and item. It is also capable of simple automatic diagnosis of abnormalities. (In Japanese)

International Nuclear Information System (INIS)

Geochemical model is a kind of concept model which describes geochemical processes by means of chemical reaction equations and mathematical formula, and the software based on the concept model are called geochemical modeling code. Geochemical modeling codes can be divided into three categories: mass equilibrium, mass transfer and mass transport code. The major functions of geochemical codes include the calculation of forms of occurrence of elements, the prediction of direction of various geochemical reaction, the dissolution and precipitation of elements, the pH and Eh value, the rate and path of geochemical reaction in aqueous solution.

International Nuclear Information System (INIS)

We calculate the normalized factorial moments of multiplicity distributions through three models for elastic hadron scattering (Chou-Yang, Henzi-Valin and Menon-Pimentel). Connections between the moments and the inelastic overlap function and/or eikonal function are obtained by means of an impact parameter representation for the multiplicity distribution. The predictions are compared with experimental data on factorial moments from both inelastic and non-single-diffractive events. The model results present best agreement with the inelastic events and data favour the model by Henzi and Valin. (author)

International Nuclear Information System (INIS)

The method of augmented plane wave (APW) is used to obtain the band structure of the SmS compound in the semiconductor and metal phases. The noncentral part of the Coulomb electron-electron interaction is taken into account in the first order perturbation theory. In this case the radial part of the wave APW-function is taken as a zero approximation function. A multiplet structure of the excited configuration f"5d, which provides a good description of the X-ray photoelectron spectrum and optical spectrum epsilon_2(#omega#), is obtained. The configuration fd is calculated for the interpretation of the optical absorption spectrum of the samarium monosulfide metal phase. (author).

International Nuclear Information System (INIS)

For the intermetallic system CaCdsub(1-x)Tlsub(x), 0 <= x <= 1, the Knight shift Ksub(s) of the Cd-NMR and the Tl-NMR were calculated as a function of x, Ksub(s) = Ksub(s)(x). The theoretical investigations were performed on the basis of relativistic augmented-plane-wave (RAPW) band-structure calculations for the boundary phases CaCd and CaTl respectively, and by using the rigid band model for the ternary phases. The density of states and the matrix elements of the relativistic hyperfine operator for electron states at the Fermi surface were calculated in detail. The obtained values were compared with nonrelativistic calculations. The effect of using different exchange potentials was studied for Ksub(s)(Tl). For the Cd-NMR the relativistic effects enhance the nonrelativistic results by a factor of about 1.4. The theoretical value for the Knight shift is smaller than the ...

International Nuclear Information System (INIS)

Application of inorganic S upto 20 mg kg"-"1 soil increased the grain yield of toria and total uptake of S. Incorporation of green manure (above ground portion) alongwith inorganic S further increased the grain yield of toria as well as sulphur uptake. Maximum grain yield of toria was obtained when green manure was supplemented with 10 mg S kg"-"1 soil. Cowpea as green manure proved superior to guara. Per cent S derived from green manures (SdfGM) decreased with increase in the level of inorganic S and ranged from 12.3 to 25.1. Total amount of S supplied by cowpea and guara in presence of varying levels of inorganic S ranged from 7.6 to 10.5 and 5.9 to 8.6 mg pot"-"1, respectively. Correspondingly, the per cent utilization of S ranged from 24.5 to 33.9 and 19.4 to 28.7, respectively. The results suggest that S from green manures significantly contributed to S nutrition of oilseed ...

British Library Electronic Table of Contents (United Kingdom)

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local (spin-)density approximation, ion cores are described by pseudopotentials. We have utilized a new algorithm for solving the Kohn-Sham equations that is formulated entirely in coordinate space and, thus, permits straightforward control of the spatial resolution. Our numerical method is particularly suitable for modern parallel computer architectures; we have thus been able to combine an unrestricted simulated annealing procedure with electronic structure calculations of high spatial resolution, corresponding to a plane-wave cutoff of 954 eV for Mg. We report the geo...

Science.gov (United States)

It is shown that level-density expressions cannot adequately represent or substitute for level structure information when making calculations of the Hauser-Feshbach type for cross sections or isomer-ratios for nuclei in the first few MeV above their ground state. It is stated that such discrete level information should include both experimentally confirmed and theoretically predicted levels. The utility of discrete level information to optimize level density calculations, to compute isomer ratios, in deriving dipole strength functions, and in the analysis of primary gamma ray spectra is emphasized, especially for nuclei far from the line of stability. 29 refs., 12 figs., 6 tabs. (DWL)

Energy Technology Data Exchange (ETDEWEB)

This report highlights four main points. (1) A residue substitution in phosphoribulokinase of Synechocystis PCC 6803 renders the mutant light-sensitive. The authors isolated a light-sensitive mutant (BRLS) of the photosynthetic cyanobacterium Synechocystis 6803 that does not survive exposure to bright light; 70% of BRLS cells die upon exposure to light of > 3000 lux for 2 hr. (2) Excitation energy transfer from phycocyanin to chlorophyll in an apcA-defective mutant of Synechocystis sp. PCC 6803. A greenish mutant of the normally bule-green cyanobacterium Synechocystis sp. PC 6803, designated UV6p, was isolated and characterized. UV6p possesses functional photosystems I and II but lacks normal light harvesting phycobilisomes because allophycocyanin is absent and core-specific linker proteins are almost entirely absent. (3) Deletion of the psbG1 gene of the cyanobacterium Synechocystis sp. PCC 6803 leads to the activation of the cryptic psbG2 ...

Wastenet

... Biogas: The green gas? | EurActiv Biogas has become an attractive alternative source of energy in Europe as the renewable fuel ...Graduate Programme Research Analyst Junior Consultant Training Coordinator Post an EU job Biogas: The green gas? Published: 09 April 2010 |...Updated: 06 July 2010 Biogas has become an attractive alternative source of energy in Europe as the renewable fuel serves several policy priorities, ranging from ... Policy Summary Biogas is a renewable energy source that can be used for heating or electricity production. If compressed, it can ...

Energy Technology Data Exchange (ETDEWEB)

The validity is given to the newly proposed two weighting {delta}f scheme (Wang et al., Research Report of National Institute for Fusion Science NIFS-588, 1999) for collisional or neoclassical transport calculations, which can solve the drift kinetic equation taking account of effects of steep plasma gradients, large radial electric field, finite banana width, and the non-standard orbit topology near the axis. The marker density functions in weight equations are successively solved by using the idea of {delta}f method and a hierarchy of equations for weight and marker density functions is obtained. These hierarchy equations are solved by choosing an appropriate source function for each marker density. Thus the validity of the two weighting {delta}f scheme is mathematically proved. (author)

Energy Technology Data Exchange (ETDEWEB)

The objective of this work is to study greenhouse gas emissions and sinks and their greenhouse impact as a function of time. The greenhouse impact is expressed in terms of global average radiative forcing, which measures the perturbation in the Earth`s radiation budget. Radiative forcing is calculated on the basis of the concentration changes of the greenhouse gases and the radiation absorption properties of the gases. It takes into account the relatively slow changes in the concentrations due to natural removal and transformation processes and also allows a comparison of the impact of various greenhouse gases and their possible control options as a function of time. In addition to the applications mentioned above, the anthropogenic greenhouse gas emission histories of Nordic countries have been estimated, and the radiative forcing caused by them has been calculated with REFUGE. The dynamic impact of ...

Energy Technology Data Exchange (ETDEWEB)

An IEC-TDG waveform analysis program that can accurately calculate the waveform parameters in waveforms containing much noise as well as waveforms based on the IEC 1083-2 standard was developed in the impulse voltage and current test field. In the conventional curve fitting method, it is difficult to solve the non-linear equation directly when obtaining waveform parameters from the assigned discrete data. An approximate solution method is low in precision. Therefore, the residual between the standardized data and approximate function was calculated for high-speed Fourier transformation. Unrelated components were eliminated from the calculated frequency spectrum to synthesize waveforms. An L-M method is used for analysis. The solution is first tracked by a maximum diving method. If the convergence is judged to have been largely promoted, the method is switched into a Newton method to continue the ...

Science.gov (United States)

Feb 25, 2008 ... In the two Landsat scenes shown above, the pattern of deforestation can be clearly discerned. Deep green in these images shows lush ...

International Nuclear Information System (INIS)

The report evaluates the most recent developments in Slovak forestry and provides a wide range of economic, social and environmental data associated with the sector in 2003. Extended summary is published in English.

British Library Electronic Table of Contents (United Kingdom)

Abstract Green tea extract showed false-negative results in the determination of glucose via glucose oxidase (GOD) test. This investigation was undertaken to verify and find out the precise mechanism underlying this interference by determining the reaction kinetics of production and reduction of end-point chromophore. The peroxidase step of the GOD test was found to be interfered and phenols of the green tea were the interfering compounds. Green tea interfered and exerted its influence in a dual fashion. A part of the interference was observed as a result of the reduction of the finally formed chromophore, whereas the other form of interference was due to its hydrogen peroxide/free radical-scavenging activity. Reducing potential and the free radical-scavenging activity of the phenols in th...

Science.gov (United States)

green (both light and dark tones) and purple, bare areas are seen in ...... spatial scale continue to plague such efforts. Knowledge of the spatial ...

International Nuclear Information System (INIS)

It is shown that the extended softening in k space of the [111] transverse acoustic phonon in Nb_3Sn seen recently by neutron measurements is in agreement with the predictions of a phenomenological Landau description of the structural phase transition in the A-15 compounds. This indicates the feasibility of a calculation of the partial phonon density of states of modes directly coupled to the order parameter driving the structural transition, as a function of temperature.

International Nuclear Information System (INIS)

The true potential energy curve for the x "1#SIGMA#"+ state of BeO has been calculated using the RKRV method. The dissociation energy of the ground state has been estimated to be 5.15 +- 0.05 eV by the curve-fitting method using the three-parameter potential energy function of Lippincott with an RKRV potential energy curve. (author).

Science.gov (United States)

The thermodynamic characteristics of adsorption of sulfur-containing amino acids and their derivatives on the surface of graphitized thermal carbon black were calculated by the molecular statistical method. The parameters of the atom-atom potential function of intermolecular interaction between the S atom in amino acids and the graphite C atom were determined. It was shown that an intramolecular H-bond influenced the adsorption of amino acids on the surface of graphitized thermal carbon black.

CERN Document Server

In this Letter the bound states of (2+1) Dirac equation with the cylindrically symmetric $\\delta (r-r_{0})$-potential are discussed. It is surprisingly found that the relation between the radial functions at two sides of $r_{0}$ can be established by an SO(2) transformation. We obtain a transcendental equation for calculating the energy of the bound state from the matching condition in the configuration space. The condition for existence of bound states is determined by the Sturm-Liouville theorem.

International Nuclear Information System (INIS)

A new channel of nonlinear ionization of quantum system in a strong laser field is discussed. The probability of spontaneous radiation decay from the ground state in a short-range potential to the final Volkov wave function, is calculated by the first order of the perturbation theory. It is shown that this process at high intensities of the laser field will be comparable with the high harmonic generation. (orig.)

International Nuclear Information System (INIS)

The wavefunction of a positron in ReO is calculated using the augmented-plane-wave method. Due to the loosely-packed structure of ReO_3, the ground-state GAMMA_1 wavefunction exhibits a marked anisotropy particularly around the oxygen ions, and a large fraction of a positron is distributed in the interstitial region. Experimental results of the positron annihilation 2#gamma#-correlations and the positron annihilation rates in ReO_3 are discussed based on the positron wavefunction. (orig.).

CERN Document Server

The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interaction to the magnetic structure in USb2 compound. The result shows that the 5f-electrons have the tendency to be hybridized with the conduction electrons.

Energy Technology Data Exchange (ETDEWEB)

Solid state effects are taken into account in an internal conversion coefficients computation by using Wigner-Seitz boundary conditions. Both the bound and free electron wave functions are calculated from an atomic Dirac-Hartree-Fock-Slater self consistent potential. These internal conversion coefficients are compared with those obtained from the usual free atom boundary conditions.

International Nuclear Information System (INIS)

The projector augmented-wave (PAW) method was developed by Bloechl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his open-quotes soft pseudopotentialclose quotes formalism and in earlier work by Bloechl in his open-quotes generalized separable potentials,close quotes and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and ...

Science.gov (United States)

In a relativistic density-functional theory the importance of the transverse photon contribution to the exchange potential in the high-density regime is pointed out. A neutral atom /sup 92/U is studied and its orbital energies calculated in the present scheme are compared with previous calculations based on relativistic Hartree, Dirac-Slater, and Dirac-Fock schemes and with experimental values from (electron spectroscopy for chemical analysis) ESCA studies. The present scheme is also used to calculate the orbital and total energies of some highly stripped ions of the Li isoelectronic sequence which occur as impurities in controlled thermonuclear plasma. These energies are found to be in close agreement with more involved Dirac-Fock results. Also, the relativistic effects significantly increase in going from C/sup 3 +/ to W/sup 71 +/ because the electronic density reaches values for which relativistic ...

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The task of designing high performance X-ray optical systems requires the development of sophisticated X-ray scattering calculations based on rigorous information about the optics. One of the most insightful approaches to these calculations is based on the power spectral density (PSD) distribution of the surface height. The major problem of measurement of a PSD distribution with an interferometric and/or atomic force microscope arises due to the unknown Modulation Transfer Function (MTF) of the instruments. The MTF characterizes the perturbation of the PSD distribution at higher spatial frequencies. Here, we describe a new method and dedicated test surfaces for calibration of the MTF of a microscope. The method is based on use of a specially designed Binary Pseudo-random (BPR) grating. Comparison of a theoretically calculated PSD spectrum of a BPR grating with a spectrum measured with the grating ...

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Results of an investigation made to develop methods of making iron castings having wall thicknesses as small as 2.5 mm in green sand molds are presented. It was found that thin wall ductile and compacted graphite iron castings can be made and have properties consistent with heavier castings. Green sand molding variables that affect casting dimensions were also identified.

Energy Technology Data Exchange (ETDEWEB)

This case study illustrates how an existing building can be transformed into a sustainable, green facility through teamwork. This multi-purpose building comprises office space, combustion testing facilities, and microwave communications center. The paper discusses internal systems design, indoor air quality, commissioning, economics, operations and maintenance, and monitoring.

International Nuclear Information System (INIS)

We studied the influence of alloying on the structural and electronic properties of the unrelaxed and relaxed Si_1_-_yC_y random alloys by means of ab initio theoretical calculations using two methods: (i) a supercell approach in connection with the plane-wave pseudopotential method; (ii) the full-potential augmented plane-wave plus local orbitals (APW+lo) method. The first method is used to obtain the relaxed atomic structure. The relaxed atomic positions obtained by pseudopotential calculations were used to calculate the band structure via the second method. The local density approximation was used for the exchange and correlation energy density functional. We investigated the lattice parameters and band gap energies. We found that a quite smaller gap appears in the neighborhood of y=0.03125 concentration of C atoms. The band gap shows a large anomalous bowing and is strongly composition dependent. ...

International Nuclear Information System (INIS)

The band structure (BS) of crystalline Bi_2Se_2Te both pure as well as deposited on Si or SiO_2 (substrates) was calculated for the first time. The calculation approach consists of an orthogonalization of the plane wave basis set with respect to the core-like orbitals and the application of the Perdew-Alder exchange-correlation scheme. In addition, a virtual crystal approach was applied. Experimental ellipsometric spectra were used as a criterion of the advantages of the different calculation techniques. The results of traditional one-electron methods of BS calculations, using norm-conserving pseudo-potential (NCPP), and full linear augmented plane wave (FLAPW), were compared with the experimental data. Better agreement with experiment is achieved when the NCPP wave functions are orthogonalized to the 4dBi core-like states. Concerning the LMTO and the FLAPW all-electron methods, ...

Energy Technology Data Exchange (ETDEWEB)

Pre-waste-emplacement groundwater travel time is one indicator of the isolation capability of the geologic system surrounding a repository. Two distinct modeling approaches exist for prediction of groundwater flow paths and travel times from the repository location to the designated accessible environment boundary. These two approaches are: (1) the deterministic approach which calculates a single value prediction of groundwater travel time based on average values for input parameters and (2) the stochastic approach which yields a distribution of possible groundwater travel times as a function of the nature and magnitude of uncertainties in the model inputs. The purposes of this report are to (1) document the theoretical (i.e., mathematical) basis used to calculate groundwater pathlines and travel times in a basalt system, (2) outline limitations and ranges of applicability of the deterministic modeling approach, and (3) ...

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Low resolution visual polarimetric photographic imagery of the Galveston Bay oil spill from a tanker accident on July 28, 1990 was obtained and analyzed. The low resolution imagery (30 to 100 meters) was obtained concurrently with high resolution (1 meter), and is representative of what would be seen by a polarimetric satellite. Orthogonal red-green-blue (RGB) polarimetric images obtained with color photography were digitized by KODALUX on to a CD ROM. These polarimetric images were then used to calculate the percent polarization. The positive and negative percent polarized radiation scattered by each of the sea surface waves is seen individually in high resolution imagery. (Percent polarization is defined as positive when the dominant radiation is perpendicular to the plane of incidence and negative when it is parallel). The analysis of low resolution polarimetry is approached in a different manner than high resolution; in high resolution, ...

Energy Technology Data Exchange (ETDEWEB)

Investigations and studies are conducted seeking for a CO2 fixation method improved by utilizing the photosynthesizing function of higher vegetation. Details of higher vegetation genes are being disclosed thanks to the rapid progress of studies making use of molecular biological techniques, and the application of the genetic mechanism to scientific and technological fields is becoming increasingly feasible. In particular, the role of the CO2 fixation enzyme RuBisCO has been elucidated almost completely. It has been learned that, in terms of photosynthesizing capability, the C{sub 4} plants (corn etc.) are 2-3 times higher than the C{sub 3} plants (rice, wheat, etc.), and 5-10 times higher than the CAM plants (cactuses etc.). Studies are also under way about the rice genome so that a photosynthesizing capability so high as that of the C{sub 4} plants may be endowed the rice plant. The metabolism and control of useful substances produced in the CO2 fixation process ...

International Nuclear Information System (INIS)

Biodegradable and green plastics are the new tendency in the world. The effect of the electron beam irradiation in aromatic aliphatic copolyester and the blend with corn starch films (Ecoflex"R and Ecobras"R) were studied by tensile strength at break, elongation at break, Scanning Electronic Microscopy (SEM), Fourier Transform Infrared Spectroscopy (FT-IR), Differential Scanning Calorimetry (DSC), crosslinking degree and biodegradability. The measurements in both, the machine direction and the transverse direction were made for mechanical tests. It was found that, the electron irradiation caused an increase in the strength at break of the blend with corn starch film, when doses of up to 10 kGy were applied. A significant decrease of the elongation at break of the blend with corn starch was observed at doses of 10 kGy and 40 kGy. It was not found important change in tensile properties for aromatic aliphatic copolyester. Structural changes of the samples ...

Science.gov (United States)

The R&D in satellite communications in Korea has been driven mainly by KCC (Korea Communications Commission) but in a small scale compared to Korea space development program organized by MEST (Ministry of Education, Science and Technology). Public and civilian satcom sector R&D has been led mainly by ETRI with small/medium companies contrary to rare investment in private sector while military sector R&D has been orchestrated by ADD with defense industry. By the COMS (Communication, Ocean and Meteorological Satellite) experimental Ka-band payload, Korea pursues a space qualification of own technology for national infrastructure evolution as well as industrialization of space R&D results. Once COMS launched and space qualified in 2009, subsequent application experiments and new technology R&D like UHDTV will entail service and industry promotion. The payload technology is expected for the next Korean commercial satellites or for new OBP satellites. The COMS ground ...

Science.gov (United States)

The sequencing and detailed comparative functional analysis of genomes of a number of select botanical models open new doors into comparative genomics among the angiosperms, with potential benefits for improvement of many orphan crops that feed large populations. In this study, a set of simple sequence repeat (SSR) markers was developed by mining the expressed sequence tag (EST) database of sorghum. Among the SSR-containing sequences, only those sharing considerable homology with rice genomic sequences across the lengths of the 12 rice chromosomes were selected. Thus, 600 SSR-containing sorghum EST sequences (50 homologous sequences on each of the 12 rice chromosomes) were selected, with the intention of providing coverage for corresponding homologous regions of the sorghum genome. Primer pairs were designed and polymorphism detection ability was assessed using parental pairs of two existing sorghum mapping populations. About 28% of these new markers detected ...

International Nuclear Information System (INIS)

The ecological effects of acid mine drainage were investigated during the summer of 1993 on St. Kevin Gulch, a headwater stream near Leadville, Colorado. The stream currently receives acidic water from an abandoned mine. The pH downstream of the mine is between 3.5 and 4.5, and several metals exceed concentrations toxic to aquatic organisms. Zinc is present at especially high concentrations (1 to 10 mg/L) Furthermore, the stream bottom is covered with a thick layer of iron hydroxide precipitates. Effects on stream biota have been dramatic. Aquatic flora in the affected reach is limited to a green filamentous alga, Ulothrix subtilissima. Macroinvertebrate densities are significantly lower in the affected reach (mean = 99 indiv/m"2; SD = 88 indiv/M"2) compared to an upstream (pristine) reference reach (mean = 1,735 indiv/m"2; SD = 652 indiv/M"2). Functional processes were also studied in the stream. Net primary production (NPP) was measured ...

British Library Electronic Table of Contents (United Kingdom)

The aim of this study was to evaluate the differences in accuracy of dose calculation between 3 commonly used algorithms, the Pencil Beam algorithm (PB), the Anisotropic Analytical Algorithm (AAA), and the Collapsed Cone Convolution Superposition (CCCS) for intensity-modulated radiation therapy (IMRT). The 2D dose distributions obtained with the 3 algorithms were compared on each CT slice pixel by pixel, using the MATLAB code (The MathWorks, Natick, MA) and the agreement was assessed with the gamma function. The effect of the differences on dose-volume histograms (DVHs), tumor control, and normal tissue complication probability (TCP and NTCP) were also evaluated, and its significance was quantified by using a nonparametric test. In general PB generates regions of over-dosage both in the l...

International Nuclear Information System (INIS)

Recently, molecular clusters are the subject of several experimental and computational studies by means of their bonding structures. We studied, first time, small difluorine monoxide clusters such as dimer (linear, cyclic, bifurcated), trimer and tetramer structures using B3LYP variant of density functional theory with cc-pVDZ basis set. On the basis of the optimized geometry, various energy properties such as binding energy, molecular orbital energies, two and three body interaction energies have been calculated. Additionally dipole moment, polarizability, anisotropic polarizability and hyper polarizability have been calculated and compared with monomer structure.

International Nuclear Information System (INIS)

A self-consistent pseudopotential method together with a mixed-basis set of plane waves and Gaussian orbitals are used to determine the electronic structure of the (001) surface of molybdenum. The pseudopotential is derived from a self-consistent calculation of the atomic levels and wave functions, and is tested for bulk molybdenum. The resulting bulk band structure and density of states are compared with existing augmented-plane-wave APW calculations. The same potential is applied to investigate the electronic structure of an uncontracted Mo (001) surface. A complete analysis of the surface states is given in terms of their distribution in the two-dimensional surface Brillouin zone, charge-density distribution, and the local density of states. The results are in very good agreement with recent photoemission measurements.

International Nuclear Information System (INIS)

The electronic structure and optical properties in tetragonal ceramics PbTiO_3, are studied by using full-potential linearized augmented plane wave method in density functional theory with the generalized gradient approximation by WIEN2K package. The theoretical calculated optical properties and energy loss spectrum yield a static refractive index of 2.59 and a plasmon energy of 22.7eV for the tetragonal phase. The effective electron number at low energy saturates near 22-23eV with the value of 50 for the effective electron number. The results show a indirect band gap of 2.2eV at the I' point in the Brillouin zone. The :calculated band structure and density of states of PbTiO_3 agree with previous experimental and theoretical results.

Energy Technology Data Exchange (ETDEWEB)

The strongly localized one-electron (D{sup 0}) and two-electron (D{sup -}) donor states are considered with the lattice deformation around the donor center taken into account. For GaAs, donor energy levels have been calculated as functions of the hydrostatic pressure. The calculated energy positions and pressure coefficients agree with the experimental data. It is shown that the interaction with phonons reduces the probability of radiative transitions between the states of different localization and leads to the metastability of shallow-level donor states with respect to the D{sup -} state in GaAs and both the states (D{sup 0} and D{sup -}) in CdF{sub 2}. (author) 7 refs, 1 fig

British Library Electronic Table of Contents (United Kingdom)

We report the first band structure calculations of the quasi-one-dimensional [MnTPP][TCNE] compounds (TPP?=?meso-tetraphenylporphyrinato, TCNE?=?tetracyanoethylene), based on Density Functional Theory (DFT) methods, in order to interpret the magnetic ordering in these prototypic systems. We compare and contrast the results of broken-symmetry DFT calculations for extended systems, with periodic boundary conditions, and for finite systems, magnetic dimers modeling the actual molecular magnets. By varying systematically the main angles, we are able to determine the geometry dependence of the exchange interaction. Structure?properties correlations in these charge-transfer salts reveal the determinant role of the Mn-(N?C)TCNE bond angle on the strength of the ferrimagnetic coupling between the ...

British Library Electronic Table of Contents (United Kingdom)

Agricultural sustainability is a vital parameter to be ascertained locally and globally if food security is to be achieved and maintained. Agricultural sustainability is the combined product of social, economic and ecological sustainability. It is also a function of temporal and spatial variations, a fact which indicates that area-specific sustainability indices need to be designed. We present here an Agricultural Sustainability Index (ASI) for rural eastern India and use it to calculate the ASI for 150 farms for three decades over a 60-year period, viz., 1950?1960, 1980?1990 and 2000?2010 for a representative Indian village of Gangapur (25?83?N, 85?65?E). The ASI was calculated using 30 variables, 10 each of social, economic and ecological sustainability. An extensive questionnaire-based ...

CERN Document Server

Using data from atmospheric neutrino mixing, and a simple functional form for mixing angles, the absolute values of three neutrino masses are calculated: $m_3\\cong 5.37\\times 10^{-2} eV$, $m_2\\cong 1.94\\times 10^{-2} eV$, $m_1\\cong 1.46\\times 10^{-2} eV$. The quantities relevant for solar neutrino mixing are calculated: $(m_2^2-m_1^2) \\cong 1.63\\times 10^{-4} eV^2$, with non-maximal mixing $\\tan^2\\theta_\\sol \\cong 0.56$. The analysis gives a suggestion of a dynamical origin for the empirical, large CP-violating phase associated with an intrinsically, very small mixing angle in the quark sector.

International Nuclear Information System (INIS)

The experimental has been performed with a view to studying complete and incomplete fusion in "1"4N + "1"6"3D_y system below 7 MeV/nucleon. The excitation functions for several reactions have been measured using the activation technique and compared with the theoretical predictions based on statistical models. The codes ALICE-91 and CASCADE used earlier for the analysis of excitation functions in case of "1"2C + "1"6"5H_0 system have been used here also with the same set of input parameters. It has been observed that the theoretical calculations do not match with the experimental excitation functions well but the overall shape of the excitation function is reproduced satisfactorily. The composite nucleus ("1"7"7T_a) formed in this ("1"4N + "1"6"3D_y) case is the same as the one formed in "1"2C + "1"6"5H_0 system studied earlier. Measured excitation functions for ...

British Library Electronic Table of Contents (United Kingdom)

A novel difunctional acylhydrazone has been synthesized by the reaction of 5-methylisoxazole-4-carboyl hydrazine with benzaldehyde and characterized by X-ray crystallography and spectroscopy. The obtained results demonstrate the crystal belongs to triclinic, space group Formula Not Shown . Moreover, the spectroscopic properties were evaluated through density functional theory (DFT) and time-dependent density functional theory (TD DFT) calculations. The results reveal that UV-Vis absorption peaks at 194, 217.5 and 290.5nm are mainly attributed to (p, p)p*, partly (p, p)p* and partly pp*, and predominantly pp*, respectively, with intraligand charge-transfer transition (ILCT) character. The fluorescence emission peak at 485.96nm should be assigned to ILCT. In addition, the results of antibact...

Energy Technology Data Exchange (ETDEWEB)

Resonant inelastic x-ray scattering (RIXS) with soft x-rays is uniquely suited to study the elec-tronic structure of a variety of materials, but is currently limited by low (fluorescence yield) count rates. This limitation is overcome with a new high-transmission spectrometer that allows to measure soft x-ray RIXS"maps." The S L2,3 RIXS map of CdS is discussed and compared with density functional calculations. The map allows the extraction of decay channel-specific"absorp-tion spectra," giving detailed insight into the wave functions of occupied and unoccupied elec-tronic states.

CERN Document Server

We consider various modifications of the Weyl-Moyal star-product, in order to obtain a finite range of nonlocality. The basic requirements are to preserve the commutation relations of the coordinates as well as the associativity of the new product. We show that a modification of the differential representation of the Weyl-Moyal star-product by an exponential function of derivatives will not lead to a finite range of nonlocality. We also modify the integral kernel of the star-product introducing a Gaussian damping, but find a nonassociative product which remains infinitely nonlocal. We are therefore led to propose that the Weyl-Moyal product should be modified by a cutoff like function, in order to remove the infinite nonlocality of the product. We provide such a product, but it appears that one has to abandon the possibility of analytic calculation with the new product.

Energy Technology Data Exchange (ETDEWEB)

Incomplete convergence in numerical simulation such as computational physics simulations and/or Monte Carlo simulations can enter into the calculation of the objective function in an optimization problem, producing noise, bias, and topo- graphical inaccuracy in the objective function. These affect accuracy and convergence rate in the optimization problem. This paper is concerned with global searching of a diverse parameter space, graduating to accelerated local convergence to a (hopefully) global optimum, in a framework that acknowledges convergence uncertainty and manages model resolu- tion to efficiently reduce uncertainty in the final optimum. In its own right, the global-to-local optimization engine employed here (devised for noise tolerance) performs better than other classical and contemporary optimization approaches tried individually and in combination on the "industrial" test problem to be presented.

Energy Technology Data Exchange (ETDEWEB)

A new stem taper function was established for individual trees of two poplar hybrid clones grown on a short-rotation coppice. The model could be easily fitted and required three parameters to be estimated. It can be used to estimate both diameter at a given height and height for a given top diameter. Two of the three parameters controlled the conical and the neiloid parts of the stem. Significant differences in these parameters were observed between the two clones even if no differences were observed for diameter at breast height or total height of the stem. The model could not be integrated to calculate volumes (total volume, merchantable volume), which were estimated by numerical integration. However, use of this new model allows the optimal length of billets to be determined and thus maximizes the merchantable biomass of poplar in short-rotation coppice by minimizing the biomass of residues.

International Nuclear Information System (INIS)

Using the linearized augmented-plane-wave (LAPW) -calculated electron and positron charge densities for YBa_2Cu_3O_7, the Brillouin-zone-reduced electron-positron momentum density is computed and the zone-reduced two-dimensional angular correlation of annihilation radiation (2D ACAR) spectrum is produced. The calculations show that the relative weights of the Fermi-surface discontinuities are substantially altered due to the positron preferentially sampling the Cu-O chain region. In addition, the reduced 2D ACAR spectrum contains large k-dependent wave-function effects. The theoretical zone-reduced 2D ACAR spectrum is compared to the several existing experimental spectra. It is concluded that, at present, positron-annihilation experiments do not provide consistent and clear evidence for the existence and shapes of Fermi surfaces in YBa_2Cu_3O_7.

Energy Technology Data Exchange (ETDEWEB)

In this article we derive longitudinal impedance and wake function for an undulator setup with arbitrary undulator parameter, taking into account a finite transverse size of the electron bunch. Earlier studies considered a line density-distribution of electrons instead. We focus our attention on the long-wavelength asymptote (compared with resonance wavelength), at large distance of the electron bunch from the undulator entrance compared to the overtaking length, and for large vacuumchamber size compared to the typical transverse size of the field. These restrictions define a parameter region of interest for practical applications. We calculate a closed expression for impedance and wake function that may be evaluated numerically in the most general case. Such expression allows us to derive an analytical solution for a Gaussian transverse and longitudinal bunch shape. Finally, we study the feasibility of current-enhanced ...

International Nuclear Information System (INIS)

There is an increasing interest in using radioisotopes of rare earth elements for internal radiotherapy and for imaging in nuclear medicine. "1"7"7Lu is one of the promising radionuclides. This article reports on the first measurements of the excitation function for the production of "1"7"7Lu with proton-beam energies up to 17 MeV on natural hafnium targets. The experimental cross sections for the reaction "n"a"tHf(p,x)"1"7"7Lu were obtained by the activation of a stacked-foil target and subsequent gamma spectrometry. Theoretical cross sections were calculated up to 35 MeV with the EMPIRE nuclear reaction model code. The measured and calculated cross sections were used for deriving the thick-target yields and for estimating the production of other nuclides than "1"7"7Lu. Measured production cross sections of "1"7"5","1"7"6","1"7"7","1"7"8Ta on the same target are also presented.

Energy Technology Data Exchange (ETDEWEB)

The Carter Administration has set a synfuels goal of 1.5 million bopd by the year 1990, with shale oil to furnish 400,000 bpd. Presumably most, if not all, of the shale oil production will be from the Eocene Green River formation that underlies large areas of northwest Colorado, northeast Utah, and southwest Wyoming. A major part of the oil shale resources of the Green River formation occurs in the Piceance Creek basin of Colorado. Where is the available resource base, and what is the possible interest of industry in developing the Green River oil shales. Project readiness in the Piceance Creek basin is reviewed, and projected production is estimated. International potential for development of oil shale reserves also is discussed.

British Library Electronic Table of Contents (United Kingdom)

ObjectivesTo assess the influence of epigallocatechin-3-gallate (EGCG) on the efficacy of ionizing radiation on prostate cancer cells because of the increased use of dietary interventions, especially by patients with prostate cancer. Radiotherapy is used to treat localized prostate cancer. Some people consume green tea (EGCG) as a chemopreventive agent against prostate cancer. Green tea can act as an antioxidant and induce superoxide dismutase enzymes, which could scavenge the free oxygen radicals generated by radiotherapy. MethodsProstate cancer cell line DU145 cells were treated with EGCG or radiotherapy, or both. Cell death was assessed using trypan blue cell counting, and apoptosis was confirmed by assessing poly (adenosine phosphate ribose) polymerase cleavage. The antioxidant potenti...

British Library Electronic Table of Contents (United Kingdom)

Due to shortage of fresh water resources, the vegetation of the eastern region of the United Arab Emirates (UAE) has experienced a series of declines resulting from salinization of groundwater, which is the major source of irrigation. To assess these changes, field measurements combined with Thematic Mapper (TM) and Enhanced Thematic Mapper Plus (ETM+) based Soil Adjusted Vegetation Index (SAVI) were analysed. TM and ETM+ images from two dates, 1987 and 2000 were acquired to enable the computation of the greenness anomalies for three sites in the eastern region, Fujairah, Kalba and Hatta. The results show an overall increase in agricultural area, associated with a severe decrease in vegetation greenness and health conditions, particularly in the Kalba study area. The SAVI values decreased ...

British Library Electronic Table of Contents (United Kingdom)

Solution and dilution enthalpies of aqueous solutions of potassium diclofenac salt (K_DC) were measured by an isoperibolic calorimeter at 298.15 and 318.5?K. Heat capacities of the solutions with concentrations 0.002?0.09?mol?kg?1 were obtained at the temperature interval of 288.15?318.15?K using a scanning adiabatic microcalorimeter. The virial coefficients were derived from Pitzer?s model, and the excess thermodynamic functions of both the solvent and the solute of the solution were calculated. The concentration and temperature dependencies of thermodynamic characteristics of the solution were analyzed and discussed.

International Nuclear Information System (INIS)

The excess energy of several III-V and II-VI strained-layer semiconductor superlattices (AC)_p(BC)_p is studied as a function of the repeat period p and orientation G=[001], [110], [111], and [201], using first-principles calculations. We discover a number of universal features, including the predicted instability for nearly all p's and G's with respect to bulk disproportionation, the identification of chalcopyrite as a metastable ordered structure, and the stability of all thin epitaxial [110] and [201] and most common-anion [001] superlattices relative to coherent phase separation.

International Nuclear Information System (INIS)

Energy deposition process by relativistic fast electrons produced by ultra-intense laser pulses is discussed. The process is calculated with a two dimensional Fokker-Planck simulation code including binary and collective collisions coupled with electromagnetic field. We focused on Velocity Distribution Function (VDF) dependence in the simulation. The results show that the spread angle of the fast electrons distribution affects energy deposition area and deposited energy is concentrated in the vicinity of the propagation axis of the fast electrons. It may be also suggested that self-pinch effect of a fast electron beam causes large deposition energy. (author)

International Nuclear Information System (INIS)

National Nuclear Safety Department is authorized by Infra (Iranian Nuclear Regulatory Authority) for issuing rules and regulation and conducting the licensing and supervisory process for nuclear facilities. The main responsibilities of the NNSD are conducted via five main division are, nuclear codes and standards, Nuclear Safety assessment, Authorization, Inspection and Enforcement and Technical Support. In this paper, the functions and responsibilities of TSD in enhancing nuclear safety are described. Examples of main tasks to support the Nuclear Safety assessment division regarding to technical calculations and research of safety issues in licensing documents are provided. (author)

Energy Technology Data Exchange (ETDEWEB)

This report discusses the following topics: impedance and bunch lengthening; single bunch stability in the ESRF; a longitudinal mode-coupling instability model for bunch lengthening; high-frequency behavior of longitudinal coupling impedance; beam-induced energy spreads at beam-pipe transitions; on the calculation of wake functions using MAFIA-T3 code; preliminary measurements of the bunch length and the impedance of LEP; measurements and simulations of collective effects in the CERN SPS; bunch lengthening in the SLC damping rings; and status of impedance measurements for the spring-8 storage ring.

Energy Technology Data Exchange (ETDEWEB)

The isotopic enrichment of copper ions in a positive column Cu-Nu discharge using optogalvanic excitation is analyzed with a rate equation model With excitation at 510.6 nm, the fraction of the ions belonging to the 63-amu isotope of copper is enriched relative to the neutral abundance. Enrichment as large as 10% is calculated when the initial abundance of the neutral isotope is small (< or =0.1) and the discharge current density is large (> or =75 mA/cm/sup 2/). The degree of enrichment is examined as a function of the initial abundance, discharge current, the rate of charge exchange, and the diameter of the discharge tube.

Energy Technology Data Exchange (ETDEWEB)

We consider propagation of relativistic heavy nuclei injected by a young pulsar into the radiation field of a massive companion. If the binary system (BS) is compact enough, then the nuclei suffer multiple photodisintegrations in collisions with thermal photons coming from the massive star (MS). Due to the propagation effects of charged particles in the magnetic field of the MS some hadrons can impinge onto the MS surface at large angles. We calculate the fluxes of produced neutrinos as a function of the viewing angle measured from the plane of the BS. It is found that significant fluxes of neutrinos should be also expected in the case of non-eclipsing BSs.

CERN Document Server

First measurements of inclusive Z production cross sections in muon and electron decay channels at 7 TeV are presented for proton-proton collisions in the Compact Muon Solenoid (CMS) detector at the Large Hadron Collider (LHC). The comparison of the kinematic quantities as well as the studies of selection efficiencies demonstrate a good agreement between simulated events and current data. The measured inclusive cross section for Z($\\gamma^{*}$) production agrees with NNLO QCD cross section calculations and current parton distribution functions.

International Nuclear Information System (INIS)

Josephson effect heterodyne mixers with external local oscillators are very promising low noise mm-wave receivers for applications such as radio astronomy. Experiments at 36 GHz have shown that both the noise and the conversion efficiency of mixers made using Nb point contacts are in quantitative agreement with values calculated from the resistively shunted junction (RSJ) model. Preliminary measurements at 140 GHz suggest that this agreement extends to higher frequencies. In this paper the theoretical limits to the sensitivity of such receivers are explored as a function of the signal frequency. (Auth.).

International Nuclear Information System (INIS)

The stability constant values of Pa(V) with some complexing ligands (chloride, sulfate and oxalate) are graphically determined using solvent extraction data. The organic phase was at constant composition of HTTA in benzene while the aqueous phase was held at constant hydrogen ion concentration and ionic strength of 3. The curve-fitting method was adopted throughout this investigation, giving the following values. The stability constants obtained are used to calculate the distribution of the different Pa (V) species in the corresponding aqueous phase (expressed in mole fraction) as a function of ligand ion concentration.

Energy Technology Data Exchange (ETDEWEB)

We discuss the inclusive production of D{sup *{+-}} mesons in {gamma}p collisions at DESY HERA, based on a calculation at next-to-leading order in the general-mass variable-flavor-number scheme. In this approach, MS subtraction is applied in such a way that large logarithmic corrections are resummed in universal parton distribution and fragmentation functions and finite mass terms are taken into account. We present detailed numerical results for a comparison with data obtained at HERA and discuss various sources of theoretical uncertainties. (orig.)

International Nuclear Information System (INIS)

The fusion excitation function for the radioactive projectile "8 Li on a "2"0"8 Pb target has been measured at energies near the Coulomb barrier. The results show that in the considered energy interval, the evaporation of four neutrons is the most relevant mechanism. However, at the highest energies used in the experiment, the Sn channel begins to appear. The preliminary experimental cross sections show a good agreement with the predictions of a simple evaporation calculation using the code PACE. (Author) 16 refs., 1 tab., 4 figs.

CERN Document Server

We present results for a complete set of polarization observables for jet production in lepton proton collision, where the final state lepton is not observed. The calculations are carried out in collinear factorization at the level of Born diagrams. For all the observables we also provide numerical estimates for typical kinematics of a potential future Electron Ion Collider. On the basis of this numerical study, the prospects for the transverse single target spin asymmetry are particularly promising. This observable is given by a certain quark-gluon correlation function, which has a direct relation to the transverse momentum dependent Sivers parton distribution.

International Nuclear Information System (INIS)

In a (p,p') study of "8"8Sr at Esub(p) = 201 MeV both a large resonance centered at 9.4 MeV excitation energy and the known 1"+ state at 3.486 MeV are excited. Several discrete states are observed in the resonance. The cross section of the whole resonance is 27% of a simple particle-hole prediction. The strength of the low-lying 1"+ state is only about 15% of that calculated from a wave function including core-polarization contributions, whereas (e,e') scattering finds about 50%. (orig.).

Energy Technology Data Exchange (ETDEWEB)

The freezing of liquid in the form of a granule on a cooled substrate is considered. On the basis of a hypothesis regarding the form of the isotherms in the granule, an analytical solution of the Stefan problem is obtained for two limiting cases: when a/sub d/ >> a/sub s/ and a/sub d/ << a/sub s/, where a/sub s/ and a/sub d/ are the thermal conductivity of the substrate and drop, respectively. The results of calculating the crystallization times of the granules as a function of their dimensions (height and diameter) and the substrate temperature, and also the dynamics of temperature variation at the base of the granule in the course of crystallization, are in good agreement with the experimental data.

Energy Technology Data Exchange (ETDEWEB)

The paper describes an analytical study of two parallel-flowing boundary layers of free and forced convection modes on the facing sides of a vertical thin wall. The two layers are analyzed separately within the framework of boundary layer theory, and coupled by the matching conditions at wall. Numerical data are obtained for a wide range of a dimensionless conjugation parameter {zeta} relating the heat transfer effectiveness of two convection modes. Based on these data, an expression for calculating the conjugate mean Nusselt number as a function of {zeta}-parameter is found by means of a curve-fitting method. (orig.)

British Library Electronic Table of Contents (United Kingdom)

The subband structure and optical properties of a cylindrical quantum well wire under intense non-resonant laser field are investigated by taking into account the correct dressing effect for the confinement potential. The energy levels and wave functions are calculated within the effective mass- approximation using a finite element method. It is found that the absorption coefficient and the saturation intensity are strongly affected by the laser amplitude and frequency as well as by the incident light polarization. As a key result, a large anisotropy in the linear and nonlinear optical absorptions for very intense laser field is predicted. These effects can be useful for the design of polarization sensitive devices.

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 ...

International Nuclear Information System (INIS)

This paper describes a semi-empirical calculation of the air-broadened half-widths and the air pressure-induced frequency shifts for the H_2"1"6O isotopologue. This semi-empirical calculation is based on fits of several recent high-quality measurements and theoretical calculations to the first-order terms in the expansion of the complex Robert-Bonamy (CRB) equations, which yields a second- and first-order polynomial function of the differences in the upper- and lower-state vibrational quantum numbers for the half-width and line shift, respectively. The aim of this work was to obtain a complete set of air-broadened half-widths and air pressure-induced frequency shifts for transitions of H_2"1"6O present in the HITRAN database from microwave to the visible in order to supplement the observed and calculated values. For around 700 sets of rotational quantum numbers ...

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 2p states, while the conduction bands consist mainly of the Pd 4d states and ...

International Nuclear Information System (INIS)

A nuclear power plant engineering (NPP) simulator may include many system functions such as thermal-hydraulic calculation, 3D reactor neutron kinetics model, control and protection system, display and operational human-machine interface, intelligent alarm system, etc. If all those functions are simulated using a single code, the size of the program will cause structural or managerial problems, and the hardware requirement could be tremendous. Thus, any local function errors or changes may affect the whole code, which will make development and maintenance extremely costly. So the nondistributed code is not considered to be flexible and feasible. Currently, distributed and parallel technologies have been applied to develop NPPs engineering simulator for safety analysis, verification of advanced main control room display, operation and intelligent alarm design. The distributed simulation divides a huge ...

International Nuclear Information System (INIS)

The aim of this study was to evaluate the differences in accuracy of dose calculation between 3 commonly used algorithms, the Pencil Beam algorithm (PB), the Anisotropic Analytical Algorithm (AAA), and the Collapsed Cone Convolution Superposition (CCCS) for intensity-modulated radiation therapy (IMRT). The 2D dose distributions obtained with the 3 algorithms were compared on each CT slice pixel by pixel, using the MATLAB code (The MathWorks, Natick, MA) and the agreement was assessed with the ? function. The effect of the differences on dose-volume histograms (DVHs), tumor control, and normal tissue complication probability (TCP and NTCP) were also evaluated, and its significance was quantified by using a nonparametric test. In general PB generates regions of over-dosage both in the lung and in the tumor area. These differences are not always in DVH of the lung, although the Wilcoxon test indicated significant differences in 2 of 4 patients. ...