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)

International Nuclear Information System (INIS)

The energy bands and the nature of the conduction electrons have been studied for three intermetallic compounds of dysprosium. e.g., DyZn, DyCu and DyRh, following the augmented plane wave method. Density of states results are given and have implications for the stability of the structure of the intermetallic compounds of dysprosium. The charge densities and the number of conduction electrons inside and outside the APW spheres in each of these compounds are calculated; it is shown that the character of conduction electrons within the Dy APW sphere is principally of d type for all the compounds. The consequence of the predominance of d electron in the conduction bands on the various physical parameters is discussed. (author).

Energy Technology Data Exchange (ETDEWEB)

Five corrosion probes were received from West Valley Nuclear Services for evaluation in simulated tank 8D-2 3rd-stage sludge wash slurry. The same waste slurry simulated was also used in a series of ongoing corrosion studies assessing the effects of in-tank sludge washing on the integrity of tank 8D-2. Two of the corrosion probes were installed in the coupon corrosion test vessels operating at {approximately}150{degrees}F to compare performance of the probes with that observed by coupon tests conducted in the same vessels. Corrosion rate data calculated from electrical resistance measurements of the corrosion probes were evaluated for this study using two slightly different approaches. One approach uses the total length of exposure of the probe to give a ``time-averaged`` value of the corrosion rate. The other approach uses a shorter period of time (relative to the length of the test) in the calculation of corrosion rate, and is referred to as ...

Energy Technology Data Exchange (ETDEWEB)

The total and state-specific electron-ion recombination rate coefficients are obtained for FeI. The calculations are carried out using a new ab initio method that incorporates both the radiative and the dielectronic recombination processes in an unified and self-consistent manner. The computations employ the close coupling approximation and the R-matrix method from atomic collision theory. A 52 state close coupling eigenfunction expansion dominated by the states of the ground 3d{sup 6}4s and excited 3d{sup 7}, 3d{sup 6}4p, 3d{sup 5}4s{sup 2}, and 3d{sup 5}4s4p configurations of FeII are used in the present calculations. The important electron correlation and radiation damping effects are included via explicit coupling of autoionization and radiative channels. This is the first detailed atomic calculation for the recombination rates for FeI. The present rates are considerably higher ...

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The apex dimensions and length are calculated as a function of current for the ion-emitting jet in liquid-metal ion sources (LMIS). The results agree well with observations. Since the final expressions are analytical, they give more insight into the fundamental mechanisms involved than do numerical calculations. Some implications of the model are discussed concerning focused ion beam (FIB) systems employing LMIS. (author).

UK PubMed Central (United Kingdom)

There has been great interest in understanding the methods by which collagen-based load-bearing tissue is constructed, grown and maintained in vertebrate animals. To date, the responsibility for this...Full Text Available

International Nuclear Information System (INIS)

By the linear augmented plane wave method (APW) the energy zone of silver and technetium structure is calculated. The potential has been determined by means of superposition of atomic charge densities according to slater exchange method. Total and partial state densities have been calculated by the tetrahedron method. The APW-method convergence on the example of silver is studied, the comparison with the calculation results by the APW method and other data is carried out. The APW method high efficiency is pointed out. In dipole approximation the intensity distribution in L"3, M"5 N"3 technetium emission spectra is calculated.

KoreaScience (Korea)

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International Nuclear Information System (INIS)

The applicability of Broyden's second method for accelerating the convergence of self-consistent electronic-structure calculations based on the linearized augmented-plane-wave method is discussed in terms of a W(001) surface calculation. It is found that its use results in a significant improvement in the convergence of the calculation, and based on this it is concluded that its use should increase the size of the systems for which such calculations are feasible.

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).

Energy Technology Data Exchange (ETDEWEB)

This investigation presents scale-up of a detailed heterogeneous geostatistical model to a full field reservoir simulation model, considering both single and two-phase flow properties. The model represents a typical low permeability Danish North Sea chalk reservoir and includes capillary pressure and saturation end-point variations. Two new up-scaling methods has been investigated, all based on fine scale simulation on a cross section of the geomodel. The first methods assumes piston style behaviour and a coupled viscosity is introduced into the basic Darcy`s equations. The second method is a modification of the JBN method traditionally applied in analysing results from core flooding experiments, which emerged as the most successful and therefore also the recommended method. 1. In addition to the up scaling work we review the Equivalent Radius Method for ...

International Nuclear Information System (INIS)

A Monte Carlo method called transient curve fitting method was developed to calculate a eigenvalues by first simulating the existing neutrons and precursors in the system, then calculating the Eigen-distribution of neutron flux and calculating the a eigenvalues using the transient results based on the Eigen-distribution by the code TMCC. The results of this method are tested by calculating Godiva Benchmark problems and they agree well with the benchmark results. Then the reasonable results of Subcritical Facility in Tsinghua University are given by TMCC, and the results are compared with the experimental results measured by Rossi-a method. Even in the deep subcritical cases, the method can give results consistent with experimental results. (authors)

Energy Technology Data Exchange (ETDEWEB)

The implicit curve-fitting method has been used for fast and stable calculations of thermodynamic properties of subcritical refrigerants, and it has to use the saturated liquid or vapor state as the reference state. In order to extend the application range of this method in supercritical region, an isothermal state in the supercritical region is used as the reference state, and the implicit equations for supercritical refrigerants in this state and out of this state are established, respectively. The new calculation method can be used in the entire supercritical region. With the new method, thermodynamic properties of supercritical CO{sub 2} and R410A are predicted and compared with REFPROP 8. It shows that the total mean relative deviations of the fast calculation formulae from REFPROP 8 are less than 1%, while the mean ...

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.

Energy Technology Data Exchange (ETDEWEB)

A method of calculating the neutron source strength in irradiated Fast Flux Test Facility (FFTF), fuel has been developed and is presented in this paper. This method has been used to perform calculations in support of the reactivity monitoring of the FFTF reactor by the modified source multiplication method during refueling operations. 31 refs.

International Nuclear Information System (INIS)

Greenhouse gas emissions from international maritime transport are exempt from liabilities under the Kyoto Protocol. Research into quantifying these emissions is ongoing, and influences policy proposals to reduce emissions. This paper presents a cargo-based analysis of fuel consumption and greenhouse gas emissions from New Zealand's international maritime transport of goods. Maritime transport moves 99.5% (by mass) of New Zealand's internationally traded products. It is estimated that 73% of visiting vessels' activity can be directly attributed to the movement of goods in and out of New Zealand. A cargo-based methodology was used to estimate that the international maritime transport of New Zealand's imports and exports consumed 2.5 million tonnes (Mt; 2.6 billion litres) of fuel during the year 2007, which generated 7.7 Mt of carbon dioxide (CO_2) emissions. Double-counting of emissions would occur if a similar method was applied to all New Zealand's trading ...

International Nuclear Information System (INIS)

Using the method of unitary transformation in combination with chiral effective field theory we derive the pion exchange contributions to the two-nucleon electromagnetic current. A formal definition of the current operator in this scheme and the power counting is presented. We discuss the implications of additional unitary transformations that have to be present to ensure the renormalizability of the one-pion exchange current. Further, we give explicit and compact results for the current in coordinate-space.

Energy Technology Data Exchange (ETDEWEB)

Closed string tachyons have long been somewhat mysterious. We note that there is often a regime in the classical moduli space in which one can systematically compute the effective action for such fields. In this regime, the tachyon is light, and cannot be integrated out. Instead, one must consider the combined dynamics of gravitons, moduli, tachyons and other light fields. We compute the action and find that the quartic term for the tachyon is positive in the field definition where the tachyon has no derivative coupling to the radion. We study the evolution of isotropic, homogeneous configurations and find that typically the system is driven to regions where the calculation is no longer under control. (author)

International Nuclear Information System (INIS)

This handbook breaks down the complex field of nuclear reactor calculations into major steps. Each step presents a detailed analysis of the problems to be solved, the parameters involved, and the elaborate computer programs developed to perform the calculations. This book bridges the gap between nuclear reactor theory and the implementation of that theory, including the problems to be encountered and the level of confidence that should be given to the methods described. Volume III: Control Rods and Burnable Absorber Calculations. Perturbation Theory for Nuclear Reactor Analysis. Thermal Reactors Calculations. Fast Reactor Calculations. Seed-Blanket Reactors. Index.

Energy Technology Data Exchange (ETDEWEB)

Much attention is being paid to electric vehicles from environmental standpoints. One disadvantage of the electric vehicle is that its operative range is short. A means to overcome this difficulty is to use a hybrid battery which consist of a energy battery and a power battery. A method to make it possible to calculate the discharge characteristics of the battery hybrid system taking into account the charging behavior from the energy battery to the power battery is presented. In the proposed method, first the output voltage and the output current of an equivalent battery, which is required for realizing the given operating pattern are calculated. Next, the conduction ratio of the main chopper and the equivalent discharge of electric charge of each battery are calculated. These calculated data are used to calculate the operating range.

Energy Technology Data Exchange (ETDEWEB)

In the framework of the carbon storage two forestry methods are analyzed by the author: the standing capitalization (slowing of the crops) and the spices substitution (slow growing species by fast growing species). The construction of a model taking into account the all stage of the carbon implication (biomass, soil, forest products) offers simulation and quantitative results on these methods. (A.L.B.)

International Nuclear Information System (INIS)

A method for calculation of absorbed dose distributions in three dimensions for 1-20 MeV photons is presented. The method uses convolution/superposition of photon fluence distributions with energy scattering kernels. Results for Co-60 and X-ray beams in homogeneous and inhomogeneous media are compared with measurements. Good agreement is found between calculations and measurements. 8 refs.; 3 figs.

Energy Technology Data Exchange (ETDEWEB)

An algebraic formulation of the electromagnetic field in which various quantization procedures can be described was chosen to discuss perturbation calculations. It is shown that the Feynman rules and the second order calculation of the self-energy of the electron can be developed on the basis of the Fermi method of quantization. The algebraic approach clarifies the problems in defining the vacuum and other states which are associated with calculations in terms of field algebra operators. It is demonstrated that the vacuum state defined on the field algebra by Schwinger leads to incorrect results in the self-energy calculation.

International Nuclear Information System (INIS)

The transport of radon in concrete takes place through the complicated network of interconnected pores that is, at any time, the result of the process of hydration of cement and of moisture distribution and transport. Initially the microstructure of concrete depends on the mix proportions and curing conditions, its time-evolution being conditioned by its surrounding environment. Radon transport will be consequently a function of time, as it is influenced by the changing microstructure (total porosity and its distribution) and by the amount and distribution of the moisture contained in the pore system. A selection of information from the large amount of literature available on concrete is presented in chapter 2. A model that describes the process of hydration, of microstructure development and of moisture transport is presented in chapter 3. The physics of radon diffusion in homogeneous porous materials is outlined in chapter 4. The coupling of the numerical implementation of the ...

Energy Technology Data Exchange (ETDEWEB)

Calculations of refrigerant thermal properties are desired to be very fast and stable in cases of simulation of refrigeration system, etc. The traditional method based on equation of state cannot meet such requirement because of unavoidable iterations in calculation. In this paper, a new calculation method for refrigerant thermal properties is presented. Low order implicit polynomial equations are got by using curve-fitting method at first, and then explicit formulae for calculating refrigerant thermal properties quickly are obtained by getting the analytical solution of these implicit equations. Explicit fast calculation formulae for thermal properties of R22 and R407C, covering the saturated temperature of -60{approx}80 {sup o}C and superheat of 0-65 {sup o}C, are presented as examples. The ...

International Nuclear Information System (INIS)

The electronic structure of octahedral metal atom clusters Me_6 of 3d, 4d, and 5d transition metal atoms (V, Cr; Nb, Mo; Ta, W) has been calculated applying two different quantum-chemical approximation methods (Extended Hueckel (EH) method; SW-Xsub(alpha) method). Equilibrium structures, energy level schemes, Fermi energies and band widths as well as densities of states of clusters are discussed in detail.

Energy Technology Data Exchange (ETDEWEB)

During the last several years, audible noise produced by high voltage transmission lines in corona has emerged as an important design consideration. In this same time frame a number of different methods for calculating audible noise levels have been proposed. The methods currently available, for both ac and dc lines, are described in this paper and are compared through application to practical line geometries for which data from long-term measurements are available.

CERN Document Server

We have performed multicanonical Monte Carlo simulations of C-peptide of ribonuclease A. It is known by CD and NMR experiments that this peptide has high alpha-helix content in aqueous solution and that the side-chain charges of residues Glu-2$^-$ and His-12$^+$ play an important role in the stability of the alpha-helix. In order to confirm these experimental implications, we have used two analogues of the peptide with charged and neutral side chains of Glu-2 and His-12. Two dielectric functions, distance-dependent and constant, are considered to study the effects of solvent contributions. All the simulations were started from random initial conformations. Various thermodynamic quantities such as average helicity as a function of residue number and average distance between two side chains as a function of temperature are calculated. The results are found to be in accord with the implications of CD and NMR experiments. The ...

Science.gov (United States)

This paper reports that, to obtain better simulation results for a Canada deuterium uranium (CANDU) reactor operation, a new simulation method is developed that uses actual detector readings as a correction factor. Detector readings from a CANDU reactor are used to correct the calculated flux distribution during core calculation iterations. A suitable function is found to describe the relationship between the detector flux and the fluxes of mesh points around the detector. The new simulation method is tested by performing numerical calculations for the Wolsung reactor (a CANDU-600). The results show that the new method predicts the core state more accurately with fewer iterations.

International Nuclear Information System (INIS)

In this paper, research on pass schedule of tandem cold mill (TCM) is carried out. According to load (reduction, rolling force, motor power) balance, non-linear equations set with variables of inter-stand thickness is constructed. The pass schedule optimization is carried out by solving the non-linear equations set. As the traditional method, the Newton-Raphson method is used for solving the non-linear equations set. In this paper a new simple method is brought up. On basis of the monotone relations between thickness and load, the inter-stands thickness is adjusted dynamically. The solution of non-linear equations set can be converged by iterative calculation. This method can avoid the derivative calculation used by traditional method. So, this method is simple and calculation speed is high. It is ...

Science.gov (United States)

... N ? M is not forgotten during calculations. The parameter covariance matrix, often referred to as the model covariance matrix, ... ...

CERN Document Server

The main topic of this thesis concerns efficient algorithms for the calculation of determinants of the kind of matrix typically encountered in lattice QCD. In particular an efficient method for calculating the fermion determinant is described. Such a calculation is useful to illustrate the effects of light dynamical (virtual) quarks. The methods employed in this thesis are stochastic methods, based on the Lanczos algorithm, which is used for the solution of large, sparse matrix problems via a partial tridiagonalisation of the matrix. Here an implementation is explored which requires less exhaustive treatment of the matrix than previous Lanczos methods. This technique exploits the analogy between the Lanczos tridiagonalisation algorithm and Gaussian quadrature in order to calculate the fermion determinant. A technique for ...

Energy Technology Data Exchange (ETDEWEB)

An important component of the overall program to validate WIMS-AECL for use with RFSP in the analysis of CANDU-6 reactors for design and safety analysis calculations is the validation of calculations of incremental cross sections used to represent reactivity devices. A method has been developed for the calculation of the three-dimensional neutron flux distribution in and around CANDU reactor fuel channels and reactivity control devices. The methods is based on one- and two dimensional transport calculations with the WIMS-AECL lattice cell code, SPH homogenization, and three-dimensional flux calculations with finite-difference diffusion theory using the MULTICELL code. Simulations of Wolsung 1 Phase-B commissioning measurements and Point Lepreau restart tests have been performed, as a part of the program to validate WIMS-AECL lattice cell ...

Energy Technology Data Exchange (ETDEWEB)

The paper reports extensive analyses of the fractal geometry of cellular dislocation structures observed in Cu deformed in multiple-slip orientation. Several methods presented for the determination of fractal dimensions are shown to give consistent results. Criteria are formulated which allow the distinguishing of fractal from non-fractal patterns, and implications of fractal dislocation patterning for quantitative metallography are discussed in detail. For an interpretation of the findings a theoretical model is outlined according to which dislocation cell formation is associated to a noise-induced structural transition far from equilibrium. This allows relating the observed fractal dimensions to the stochastic properties of deformation by collective dislocation glide.

International Nuclear Information System (INIS)

Calculations have been made to determine the production of "1"8"8W from "1"8"6W in several US fission reactor systems, e.g., Fast Flux Test Facility (FFTF), the High Flux Isotope Reactor (HFIR), and the Advanced Test Reactor (ATR). Important input to these calculations are the cross-section parameters for "1"8"6W, "1"8"7W, and "1"8"8W. Only two values have been measured for "1"8"7W and none for "1"8"8W. Consequently, results from integral measurements play a crucial role in determining the "1"8"7W and "1"8"8W values. This has been studied for irradiations in the FFTF and the Oregon State Univ. (OSU) research reactor. Short irradiation of enriched "1"8"6W in both the FFTF and the OSU reactors have produced #mu#Ci/g quantities of "1"8"8W/"1"8"8Re. Measurements were made of the "1"8"8W gamma ray emission. These results were incorporated with other available data to provide more accurate "1"8"8W calculations in fission reactor ...

Energy Technology Data Exchange (ETDEWEB)

In this paper, we present an iterative filtering method to estimate the background of noisy spectroscopic data. The proposed method avoids the calculation of the average full width at half maximum (FWHM) of the whole spectrum and the peak regions, and it can estimate the background efficiently, especially for spectroscopic data with the Compton continuum.

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 ...

Science.gov (United States)

A numerical method for the calculation of unsteady, inviscid turbomachine flow in the transonic velocity range is described. The calculation of complete stages is possible. If the flow layer geometry is given, the flow field can be determined by independe...

International Nuclear Information System (INIS)

This paper presents a new method for the determination of the energy gap of superconductors. The V/sub max//kT versus #DELTA#/kT curve was calculated from tunneling theory. The maximum voltage in differential conductance V/sub max/ was measured from the electron tunneling spectrum. From V/sub max//kT and the curve, one can easily calculate the energy gap value #DELTA#. This method is simple, and the accuracy almost approaches that of the curve-fitting method.

Energy Technology Data Exchange (ETDEWEB)

The ventilation requirements for decontamination are normally determined with a static calculation method. In some cases, the pollutant emission is intermittent, for example in the car park of an office building, where all the cars enter and leave the place nearly at the same time. Generally, in such a case, the volume of the garage is large, consequently the time constant of the system has a high value. So a static approach would no longer stay accurate and a dynamic evaluation is needed. With the help of some assumptions, calculations remain rather simple and results can be plotted on nomographs or computed on a programmable handheld calculator. The amount of energy saved may appear very large in some cases. A sizing optimization will be required but also remains easy to compute. The paper presents the method of calculation for a single ventilation level and ...

International Nuclear Information System (INIS)

The dynamic response of cylindrical and ring-shaped YBaCuO bulk parts to pulsed magnetic fields is calculated by using small sets of finite elements. Some comparisons with experimental results are provided, and they give confidence in the modelling of the superconducting properties. Transient magnetizations as a function of time and space as well as shapes and absolute values of trapped magnetic flux profiles are presented. The influence of the sample geometry is investigated for different millisecond pulsed magnetization processes. Results are reported for different radial thicknesses and heights, different pulse durations, peak magnetic fields and pulse sequences with and without stepwise cooling. Comparisons concerning the achievable trapped magnetic field and flux are made, and implications for the use of high-temperature superconductor bulk parts as cryo-permanent magnets in potential applications like electric machinery are discussed.

Energy Technology Data Exchange (ETDEWEB)

The spectrum of antiprotons from dark matter annihilation are calculated using the Lund Monte Carlo program, and simple analytic expressions for the spectrum and low-energy antiproton/proton ratio are derived. Comparing the results with recent upper limits on low energy antiprotons, it is concluded that the reported 4-13 GeV antiproton flux cannot be accounted for by dark matter annihilation. The new upper limits do not provide useful constraints on dark matter particles. They restrict the annihilation rate and imply that annihilation gamma ray and e(+) fluxes would be far below the fluxes produced by cosmic-ray collisions. It may be possible to look for a dark matter halo annihilation signal at antiprotons energies below 0.5 GeV, where the flux from cosmic-ray collisions is expected to be negligible. 32 references.

Energy Technology Data Exchange (ETDEWEB)

A new method for analysis and design of smoothing reactances utilising two-dimensional planar models is presented in this paper. Inductance and magnetic flux density are calculated, and their results compared with those measured experimentally. The results obtained are good if compared with those measured once the machine have been built. Moreover, the method herein developed is applied to the calculation of air gap lengths in terms of the desired current and inductance. The kind of reactances studied presents windings in both limbs and air gaps in the four corners (joint of limbs and yokes). The main contribution of this paper is the presentation of a method of industrial application, to be easily developed, with a very important reduction in the time of machine calculation (due to the decrease in the number of nodes and elements compared with the ...

International Nuclear Information System (INIS)

We calculated the energies of asymmetric nuclear matter at zero and finite temperatures with the cluster variational method. At zero temperature, the expectation value of the two-body Hamiltonian composed of the kinetic energies and the AV18 two-body forces is calculated with the Jastrow wave function in the two-body cluster approximation. The obtained two-body energy is in good agreement with the result with the Fermi Hypernetted Chain (FHNC) calculation by Akmal et al. The energy caused by the UIX three-body forces is treated somewhat phenomenologically so that the total energy reproduces the empirical saturation point. Furthermore, the parameters included in the three-body energy are readjusted so that the Thomas-Fermi (TF) calculations with use of the obtained energy of nuclear matter reproduce the gross feature of the experimental data on atomic nuclei. The nuclear species in ...

Energy Technology Data Exchange (ETDEWEB)

This regulatory guide describes methods acceptable to the NRC staff for calculating radon fluxes through earthen covers and for calculating the resulting minimum cover thickness needed to meet NRC and EPA standards. The guide also suggests methods for obtaining the various parameters used in calculating the radon fluxes and earthen cover thicknesses and suggests default values for certain parameters. This regulatory guide is applicable to active uranium tailings sites. The NRC staff is using the methods stated in this guide as a basis for review and concurrence of DOE remedial action plans for inactive sites. The guidance is intended to be used for calculating radon flux attenuation by earthen uranium mill tailings covers. The parameter values and examples presented are limited to earthen cover materials, but the diffusion theory and the ...

Science.gov (United States)

A method is presented for calculating the thermal stability of blast furnace coke over a wide range of sizes, based on a study of the coke behaviour pattern in the blast furnace and the change in its thermo-elastic properties during reheating. Using as an example a Novolipetsk metallurgical plant, the possibility was demonstrated of using the thermal stability index calculated by the proposed method for an unambiguous assessment of the quality of blast furnace coke.

Energy Technology Data Exchange (ETDEWEB)

The Monte Carlo simulation method is applied to calculate the nucleon transfer part of the imaginary optical-model potential in colliding heavy ions. In the process of transfer of nucleons from one nucleus to the other, forward and backward neutrons and protons are treated separately by taking into consideration the effect of the Coulomb forces and the potential energy surfaces (driving forces). The Pauli exclusion principle is also incorporated properly in the calculation.

International Nuclear Information System (INIS)

Developed is a simple method alloing one to determine the k-loop coefficient of #beta# function in gauge theories provided the operator expansion is constructed in (k-1) loop for certain two-point functions. The calculation of the two-loop coefficient of the Gell-Mann-Low function becomes trival - it reduces to a few algebraic operations with expressions which are already known. As an example spinor, scalar and supersymmetric electrodynamics are considered. Although the corresponding results for #beta#"("2") are known in the literature, both the method of the calculations and some points referring to the construction of the operator expansion are novel.

International Nuclear Information System (INIS)

A calculation method of the X-ray radiation dose (energy of gamma- radiation remains in the range of energies where the mechanism of photoelectric absorption is the prevailing one) absorbed in the absorbers of final thickness is suggested. Calculations of resorption of secondary radiation (characteristic fluorescences) in the substance and kinetic energy of photoelectrons caused by this resorption (it would be enough to consider one or two hard series) are presented. Calculation of the spectrum of photoelectron energy yield in TeInSe_2 monocrystal for 0.1-0.5 A range of X-ray radiation is conducted by the developed methods.

Energy Technology Data Exchange (ETDEWEB)

The effects of various approximations used in performing augmented-plane-wave calculations were studied for elements of the fifth and sixth columns of the Periodic Table, namely V, Nb, Ta, Cr, Mo, and W. Two kinds of approximations have been checked: (i) variation of the number of k points used to iterate to self-consistency, and (ii) approximations for the treatment of the core states. In addition a comparison between relativistic and nonrelativistic calculations is made, and an approximate method of calculating the spin-orbit splitting is given.

Science.gov (United States)

The results of a study conducted by Working Group 10 of the AGARD Fluid Dynamics Panel to investigate the limits of boundary layer methods, both the integral and field type formulations, for calculating three-dimensional turbulent separated flow are presented. Test cases used to assess the boundary layer calculations included the DFLVR prolate spheroid at angle of attack and the NASA-Ames Wing C. Comparisons between boundary layer calculations and experimental data are presented for these test cases along with observations, conclusions, and recommendations.

International Nuclear Information System (INIS)

This handbook breaks down the complex field of nuclear reactor calculations into major steps. Each step presents a detailed analysis of the problems to be solved, the parameters involved, and the elaborate computer programs developed to perform the calculations. This book bridges the gap between nuclear reactor theory and the implementation of that theory, including the problems to be encountered and the level of confidence that should be given to the methods described. Volume II: Monte Carlo Calculations for Nuclear Reactors. In-Core Management of Four Reactor Types. In-Core Management in CANDU-PHW Reactors. Reactor Dynamics. The Theory of Neutron Leakage in Reactor Lattices. Index.

International Nuclear Information System (INIS)

Monte Carlo criticality calculations have been performed for over 50 years for reactor physics and criticality safety applications. With today's faster computers, these calculations are being carried out to greater precision (smaller uncertainties) in keff, and detailed distributions of power and reaction rates are being computed routinely. This paper provides a review of the fundamental theory of Monte Carlo criticality calculations, with guidance on practical methods for: (1) assuring convergence of both keff and the source distribution, (2) minimizing the bias in keff and reaction rate distributions, and (3) dealing with the under-prediction bias in uncertainties for keff and reaction rate distributions. (authors)

Energy Technology Data Exchange (ETDEWEB)

Pyrheliometric methods are described (particularly methods for measuring the solar constant), and theoretical and experimental studies in this field are surveyed and systematized. Particular attention is given to the analysis of instruments intended for pyrheliometers used as standards, reference instruments, and solar-constant meters is examined, and consideration is given to methods for determining the thermal-radiation properties of absorbing coatings and methods for calculating the absorption coefficients of cavity receivers.

Energy Technology Data Exchange (ETDEWEB)

Traditionally wafer bumps are made from Pb containing solders. Over 20 years ago IBM recognized that {sup 210}Pb has a decay chain resulting in a 5.4 MeV alpha particle that induces soft errors. A variety of efforts to produce and characterize low alpha Pb ensued. Work at Honeywell over the past several years has shown that low alpha lead activity does not follow the decay signature predicted from {sup 210}Pb secular equilibrium. Data are presented indicating that smelting has a minimal effect on {sup 210}Pb/{sup 210}Po secular equilibrium and that other trace radionuclides are the alpha source. The implications of these data to possible alpha emitter sources in lead free solders are discussed, along with a method developed by Honeywell to remove alpha emitters from lead free solder components.

British Library Electronic Table of Contents (United Kingdom)

PURPOSE.- The study aims to clinically validate the defining characteristics (DCs) of the nursing diagnosis (ND) of Activity Intolerance for patients with ischemic heart disease and refractory angina. METHODS.- Cross-sectional study was used, involving 22 patients with ND of Activity Intolerance. The Fehring method was used to validate the ND. FINDINGS.- Most DCs presented reliability indexes between 0.5 and 0.79. Three DCs presented reliability indexes - 0.8. CONCLUSION.- All DCs were validated, and electrocardiographic changes indicating ischemia, verbal report of fatigue, and abnormal rate response to activity were considered as DC major. IMPLICATIONS FOR NURSING PRACTICE.- This study is relevant in daily nursing practice for guidance in establishing the care plan and describing the ass...

UK PubMed Central (United Kingdom)

The Agency for Toxic Substances and Disease Registry (ATSDR) is a public health agency with responsibility for assessing the public health implications associated with uncontrolled releases of hazardous...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

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 ...

Energy Technology Data Exchange (ETDEWEB)

We study the duality of N=1 gauge theories in the presence of a massless adjoint field. We calculate the superpotential using the factorization method and compare with the result obtained by applying Kutasov duality. The latter result is just the leading term of the former, indicating that Kutasov duality is exact only in the IR limit as claimed in the original literature. We also study various checks for the equivalence of the calculational methods developed recently: factorization methods, diagrammatic expansion, loop equations, integrating fluxes.

Energy Technology Data Exchange (ETDEWEB)

The Porous media approach method was applied to the MULTID component of MARS which was developed by KAERI. This method has been widely used for analysis of large regions containing only fluid and for flows in regions with immersed solids. It can calculate flow distribution more correctly in case of flow area or volume change. Application of this method to the MULTID component in MARS was evaluated and the results were compared with those of CFD code, FLUENT. As a result, the calculated flow distributions of MARS and FLUENT show similar trend, so the effect of porous media in MARS can be applied to the other cases.

International Nuclear Information System (INIS)

Salinisation of freshwater has been identified as a serious environmental issue in Australia and around the world. Protective concentrations (trigger values) for salinity can be used to manage salinity impacts, though require locally relevant salinity tolerance information. 72-h acute salinity tolerance values were determined for 102 macroinvertebrates collected from 11 locations in four biologically distinct freshwater bio-regions in Northeast Australia and compared with sensitivities observed in Southeast Australia. The salinity tolerance of individual taxa was consistent across Northeast Australia and between Northeast and Southeast Australia. However, two distinct communities were identified in Northeast Australia using distributions of the acute tolerance values and a calculated index of salinity sensitivity. Salinity trigger values should therefore be representative of local or regionally relevant communities and may be adequately ...

Energy Technology Data Exchange (ETDEWEB)

Iron undergoes a polymorphic phase transformation from alpha phase (bcc) to the epsilon phase (hcp) when compressed to stresses exceeding 13 CPa. Bccause the epsilon phase is denser than the alpha phase, a single shock wave is unstable and breaks up into an elastic wave, a plastic wave, and a phase transition wave. Examination of this structured wave coupled with various phase transformation models has been used to indirectly examine the transition kinetics. Recently, multimillion atom simulations (molecular dynamics) have been used to examine the shock-induced transition in single crystal iron illustrating an orientation dependence of the transition stress, mechanisms, and kinetics. The objective of the current work was to perform plate impact experiments to examine the shock-response of polycrystalline and single crystal iron with nanosecond resolution for impact stresses spanning the {alpha} - {epsilon} transition. The current data reveal an orientation dependence of the transition ...

Energy Technology Data Exchange (ETDEWEB)

Using electromatic field theory, a new method is developed for calculating alternating current in power cables installed in pipes of carbon steel (magnetic pipes). The technique for evaluating these losses is based on the method of images which replaces complicated distribution of currents in the system with a sequence of thin conductors. The method not only gives a mathematical framework for the solution of alternating current losses, but it also gives the underlying physical picture of effects contributing to these losses. Skin effect, proximity effect and losses due to the pipe are calculated separately. For the first time, the increase of losses in the conductors, when the cables are placed in a magetic pipe, are analyzed mathematically. Good agreement is obtained between the result of calculations and the experimentally determined ac-dc resistance ratios ...

International Nuclear Information System (INIS)

We have performed ab initio calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, ...

Energy Technology Data Exchange (ETDEWEB)

A new microdensitometry method for quantitative assessment of bone mineral content using Fuji computed radiography (FCR) was developed and the results were compared with those obtained by the conventional film-screen method. Using both methods, X-ray pictures of the 2nd metacarpal bone were taken with a reference aluminum step wedge in nine normal subjects and nine parameters representing the width and density of bone marrow and cortex were calculated in middle of the bone shaft. Interobserver reproducibility assessed for three parameters was significantly higher in the FCR method than the conventional one. The value of {Sigma}GS computed by the FCR method, that is equivalent to the net bone density of the transverse section of the shaft, showed higher correlation with the one obtained by computed tomography in comparison with the conventional ...

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. ...

Energy Technology Data Exchange (ETDEWEB)

The electronic structure of small niobium clusters Nb/sub n/ (n = 2, 4, 6, 9) has been calculated applying two different quantum-chemical approximation methods (Extended Hueckel (EH) method; SW-X/sub alpha/ method). It was found that both the methods led to the same results concerning equilibrium structures, energy level schemes, Fermi energies and band widths as well as the densities of states of the clusters. In solving solid state problems of transition metals with the aid of the cluster model a better adaptation of the EH method should be expected by adjusting the EH parameters to the SW-X/sub alpha/ results.

International Nuclear Information System (INIS)

The Monte Carlo method is used to analyse the dose fall-off at the exit surface of a megavoltage photon beam. The convolution/superposition method of dose calculation using Monte-Carlo-generated homogeneous photon kernels is shown to be in error for exit dose calculation. Instead, photon kernels that incorporate modelling of the exit surface were generated, also using Monte Carlo, to analyse the problem, and the calculated dose fall-off using these kernels agrees well with measured data. In addition, the physics underlying the characteristics of the dose fall-off is analysed based on complete Monte Carlo modelling. Practical improvements to the convolution/superposition method are suggested. (Author).

DEFF Research Database (Denmark)

Udgivelsesdato: APR

KoreaScience (Korea)

Full Text Available

Science.gov (United States)

PMID:16049230

Science.gov (United States)

The article explains the method of selecting the optimum energy for correcting the energy selectivity of tomographic projection and the optimum length of the crystals corresponding to it when the dual energy method in computerized tomography is used. Results of numerical calculations for actual materials and count results are presented.

Energy Technology Data Exchange (ETDEWEB)

Subcritical experiments using californium source-driven noise analysis (CSDNA) and Feynman variance-to-mean methods were performed with an alpha-phase plutonium sphere reflected by nickel shells, up to a maximum thickness of 7.62 cm. Both methods provide means of determining the subcritical multiplication of a system containing nuclear material. A benchmark analysis of the experiments was performed for inclusion in the 2010 edition of the International Handbook of Evaluated Criticality Safety Benchmark Experiments. Benchmark models have been developed that represent these subcritical experiments. An analysis of the computed eigenvalues and the uncertainty in the experiment and methods was performed. The eigenvalues computed using the CSDNA method were very close to those calculated using MCNP5; however, computed eigenvalues are used in the analysis of the CSDNA ...

International Nuclear Information System (INIS)

A scalar-relativistic procedure for calculating the valence-electron contribution to the total energy of bulk and thin-film solids has been developed and applied to the fcc and bcc phases of the group-VIB transition elements Cr, Mo, and W. This approach, which is based on the linear augmented-plane-wave method and local-density-functional theory, contains no shape approximations for either the charge density or potential. The formulation adopts a rigid-core approximation and incorporates an exact treatment of the core-charge tails that extend beyond the muffin-tin spheres. The application of this procedure to bcc Cr, Mo, and W yields calculated lattice parameters and bulk moduli that are in good (Cr) to excellent (Mo and W) agreement with experiment. The present calculated properties also agree quite well with the results of previous calculations involving a variety of ...

Energy Technology Data Exchange (ETDEWEB)

With an objective to detect faults estimated to exist along the Shigesumi valley in the Kamioka mine, discussions were given by using electromagnetic survey, which uses the Turam measurement arrangement based on the TEM method, and three-dimensional model calculations. The Turam measurement arrangement, which installs transmission loop fixedly, is used to identify nature and distribution of electrically conductive objects upon noticing abnormal portions in magnetic fields in the measurement data. In the model calculation, the plate model calculation method and the FDTD method were used, and so was the calculation code TEM3DL. The result revealed that strong topographical influence is seen from steep V-shaped valley existing along the traverse line in the measurement data, but an abnormal resistivity band accompanying remarkable distortion in ...

International Nuclear Information System (INIS)

The global effect of activation cross-section uncertainties on calculated radiological quantities is investigated for the first time using a methodology based on Monte Carlo random sampling. The method is applied to the calculation of the uncertainty in the contact dose rate from the gunite shielding of the National Ignition Facility chamber after 30 yr of pulsed irradiation. Some critical cross section contributing significantly to the overall uncertainty are identified. By a reasonable reduction of the uncertainty in those cross sections, the accuracy in the calculated total contact dose rate is greatly improved.

British Library Electronic Table of Contents (United Kingdom)

Purpose - This paper aims to discuss the procedures and methods developed at Washington State University to digitize and make accessible historic moving images. Design/methodology/approach - The paper describes the selection and the use of low-cost technologies to transfer analog film to digital formats. Issues related to the conversion, description, and online hosting of digital films are also addressed. Findings - Though the steps involved in digitizing film are not trivial, the benefits of access both for the public and archives staff outweigh the expense and labor involved. The procedures described in this paper involve low upfront costs and are sustained through cost recovery fees. Research limitations/implications - The focus of this paper is on managing, describing, and providing on...

Energy Technology Data Exchange (ETDEWEB)

Using databases derived from the pattern recognition approach, the paper presents a methodology for utilizing fuzzy models to enhance the quality of decision-making using fuzzy-logic algorithms. Two multi-objective fuzzy-logic control algorithms for controlling power system static/dynamic security are presented and analyzed. The first algorithm is based on the successive inferences of fuzzy implication rules for each individual objective, and the second algorithm is an application of the method of fuzzy linear programming. The paper discusses the properties, advantages and limitations of applying fuzzy decision-making logic in the pattern-recognition approach and concludes by highlighting potential areas for further development. (author)

International Nuclear Information System (INIS)

Cell surface glycosaminoglycans play important roles in cell adhesion and viral entry. Laboratory strains of two alphaviruses, Sindbis and Semliki Forest virus, have been shown to utilize heparan sulfate as an attachment receptor, whereas Ross River virus (RRV) does not significantly interact with it. However, a single amino acid substitution at residue 218 in the RRV E2 glycoprotein adapts the virus to heparan sulfate binding and expands the host range of the virus into chicken embryo fibroblasts. Structures of the RRV mutant, E2 N218R, and its complex with heparin were determined through the use of electron cryo-microscopy and image reconstruction methods. Heparin was found to bind at the distal end of the RRV spikes, in a region of the E2 glycoprotein that has been previously implicated in cell-receptor recognition and antibody binding.

CERN Document Server

The Warm-Hot Intergalactic Medium (WHIM) arises from shock-heated gas collapsing in large-scale filaments and probably harbours a substantial fraction of the baryons in the local Universe. Absorption-line measurements in the ultraviolet (UV) and in the X-ray band currently represent the best method to study the WHIM at low redshifts. We here describe the physical properties of the WHIM and the concepts behind WHIM absorption line measurements of H I and high ions such as O VI, O VII, and O VIII in the far-ultraviolet and X-ray band. We review results of recent WHIM absorption line studies carried out with UV and X-ray satellites such as FUSE, HST, Chandra, and XMM-Newton and discuss their implications for our knowledge of the WHIM.

British Library Electronic Table of Contents (United Kingdom)

Bio-inspired palladium nanoparticles were synthesized by using banana peel extract (BPE), a non-toxic eco-friendly material. Boiled, crushed, acetone precipitated, air-dried peel powder was used to reduce palladium chloride. The palladium nanoparticles were characterized by using UV-Visible spectroscopy, scanning electron microscope-energy dispersive spectra (SEM-EDS) and X-ray diffraction (XRD) analysis. Dynamic light scattering (DLS) studies revealed the average size of nanoparticles to be 50nm. Fourier transform infra red spectroscopy (FTIR) implicated the role of carboxyl, amine and hydroxyl groups in the synthetic process. This paper thus describes a novel green method for the synthesis of palladium nanoparticles.

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.

Energy Technology Data Exchange (ETDEWEB)

The nuclear shapes of transitional Mo isotopes are calculated by means of a model based on the cranking approximation and the Strutinksy method. The recent experimental results of the high-spin spectroscopy and lifetime measurement of [sup 87]Mo are studied in detail and explained by the evolution of the [gamma]-deformation with the quasiparticle configurations. The shape calculations with the modified-harmonic-oscillator potential give a critical neutron number N [>=] 47 for the spherical shape of the Mo isotopes. (orig.)

International Nuclear Information System (INIS)

Analytical expression of the dependence of freezing temperature of electrolyte (CdCl_2, CdSO_4, BeSO_4) aqueous solutions on their composition was found. Three different methods were suggested were suggested for calculation of water activity in multicomponent solution. It was established that sublinear extrapolation of freezing temperature of salt aqueous solutions was possible not up to -5 deg C, but up to -15 deg C, independently of their composition. 6 refs.; 2 figs.

Energy Technology Data Exchange (ETDEWEB)

This document describes a simple and general way to generate House Simulation Protocol (HSP)-consistent internal sensible and latent loads in unoccupied homes. It is newly updated based on recent experience, and provides instructions on how to calculate and set up the operational profiles in unoccupied homes. The document is split into two sections: how to calculate the internal load magnitude and schedule, and then what tools and methods should be used to generate those internal loads to achieve research goals.

British Library Electronic Table of Contents (United Kingdom)

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.

Energy Technology Data Exchange (ETDEWEB)

Conventional methods for calculating electricity losses in pipe-type cable systems rely heavily on data measured in lower-voltage systems in the 1950s. With the new technique developed in this study, engineers can compute power losses more precisely for cables of various configurations and voltage ratings.

International Nuclear Information System (INIS)

3d occupation numbers of the transition elements corresponding to various types of atomic configurations are calculated by means of the linear muffin-tin orbital (LMTO) method. This data is used with the multiconfiguration Dirac-Fock (MCDF) X-ray intensity ratios to estimate the electron populations of the 3d metals in alloys.

International Nuclear Information System (INIS)

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. (orig.).

UK PubMed Central (United Kingdom)

Protein modifications such as phosphorylation are often studied by two-dimensional gel electrophoresis since the perturbation in the protein’s pI value is readily detected by this method....Full Text Available

International Nuclear Information System (INIS)

The local environment of Ca dopants in barium titanate, BaTiO_3, is investigated by Ca K-edge X-ray absorption near-edge structure (XANES) spectroscopy. In conjunction with experiments, first-principles calculations by two methods are systematically made. The projector-augmented wave (PAW) method is used to optimize the local structure and obtain the formation energy. The augmented plane wave plus local orbitals method is adopted to obtain theoretical XANES spectra. A comparison between experimental and theoretical XANES spectra shows that Ca dopants are located at the Ba"2"+ sites forming Ca"2"+. Formation energy calculations of Ca doped BaTiO_3 by the PAW method also give the same results. The Ca atom in BaTiO_3 is off-centering in comparison with the Ba site in BaTiO_3. The off-centering of Ca atom is newly revealed by the combination of XANES spectroscopy ...

British Library Electronic Table of Contents (United Kingdom)

The influence of geometry and operating conditions of the centrifugal compressor stage on the radial gas force is determined on the basis of the theoretical method and calculation program using experimental boundary conditions.

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 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).

Energy Technology Data Exchange (ETDEWEB)

This report is composed of the following two parts and appendix. (I) Improvement of the Method for Evaluating Reactivity Based on Monte Carlo Perturbation Theory: Theoretical formulation in Monte Carlo perturbation method had been checked, and then introduced into a calculation code. There are some cases that the results of the change of eigenvalues becomes positive or negative by changing the estimator, and there is no reasonable difference in the results between the conventional method, which does not consider the change of neutron source distribution caused by a perturbation, and the new method, which consider that change. Thus it is still necessary to check the Monte Carlo perturbation code. (II) Improvement of Nodal Transport Method for 3-D Hexagonal Geometry: We can accurately evaluate hexagonal geometry FBR core by nodal transport ...

International Nuclear Information System (INIS)

The chemical composition and evolution of formation waters associated with gas production in the Palm Valley field, Northern Territory, has important implications for reservoir management, saline water disposal, and gas reserve calculations. Historically, the occurrence of saline formation water in gas fields has been the subject of considerable debate. A better understanding of the origin, chemical evolution and movement of the formation water at Palm Valley has important implications for future reservoir management, disposal of highly saline water and accurate gas reserves estimation. Major and trace element abundance data suggest that a significant component of the highly saline water from Palm Valley has characteristics that may have been derived from a modified evaporated seawater source such as an evaporite horizon. The most dilute waters probably represent condensate and the variation in the chemistry of the ...

International Nuclear Information System (INIS)

Presented here is the calculation results of tidal field of Daya Bay by using pseudospectral method. According to the calculation results about the tidal field and measured value of wind in Daya Bay area, the diffusion of radionuclide from Daya Bay Nuclear Power Plant is simulated by using particle random walk model. The simulation results about the relative concentration distribution of the radionuclides and the trajectory of the distribution centrode are obtained, taking account of tidal current, wind and turbulent current. These results can provide information not only for the reasonable discharge of the radionuclides from Daya Bay Nuclear Power Plant, but also for understanding the potential effect on environment due to the normal operation of Daya Bay Nuclear Power Plant. (authors)

International Nuclear Information System (INIS)

Cluster calculations of the electronic structure and charge distribution in V_3Si have been performed using two different molecular orbital methods: a semiempirical LCAO and the MS X#alpha# model. The results are compared with X-ray emission spectra and band structure calculations. An analysis of the calculated electronic distribution reveals a charge transfer from Si-atoms to V-atoms, the additional charge on a V-atom being 0.6e (LCAO) and 0.4e (MS X#alpha# method). The results are in good agreement with experiment, which indicates that the cluster approach is adequate for the description of charge distributions and spectra characteristics of the A-15 compounds. (author).

CERN Document Server

Using the complex Kohn method, we have calculated variational values of phase shifts and the annihilation parameter, Z_{eff}, for the elastic scattering of positrons by molecular hydrogen. Our results are sensitive to small changes in the accuracy of the wave function representing the target hydrogen molecule. We have developed a systematic approach to demonstrate that, at low positron energies, there are particular forms of the Kohn trial wave function for which the results of variational calculations are not reliable, even when the target wave function accounts for as much as 96.8% of the correlation energy of H_{2}. We find that reliable results can be recovered if our calculations are extended to admit more sophisticated target wave functions accounting for 99.7% of the correlation energy. Remaining discrepancies between theory and experiment are briefly discussed.

International Nuclear Information System (INIS)

The aim of this work was to compare dose calculation algorithm results at orthovoltage energies for a phantom composed of a bone slab in water. The calculation methods investigated were: no correction, ETAR, Batho, convolution/superposition and Monte Carlo. All algorithms calculated depth dose curves in a water phantom within 4% of experiment. However in the bone phantom, differences of over 40% between the No Correction / ETAR / Batho / Convolution and Monte Carlo results in the 1 cm thick bone slab were observed. These differences are predominantly because the algorithms do not account for the differing atomic number of the bone compared to water The increased dose to bone and the tissue adjacent to the bone interface should be considered when treating with orthovoltage photons. Copyright (1998) Australasian Physical and Engineering Sciences in Medicine

Energy Technology Data Exchange (ETDEWEB)

At present, two types of reactors, Pressurized Light Water Reactor(PLWR) and Pressurized Heavy Water Reactor(PHWR), are operating and under construction in Korea. They are much different in design concepts and inherent features from each other so that the calculation methods for Exclusion Area Boundary(EAB) are also different from each other. Thus, the domestic calculation methodology has been applied to PHWR, Wolsung 2, 3 and 4. In this report, the regulatory requirements and methodologies for EAB of Canadian methodology for EAB has been also investigated. It has been examined that the Canadian methodology which has been applied to the calculation of EAB of Wolsung 2, 3 and 4 can be said to be conservative enough compared to physical phenomena. 4 tabs., 3 figs., 22 refs. (Author).

International Nuclear Information System (INIS)

For the Convolution, Superposition and Monte Carlo methods, energy spectrum data is an essential parameter. Especially, by using Monte Carlo method, if the adequate properties of electrons are set, complex energy spectrum data can be calculated by simple input. However, adjustment of the property of electrons incident on the target of linear accelerator is time-consuming procedure. To cover the difference of many accelerators, it is important how we obtain accurate energy spectrum by simple methods. Especially, the total accuracy of dose calculation depends on the agreement of measured and calculated percentage depth dose (PDD) and off-axis ratio (OAR). Thus, a simple method for the determination of the simulation parameters was considered. To reduce the adjustment procedure, we selected values of important three parameters, which were the ...

International Nuclear Information System (INIS)

Energy band diagrams of LaCuOCh (Ch = S, Se and Te) were calculated by a full-potential linearized augmented plane-wave method. The calculations, based on the local density approximation with/without an on-site Coulomb repulsion parameter, were to examine the energy levels of La 4f states. The results of the calculations showed that the on-site correlation parameter is necessary for evaluating the energy levels of La 4f states appropriately. The calculations for LaCuOCh with the on-site correlation parameter revealed that LaCuOS and LaCuOSe have almost the same energy band structure with a direct allowed-type band gap, while LaCuOTe has significantly different conduction band structure that exhibits an indirect-type band gap. This difference in electronic structure between LaCuOCh (Ch = S, Se and Te) is consistent with the observed optical properties of these materials.

International Nuclear Information System (INIS)

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

Science.gov (United States)

The risk of lung cancer associated with diesel exhaust has been calculated from 14 case-control or cohort studies. We evaluated the findings from these studies to determine whether there is sufficient evidence to implicate diesel exhaust as a human lung carcinogen. Four studies found increased risks associated with long-term exposure, although two of the four studies were based on the same cohort of railroad workers. Six studies were inconclusive due to missing information on smoking habits, internal inconsistencies, or inadequate characterization of diesel exposure. Four studies found no statistically significant association. It can be concluded that short-term exposure to diesel engine exhaust (20 years) increases the risk of lung cancer for locomotive engineers, brakemen, and diesel engine mechanics. There is inconsistent evidence on the effects of long-term exposure to diesel exhaust in the trucking industry. There is no evidence for a ...

Energy Technology Data Exchange (ETDEWEB)

Magnetic coupling between two or more metal centers is an important facet of d- and f-block transition metal chemistry due to its implications in chemical bonding. With respect to actinide metals, magnetic coupling between polymetallic actinide centers is less well-known. Of the few documented examples, only one bimetallic uranium(V) complex, [(MeC{sub 5}H{sub 4}){sub 2}U]{sub 2}[{mu}-1,4-N{sub 2}C{sub 6}H{sub 4}] (1), has unequivocally demonstrated antiferromagnetic coupling. This complex employs a {pi}-conjugated 1,4-phenylenedimide ligand system which bridges the two f{sup 1}-metal centers and enables antiferromagentic coupling between unpaired f-e1ectrons residing in a {pi}-symmetry orbital. In this communication, we report the synthesis of a dimeric bis(imido) uranium(V) iodide complex and demonstrate with magnetic susceptibility measurements and density functional theory (DFT) calculations that the f{sup 1}-uranium centers display ...

Energy Technology Data Exchange (ETDEWEB)

Deals with slope stability problems met in the D coalfield of the Tamnava-Iztok surface coal mine where 171 Mt of brown coal have been excavated and 520 Mm{sup 3} of overburden. Six geomechanical methods were used to verify the reliability of slope angels (Hoek, Froehlich, Janbu, Bishop, Reame and Swase) along with the theory of finite elements. All calculations were accomplished by means of computers. It was found that the Ream method (combined Bishop and Fellenius method) provides the most reliable results in determining general slope angles. The Janbu method is mostly suited for locations with complicated geological conditions (multi-layer benches); the Swase method may be considered as most reliable for locations with simple geological conditions and for spoil banks. 5 refs.

Energy Technology Data Exchange (ETDEWEB)

The present authors have previously developed a new method for Probabilistic Fracture Mechanics (PFM), which they call Recursive Distribution (RD) method. The method is based on the construction of the Lebesgue-Stieltjes measure through a deterministic mapping defining a crack growth process. In the present paper, its theoretical background is first discussed, and the Lebesgue decomposition of the measure is given. Then a numerical example of a Light Water Reactor (LWR)`s piping problem is solved by the present method, and the results are compared with those of the Monte Carlo (MC) method. In addition to leakage probability, a variation in stress cycles of the marginal distribution of an aspect ratio of a semi-elliptical surface crack is calculated, which will be used in a study on LBB evaluation.

International Nuclear Information System (INIS)

The National Radiological Protection Board is to carry out a survey of doses received by patients from the diagnostic use of X-rays, beginning in June 1977, and carried out at over 100 National Health Service hospitals. Details are given of the reasons for carrying out the survey and the survey objectives. The survey working methods are discussed, together with methods of calculation of the genetically significant dose. The radiation doses will be measured by a thermoluminescent dosimeter developed specially for the survey. (U.K.).

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.).

Energy Technology Data Exchange (ETDEWEB)

The numerical modelling of gravity changes resulting from the simultaneous effects of mass relocation and rock deformation is described. The method is supported by FEMMA (Finite Element Method for Multipurpose Applications) software, and has been used for modelling expected gravity changes in a large open pit coal mine in Poland. The results are in good agreement with conventional calculations of gravity changes for a simple geometry of relocated mass. 10 refs., 6 figs., 2 tabs.

International Nuclear Information System (INIS)

The Albedo Theory was applied in order to develop an one-group algorithm for coupled neutron-gamma shielding calculations. The configuration analyzed consists of multilayered plane systems, where a incident neutron current generates gamma radiation through neutron-gamma reactions. The results obtained by Albedo Method and ANISN code have shown excellent agreement. (author)

CERN Document Server

We propose a new method to measure the metallicity of Type Ia supernova progenitors using Mn and Cr lines in the X-ray spectra of young supernova remnants. We show that the Mn to Cr mass ratio in Type Ia supernova ejecta is tightly correlated with the initial metallicity of the progenitor, as determined by the neutron excess of the white dwarf material before thermonuclear runaway. We use this correlation, together with the flux of the Cr and Mn Kalpha X-ray lines in the Tycho supernova remnant recently detected by Suzaku (Tamagawa et al. 2008) to derive a metallicity of log(Z) = -1.32 (+0.67,-0.33) for the progenitor of this supernova, which corresponds to log(Z/Zsun)= 0.60 (+0.31,-0.60) according to the latest determination of the solar metallicity by Asplund et al. (2005). The uncertainty in the measurement is large, but metallicities much smaller than the solar value can be confidently discarded. We discuss the implications of this result ...

CERN Document Server

The true nature of the progenitor to GRBs remains elusive; one characteristic that would constrain our understanding of the GRB mechanism considerably is gamma-ray polarimetry measurements of the initial burst flux. We present a method that interprets the prompt GRB flux as it Compton scatters off the Earth's atmosphere, based on detailed modelling of both the Earth's atmosphere and the orbiting detectors. The BATSE mission aboard the \\textit{CGRO} monitored the whole sky in the 20 keV - 1 MeV energy band continuously from April 1991 until June 2000. We present the BATSE Albedo Polarimetry System (BAPS), and show that GRB 930131 and GRB 960924 provide evidence of polarisation in their prompt flux that is consistent with degrees of polarisation of $\\Pi>35$% and $\\Pi>50$% respectively. While the evidence of polarisation is strong, the method is unable to strongly constrain the degree of polarisation beyond a systematics based estimation. ...

Energy Technology Data Exchange (ETDEWEB)

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.)

Energy Technology Data Exchange (ETDEWEB)

The task of designing high performance X-ray optical systemsrequires the development of sophisticated X-ray scattering calculationsbased on rigorous information about the optics. One of the mostinsightful approaches to these calculations is based on the powerspectral density (PSD) distribution of the surface height. The majorproblem of measurement of a PSD distribution with an interferometricand/or atomic force microscope arises due to the unknown ModulationTransfer Function (MTF) of the instruments. The MTF characterizes theperturbation of the PSD distribution at higher spatial frequencies. Here,we describe a new method and dedicated test surfaces for calibration ofthe MTF of a microscope. The method is based on use of a speciallydesigned Binary Pseudo-random (BPR) grating. Comparison of atheoretically calculated PSD spectrum of a BPR grating with a spectrummeasured with the grating provides the ...

UK PubMed Central (United Kingdom)

The mouth is an obvious portal of entry to the body, and oral health reflects and influences general health and well being. Maternal oral health has significant implications for birth outcomes and infant...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

The 7 conference papers in Vol. 9 review the implications of environmental problems and discuss the consequences of pollution abatement measures, especially for the economics of energy conversion. The future developments of pollutant emissions are assessed.

International Nuclear Information System (INIS)

Convolution/superposition (C/S) is regarded as the standard dose calculation method in most modern radiotherapy treatment planning systems. Different implementations of C/S could result in significantly different dose distributions. This paper addresses two major implementation issues associated with collapsed cone C/S: one is how to utilize the tabulated kernels instead of analytical parametrizations and the other is how to deal with voxel size effects. Three methods that utilize the tabulated kernels are presented in this paper. These methods differ in the effective kernels used: the differential kernel (DK), the cumulative kernel (CK) or the cumulative-cumulative kernel (CCK). They result in slightly different computation times but significantly different voxel size effects. Both simulated and real multi-resolution dose calculations are presented. For simulation tests, we use ...

International Nuclear Information System (INIS)

Monte Carlo (MC) dose calculations can be accurate but are also computationally intensive. In contrast, convolution superposition (CS) offers faster and smoother results but by making approximations. We investigated MC denoising techniques, which use available convolution superposition results and new noise filtering methods to guide and accelerate MC calculations. Two main approaches were developed to combine CS information with MC denoising. In the first approach, the denoising result is iteratively updated by adding the denoised residual difference between the result and the MC image. Multi-scale methods were used (wavelets or contourlets) for denoising the residual. The iterations are initialized by the CS data. In the second approach, we used a frequency splitting technique by quadrature filtering to combine low frequency components derived from MC simulations with high frequency components derived ...

Energy Technology Data Exchange (ETDEWEB)

The current-carrying capacity of oil-filled cables is increased by forced cooling, which is accomplished by three methods: direct, surface and internal, depending on the relative positions of the cable and the cooling agent. The surface and indirect methods are the simplest and are sufficiently effective methods of cooling and make it possible to improve the current-carrying capacity of cables already mastered by the USSR's industry. A calculation method is suggested for the proper determination of the permissible load on lines of these sorts. A procedure is presented whereby equations are derived which make it possible to calculate the temperature of elements of the system and by means of an iteration calculation a determination is made of the total heat flow from the cable with which the temperature of the conductor along the line ...

Energy Technology Data Exchange (ETDEWEB)

A method, which estimates the lightning performance of high voltage transmission lines based on the Monte-Carlo simulation technique, is described in this paper. The average number of faults which occur in a transmission line, dividing them in single-phase and three-phase faults, as well as the average grounding resistances of the transmission lines are calculated. The method is applied, on several operating Greek transmission lines, showing good correlation between predicted and field observation results. The proposed method can be used as a useful tool in the design of electric power systems, aiding in the right insulation dimensioning of a transmission line.(author)

International Nuclear Information System (INIS)

The method of syndrome coding for data compression read out from multiwire proportional chambers that has been previously proposed is generalized in case of its application to registration of the coordinates of events detected. The questions of execution of arithmetic and algebraic operations on the Galois field elements and their hardware implementation are considered. The method of computation is presented of a specialized processor for parallel computing the coordinates of three sparks. The estimate of its speed is equal to 185 ns. Data compression, data selection and coordinate calculations are performed without use of memory elements and timing pulses.

International Nuclear Information System (INIS)

The convolution/superposition calculations for radiotherapy dose distributions are traditionally performed by convolving polyenergetic energy deposition kernels with TERMA (total energy released per unit mass) precomputed in each voxel of the irradiated phantom. We propose an alternative method in which the TERMA calculation is replaced by random sampling of photon energy, direction and interaction point. Then, a direction is randomly sampled from the angular distribution of the monoenergetic kernel corresponding to the photon energy. The kernel ray is propagated across the phantom, and energy is deposited in each voxel traversed. An important advantage of the explicit sampling of energy is that spectral changes with depth are automatically accounted for. No spectral or kernel hardening corrections are needed. Furthermore, the continuous sampling of photon direction allows us to model sharp changes in fluence, such as those ...

Energy Technology Data Exchange (ETDEWEB)

The space derivation term of a wave equation is accurately calculated using Fourier transform method, and the wave equation only relating to time derivative in time-space domain is derived. Solving this equation with the aid of central difference method brings the numerical recursion formula for forward modeling or reverse time migration of seismic wave field in the medium in which seismic velocity varies. The key to this method lies in introducing two auxiliary wave fields relating to velocity and spacial frequency of Fourier transform respectively after multi-dimensional Fourier transform respectively after multi-dimensional Fourier transform of space vector is made. Theoretically, this method is suitable to the forward modeling and migration of seismic wave field in complex area where seismic velocity and structure shape vary arbitrarily. Theoretical results proved this ...

Energy Technology Data Exchange (ETDEWEB)

The advent of carbon nanotubes, which are graphite layers convoluted in cylinders several nanometers in diameter and several micrometers in length, as well as the experiments on implanting metal atoms in such tubes open the way to producing nanoconductors and other materials with unique properties. For theorists, the basic challenge is interpreting and predicting the structure and properties of these systems. The linearized augmented-plane-wave method (LAPW) is one of the most accurate methods in the theory of the electronic structure of solids. A generalization of this method for quasi-two-dimensional systems, surface electronic states, and layered crystals is known. The LAPW theory for quasi-unidimensional systems, which exhibit translational symmetry in one direction, has been absent thus far. In this paper, the authors suggest a version of such a theory and use this method to ...

Energy Technology Data Exchange (ETDEWEB)

The meeting featured seven sessions with 18 papers abstracted/indexed therein as follows: keynote address: tailings dams safety - implications for the dam safety community; 1 - design and performance: performance monitoring of dams: are we doing what we should be doing?; tailings dams from the perspective of conventional dam engineering; and design overview of Syncrude's Mildred Lake east toe berm; 2 - design and modelling: use of a 2D model for a dam break study on the ALCAN hydroelectric complex in Quebec; and spillway design implications resulting from changes in rainfall extremes; 3 - risk and dam safety I: closing the gaps in the dam safety guidelines; the reality of life safety consequence classification; and surveillance practices for the next millenium; 4 - risk and dam safety II: quantitative risk-assessment using the capacity-demand analysis; and new guidelines for dam safety classification; 5 - millenium issues: expectations ...

International Nuclear Information System (INIS)

The energy bands and the nature of the conduction electrons have been studied for two intermetallic compounds of dysprosium, i.e, DyZn and DyRh, following the self-consistent augmented-plane-wave (APW) method. The convergence of energy was found to be rapid for DyZn because the shell of 3d"1"0 electrons for Zn lies below the conduction band. The Fermi energies (E/sub F/) have been calculated to be 0.421 and 0.477 Ry for DyZn and DyRh, respectively. The densities and the numbers of conduction electrons inside and outside the APW spheres in each of these compounds are calculated, and it is shown that the character of conduction electrons inside the APW sphere of Dy is predominantly of d type. In order to see the accuracy of these results, self-consistent calculations were done for DyZn for different choices of the exchange potentials, and the calculated number of conduction electrons ...

International Nuclear Information System (INIS)

Due to the increased computer power and advanced algorithms, quantum mechanical calculations based on Density Functional Theory are more and more widely used to solve real materials science problems. In this context large nonlinear generalized eigenvalue problems must be solved repeatedly to calculate the electronic ground state of a solid or molecule. Due to the nonlinear nature of this problem, an iterative solution of the eigenvalue problem can be more efficient provided it does not disturb the convergence of the self-consistent-field problem. The blocked Davidson method is one of the widely used and efficient schemes for that purpose, but its performance depends critically on the preconditioning, i.e. the procedure to improve the search space for an accurate solution. For more diagonally dominated problems, which appear typically for plane wave based pseudopotential calculations, the inverse of the ...

Energy Technology Data Exchange (ETDEWEB)

The calculations of the photodetachment cross section for the C{sup -} negative ion has been performed within the newly-developed many-body theory method, the RPAE interchannel interaction and dynamic relaxation and polarization corrections being included. The 2s{sup 1}2p{sup 4} shape resonance is shifted to a higher photon energy and broadens as compared to the resonance parameters determined earlier within the RPAE, which is consistent with the experimental evidence and the recent R-matrix calculations. (orig.) 18 refs.

International Nuclear Information System (INIS)

The effect of heat transfer is described from heat exchange tubes of a horizontal steam generator on the distribution of primary water to the individual tubes of the tube bundle. It is shown that in a broad interval of mass flow rates and lengths of heat exchange tubes, the simplified method of calcualtion, i.e., calculation of the distribution of primary water into heat exchange tubes neqlecting the changes of physical properties of water along the heat exchange tubes, will yield sufficiently accurate results. (author).

Energy Technology Data Exchange (ETDEWEB)

In reservoir fluid flow, the situation described by an increase in nonwetting phase saturation followed by an increase in wetting phase saturation causes a relative permeability hysteresis effect that is well known. This paper presents a method which allows the calculation of imbibition relative permeability starting at any saturation. The data required are the drainage curve, the historical maximum non wetting saturation, and a minimum of one additional point on some corresponding experimental imbibition curve. In this development, all imbibition curves are shown to be parallel. Also significant is the fact that the residual nonwetting phase saturation can be calculated without a complete experimental specification of the imbibition curve. 5 refs.

International Nuclear Information System (INIS)

The results of theoretical and experimental investigations, describing the effect of ionizing radiation on wood and its main components and methods for production of wood-plastic composites by means of radiation-induced chemical modification are generalized. Domestic and foreign experience in their production is systematized; physico-mechanical characteristics of new material, simulation and calculation of irradiating devices, as well as calculation and experimental study of #gamma#-radiation attenuation both by wood material and by wood of different species are given. Gamma sources ("6"0Co isotope, a hot loop of a nuclear reactor) as well as electron accelerators are considered as ionizing radiation sources.

Energy Technology Data Exchange (ETDEWEB)

We decided to investigate first the interaction of hydrogen with the 4d transition-metal series, with the first element being hcp Y. Because of the recent development of soft pseudopotentials, we chose to use the plane wave basis set to carry out the calculation. Since problems had been associated with the slow convergence in transition metals, we first tested the computational methods by studying the structural properties of Y; results were encouraging. We started the calculation of YH{sub x} with hydrogen occupying different interstitial sites.

International Nuclear Information System (INIS)

The composite wave variational version of the APW (augmented plane wave) method is used to obtain the electronic band structure of the compounds boron phosphide and boron arsenide at the high symmetry points #GAMMA#, X, and L. The tight binding interpolation scheme of Slater and Koster is used to calculate the rest of the band structure. The results show that both these materials are indirect band gap semiconductors. The density of states, and the imaginary part of the dielectric constant is also calculated. The theoretical results are compared with the reported experimental and theoretical data. (author).

Science.gov (United States)

This paper obtains the acidity spectra of modernites and SVK-zeolites from the heats of adsorption of NH/sub 3/ at 300 C and compares the catalytic activity of these zeolites with the cracking of n-octane and the isomerization of o-xylene. It is shown that the calculation of the specific catalytic activity of centers of different strengths by the method of regional rates allows one to predict the activity of the zeolites from the acidity spectra. It follows from the calculation that only the centers of Bronsted acidity are active towards cracking but that the centers of Lewis acidity are also active towards isomerization.

International Nuclear Information System (INIS)

The method of superposition of configurations was applied to the triplet sigma, pi, and delta states of HeH"+ which correlate to the separated atom states of principal quantum number less than or equal to 3. The calculations were done for internuclear separations, 0< or =R< or =65.5 a.u., on a mesh adequate for interpolation. Similar calculations on the singlet states have already been reported. The present calculations complete the accurate evaluation of the potential energy curves for this system which are required for low- and intermediate-energy collision studies. In addition to the energy eigenvalues and eigenfunctions, dipole, gradient, and radial coupling matrix elements were calculated for the sigma and pi states. Primarily, this paper presents information on the eigenvalues. The accuracy of the triplet-state calculations is comparable to that ...

Science.gov (United States)

AIDE (Activity and Internal Dose Estimates) is a software for calculating activities in compartments and committed doses due to occupational exposures, and for performing intake and dose estimates using bioassay data. It has been continuously developed and tested for more than 20 years. Its calculation core has been applied in several situations, like performing all dose estimates due to (137)Cs intakes, which occurred during the Goiania accident in 1987; performing quality assurance of the ICRP Task Group on Dose Calculations regarding calculations of activities in compartments and generation of dose coefficients for adults due to intakes by inhalation, ingestion and injection of several radionuclides; and producing the tables of activities in compartments and dose coefficients using the NCRP Wound Model for the NCRP report. It provides several capabilities like performing ...

International Nuclear Information System (INIS)

The epithermal cross section shielding methods used in the lattice physics code EPRI-CELL (E-C) have been extensively studied to determine its major approximations and to examine the sensitivity of computed results to these approximations. The study has resulted in several improvements in the original methodology. These include: treatment of the external moderator source with intermediate resonance (IR) theory, development of a new Dancoff factor expression to account for clad interactions, development of a new method for treating resonance interference, and application of a generalized least squares method to compute best-estimate values for the Bell factor and group-dependent IR parameters. The modified E-C code with its new ENDF/B-V cross section library is tested for several numerical benchmark problems. Integral parameters computed by EC are compared with those obtained with point-cross section Monte Carlo ...

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)

Recently the author showed that the widely used simulation code TDA3D, even though a single frequency code, can be used to determine the power spectrum in the SASE process with excellent approximation in the exponential growth regime. In this paper, the author applies this method to the BNL Cornell Wiggler A SASE experiment as an example. When the gain is not very high, there are many modes in the radiation, which seems to make the analytical calculation very difficult. However, he shows that the increment of the radiation due to SASE over the spontaneous radiation can be expanded in terms of guided modes with rapid convergence. Thus when the spontaneous radiation is substracted from the SASE power during the calculation, there is a good agreement between the analytical theory and the numerical simulation.

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.

Energy Technology Data Exchange (ETDEWEB)

A method of modeling freeze-thaw cycles of naturally deposited snowpacks is presented. The model involves the Stefan condition as an independent governing equation on the exterior moving boundary to calculate snowpack thinning, flow of water through a variably saturated layered porous medium as described by the Richards equation, and heat conduction with a phase change. The heat conduction problem was treated in two ways. Local heat conduction between a snow grain and its surrounding water film was treated by using a simple energy balance. Global heat conduction with a phase change (the Stefan problem) was introduced to calculate the space-time temperature distribution. In order to handle multiple interior moving boundaries, a specific form of the enthalpy formulation was used for heat conduction with a phase change. Changing material properties were considered according to the calculated meltwater ...

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption (the Henry constant, the heat and entropy of adsorption) of amino acids associates with acetic, trifluoroacetic, nonafluoropentanoic acids and formamide with different values of hydrogen bond lengths and various conformations on a graphitized thermal carbon black (GTCB) were calculated. The experimental results, as the Henry constant, lnK1, and the differences in the molar Gibbs energies, d(DG), obtained by a high performance liquid chromatography (HPLC) on a carbon sorbent Hypercarb, were compared with the values of thermodynamic characteristics of adsorption of the amino acids on the GTCB surface calculated by a molecular-statistical method. A satisfactory correlation was observed between the experimental and calculated values with a coeffi...

International Nuclear Information System (INIS)

The electronic structures of the set of molecular clusters of dielectric oxide crystals AWO4 (A = Pb, Cd, Zn), the sizes of which increase sequentially are ab-initio calculated by the Restricted Hartree-Fock (RHF) method. The results of calculations of molecular orbitals and energy dependences of partial densities of electronic states of different clusters are compared each to other and to experimental data. It is found that calculated electronic structures of the tungstate groups and cations which are surrounded in cluster by certain number of the nearest neighbor atoms of the crystals quite well represent the experimentally obtained value of the forbidden gap of corresponding AWO4 crystal. (authors)

International Nuclear Information System (INIS)

We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane-wave method in the local-density approximation. The frozen-core approximation was used with a semi-empirical shift of the f-states energies in the radial Schroedinger equation to move the occupied 4f valence states below the #GAMMA#_1 energy and into the core. This shift of the highly localized f-states yields the correct europium phase ordering with lattice parameters and bulk moduli in good agreement with experimental data. The calculated superconductivity properties under pressure for the bcc and hcp structures are also found to agree with and follow a T_c trend similar to recent measurement by Debessai et al.

British Library Electronic Table of Contents (United Kingdom)

Density functional theory calculations were performed to study the effects of different substituents and bridge groups on the heats of formation (HOFs), thermal stability, and detonation properties for a series of diiminotetrazole derivatives. The isodesmic reaction method was employed to calculate the HOFs of the derivatives using total energies obtained from electronic structure calculations. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the diiminotetrazole derivatives. The detonation velocities and pressures were evaluated by using the semiempirical Kamlet-Jacobs equations, based on the theoretical densities and HOFs. These results provide basic information for the molecular design of novel high-energy density...

Energy Technology Data Exchange (ETDEWEB)

A general purpose Emergency Generator Set (EGS) is considered for a methodological study and related reliability behavior is analyzed. In particular in a procedure of reliability and availability analysis of a EGS, dependent failure events need a complex mathematical model as state-space model to be a accurately evaluated. Furthermore these dependent failure events are one of the most important reliability characteristic of EGS. This paper suggests a procedure for reliability calculations in presence of dependent failure based on the evaluation of a equivalent failure rate that can be fitted to a network reduction method by simple mathematical calculations. The simplified models analyzed show a good accuracy for a wide range of variation of main reliability characteristics of EGS and utility. The advantages obtained are very useful on reliability evaluation because the possibility of use of network approach provides a ...

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 covalency of the former ...

International Nuclear Information System (INIS)

We present a new relativistic bound-state formalism for two interacting Fermi-Dirac particles. The kernel of the integral equation for the bound-state system is generated by summing Feynman scattering amplitudes and multiplying by a bound-state amplitude. The method is illustrated through calculations of the hyperfine and fine splittings of positronium up to order #alpha#"5. Our calculations of the one-loop contributions are carried out in the explicitly covariant Feynman gauge. We also present new results for the hyperfine and fine splittings in positronium to order #alpha#"5 for arbitrary principal quantum number n, which are easily obtained owing to the virtue of conceptual and calculational simplicity of our formalism. In addition, we present the one-loop renormalization scheme in our formalism. (author).

International Nuclear Information System (INIS)

Measurements are made of the isomeric ratio for the (n,2n) and (#betta#,n) reactions on the neutron-deficient nuclei _9_2Mo, _9_0Zr, _8_6Sr and _7_4Se. A method is developed for calculating the isomeric ratio for a low excitation energy of the residual nucleus. The good agreement found between experimental results and calculations for the (#betta#,n) reaction confirms the choices of residual nucleus characteristics, transmission coefficients of neutrons emitted etc. used in the calculations. The results of a study of the (n,2n) reaction were used to find the spin dependences of nuclear level density in the excitation energy region approx. 14 MeV. (author).

Energy Technology Data Exchange (ETDEWEB)

A fast multipole transformation is adapted to the evaluation of summations that occur in global climate calculations when transforming between spatial and spherical harmonic representations. For each summation, the timing of the fast multipole transformation scales linearly with the number of latitude gridpoints, but the timing for direct evaluations scales quadratically. In spite of a larger computational overhead, this scaling advantage renders the fast multipole method faster than direct evaluation for transformations involving greater than approximately 300 to 500 gridpoints. Convergence of the fast multipole transformation is accurate to machine precision. As the resolution in global climate calculations continues to increase, an increasingly large fraction of the computational work involves the transformation between spatial and spherical harmonic representations. The fast multipole transformation offers a significant ...

International Nuclear Information System (INIS)

Reactor COre Protection System (RCOPS), an advanced core protection calculator system, is a digitized one which provides core protection function based on two reactor core operation parameters, Departure from Nucleate Boiling Ratio (DNBR) and Local Power Density (LPD). It generates a reactor trip signal when the core condition exceeds the DNBR or LPD design limit. It consists of four independent channels adapted a two-out-of-four trip logic. System configuration, hardware platform and an improved algorithm of the newly designed core protection calculator system are described in this paper. One channel of RCOPS was implemented as a single channel facility for this R and D project where we performed final integration software testing. To implement custom function blocks, pSET is used. Software test is performed by two methods. The first method is a 'Software Module Test' and the second ...

Energy Technology Data Exchange (ETDEWEB)

The use of the ratio of the characteristic intensity to the continuum background intensity (P/B ratio) of the X-ray spectrum for a quantitative ion microprobe (IMP) or PIXE (particle induced X-ray emission) analysis of thin biological specimens was proposed previously. The IMP analysis of thick biological specimens is also of considerable practical use. In this paper, the possibility of using the P/B ratio to quantify minor elements in thick biological specimens is investigated. The epoxy resin based standards with gradual concentrations of KCNS up to 0.6 mol/kg and NBS bovine liver were analyzed by a 27 MeV {alpha} particle microprobe. The measured peak to background ratios (between 4.4 to 5.7 keV) agreed well with the theoretical calculations. The calculations showed that the concentration dependence of the P/B ratios was determined mainly by the absorption of X-rays in specimens. The results indicate that the P/B method ...

International Nuclear Information System (INIS)

The calculation of electronn beam dose using an algorithms similar to convolution/superposition methods for photon beams [1,2,3,4] is explored. The distribution of dose deposited by a number of monoenergetic, point-monodirectional electron pencil beams is first determined using the Monte Carlo method [5,6]. These elementary distributions are combined to model distributions that would result from the spectrum of incident energies and angles [6,7] present in a clinical beam. These modified distributions are then stored for use as kernels in the dose calculation. In the case of a homogeneous phantom, the relative fluence distribution is convolved with the stored kernels to obtain thhe dose distributions in 3 dimensions. Since the kernels cannot be assumed to be spatially invariant in a heterogeneous water-like phantom, the dose deposited on paths from the interaction site to all the dose deposition sites ...

Energy Technology Data Exchange (ETDEWEB)

Shielding calculations for neutron-gamma radiation are usually done by using the full Theory of Transport or the Monte Carlo Techniques. After some works based on the Albedo Method, the shielding calculations for neutron-gamma radiation have a reliable tool with great didactical value which shows its clarity and simplicity for the resolution of cases that involve neutrons and photon shielding in nonmultiplying media. The excellent results of these works have motivated the elaboration and the development of this study that will be presented in this dissertation. The balance of a neutronic current entering a shield of two layers considering the coupling neutron-gamma will be determined by the Albedo Method. The shield will be composed of a layer of iron and another one of manganese with 10 cm of thickness each. The arrays of the materials coefficients will be obtained from the ANISN code. ANISN is a one ...

Energy Technology Data Exchange (ETDEWEB)

The principal mathematical tools frequently available for calculations in Nuclear Engineering, including coupled neutron-gamma radiations shielding problems, involve the full Transport Theory or the Monte Carlo techniques. The Multigroup Albedo Method applied to shieldings is characterized by following the radiations through distinct layers of materials, allowing the determination of the neutron and gamma fractions reflected from, transmitted through and absorbed in the irradiated media when a neutronic stream hits the first layer of material, independently of flux calculations. Then, the method is a complementary tool of great didactic value due to its clarity and simplicity in solving neutron and/or gamma shielding problems. The outstanding results achieved in previous works motivated the elaboration and the development of this study that is presented in this dissertation. The radiation balance ...

Energy Technology Data Exchange (ETDEWEB)

This series of measurements with a mixed Pu-U nitrate solution (280 g Pu/liter, 180 g U/liter) in a 35.54-cm-diam cylindrical tank provides a wide variety of experimental data for subcritical configurations that can be used to verify calculational methods and nuclear data. The Pu contained 7.85 wt% {sup 240}Pu and the uranium was natural uranium. The measurements performed were: inverse count rate, prompt neutron decay constants, inverse kinetics, and frequency analysis by the {sup 252}Cf source driven method. These data are presented in sufficient detail that the results of the experiments can be calculated directly. For purposes of extrapolating to the delayed critical height the ratio of spectral densities was linear with height and thus provided the best estimate of critical height.

Science.gov (United States)

We propose a new algorithm for two-dimensional magnetotelluric (MT) inversion. Our algorithm is an MT inversion based on the steepest descent method, borrowed from the backpropagation technique of seismic inversion or reverse time migration, introduced in the middle 1980s by Lailly and Tarantola. The steepest descent direction can be calculated efficiently by using the symmetry of numerical Green's function derived from a mixed finite element method proposed by Nedelec for Maxwell's equation, without calculating the Jacobian matrix explicitly. We construct three different objective functions by taking the logarithm of the complex apparent resistivity as introduced in the recent waveform inversion algorithm by Shin and Min. These objective functions can be naturally separated into amplitude inversion, phase inversion and simultaneous inversion. We demonstrate our algorithm by showing ...

International Nuclear Information System (INIS)

Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties.

International Nuclear Information System (INIS)

In order to develop a numerical tool for the fast evaluation of CANDU refuelling schemes, a Linear Sensitivity Matrix method (LSM) is developed. It assumes that all the effects caused by various perturbations to the core state are independent to each other and the core response to a perturbation is proportional to its magnitude. In this way, the main core parameters of a refuelling scheme can be derived by simple algebraic operations with the use of pre-calculated sensitivity matrices, without resorting to the complicated and time-consuming 3D core calculation. Verification against the Qinshan CANDU reactor operation history demonstrates that LSM is capable of generating accurate results and running very fast for evaluating a refuelling scheme. (authors)

International Nuclear Information System (INIS)

A 20-MeV proton accelerator is developed by Proton Engineering Frontier Project (PEFP) at Korea Atomic Energy Research Institute (KAERI). The 20MeV accelerator consists of 50keV proton injector, 3MeV RFQ (Radio frequency Quadrupole), 20MeV DTL (Drift Tube Linac) and 20MeV beam line. The beam profile was measured at the end of the 20MeV beam line with wire scanner. Moreover the beam emittance was calculated from the quad scan method using beam line quadrupole magnets. In this paper, the beam profile measurement results are presented and the emittance measurement from the quad scan method is discussed

International Nuclear Information System (INIS)

Objective: To establish a computer program for rapid calculation of internal committed effective close through inhalation and ingestion pathways under radiological emergency. Methods: Visual Basic 6.0 is used to compile the generic procedures of internal committed effective dose by inhalation and ingestion in IAEA-TECDOC-1162, Generic Procedures for Assessment and Response during a Radiological Emergency. Results: The assessment methodology of internal committed effective dose by inhalation and ingestion under radiological emergency in the report IAEA-TECDOC-1162 can be coded into a computer program. Conclusions: This research provides a rapid method of assessment for internal committed effective dose by inhalation and ingestion under radiological emergency, and it may provide needed dosimetry data for treatment under emergency response. (authors)

International Nuclear Information System (INIS)

The use of municipal sewage sludge as a fertilizer in agriculture is a convenient method of disposal. However, sludge is often contaminated with toxic organic compounds such as dioxins, polychlorinated biphenyls (PCBs), and polycyclic aromatic hydrocarbons (PAHs), with implications for soil fertility and quality of crops for human and animal consumption. These compounds can be assimilated by intact plants or in-vitro cell-Culture systems. The amount of uptake depends on the plant species and on the physico-chemical conditions that influence, for example, molecular configuration; uptake rates are higher with low-molecular-weight and polar compounds. The xenobiotic can be converted to polar conjugates and hydroxylated metabolites that may also be toxic. In some cases, large amounts of the compound and/or its metabolic products are incorporated into non-extractable residues. The bound residues, especially those associated with carbohydrate ...

International Nuclear Information System (INIS)

The neutron capture cross sections of Sr-88 and Y-89 were measured in a quasi-stellar neutron spectrum for kT = 25 keV via the activation method. Relevant systematic uncertainties were determined experimentally by repeated activations under different conditions and with different samples. Gold was used as a cross section standard. The resulting stellar cross sections for kT = 30 keV are 6.13 + or - 0.18 mbarn for Sr-88 and 19.0 + or - 0.6 mbarn for Y-89. The partial cross section Sr-86(n, gamma) Sr-87m was measured to 48.1 + or - 1.2 mbarn. Compared to previous data, the associated uncertainties are reduced by factors of 3 and 5, respectively. The implications for s-process nucleosynthesis around magic neutron number N = 50 are discussed in the light of new information on neutron density and temperature. 38 refs.

Energy Technology Data Exchange (ETDEWEB)

The two-compartment radioassay for microbial kinetics based on continuous measurement of the {sup 14}CO{sub 2} released by bacterial metabolism of 14C-labeled substrate offers a valuable approach to testing the potency of antimicrobial drugs. By using a previously validated radioassay with gram-positive and gram-negative bacteria, a group of protein synthesis inhibitors was evaluated for their effect on microbial growth kinetics. All tested drugs induced changes in both the slopes and intercepts of the growth curves. An exponential growth model was applied to quantify the drug effect on the processes of bacterial {sup 14}CO{sub 2} liberation and cell generation. The response was measured in terms of a generation rate constant. A linear dependence of the generation rate constant on the dose of spectinomycin was observed with Escherichia coli. Sigmoidal-shaped curves were found in the assays of chloramphenicol and tetracycline. The implications of dose-response ...

Science.gov (United States)

Background: In order to reconceptualize somatoform disorders (SFDs), the psychological characteristics of SFD patients are increasingly investigated. The cognitive style of magical thinking (MT) has not been studied so far in patients with SFDs. Sampling and Methods: In a cross-sectional study, 201 allergy workup patients were interviewed using the Structured Clinical Interview for DSM-IV; they answered a set of self-report questionnaires including the Schizotypal Personality Questionnaire subscale for MT and the Patient Health Questionnaire (PHQ). The expression of MT was explored in 61 patients with SFDs compared to 140 patients without SFDs. Results: Patients with SFDs reached higher scores of MT, also when controlled for gender, depression, and anxiety. In particular, they stated more frequently that they were believers in telepathy (64 vs. 44%) and clairvoyance (43 vs. 16%). MT correlated only weakly with somatization/somatic symptom severity, depression, and ...

Energy Technology Data Exchange (ETDEWEB)

In an effort to evaluate the feasibility of introducing computed radiography (FCR) into mass screening for lung cancer, the ability of FCR to detect nodules one cm in diameter was examined using a humanoid chest phantom. Based on the receiver operating characteristic (ROC) analysis, the detectability of FCR was compared with that of conventional radiography and photofluorography. The values of area under ROC curves were higher for FCR (0.963 for image similar to that with conventional film-intensifying screen system, image A; and 0.952 for processed image, image B) than the other two methods (0.774 for radiography and 0.789 for photofluorography). Degradation of image quality in FCR could be avoided by a wide latitude even if proper exposure techniques might not be employed. Images A and B in FCR yielded excellent delineation for nodules in the lung field and in the retrocardiac and subdiaphragmatic regions, respectively. This may have ...

Energy Technology Data Exchange (ETDEWEB)

Air flow and the buoyancy-driven flow through a building`s horizontal openings was discussed. Horizontal openings occur in staircases, stairwells, ventilation shafts and chimneys. Mass and energy transfer through them have important implications regarding energy saving, thermal comfort, control of contaminants and micro-organisms and spread of fire and smoke. The analysis of the buoyancy-driven flow was attained using computational fluid dynamics (CFD). Use was made of the CFD code FLUENT which integrated the Navier-Stokes equations by a time-dependent, finite volume method. Good agreement was achieved between predicted and experimental measurements of flow rate. Results showed that flow patterns in horizontal openings were transient and unstable. The air exchange through the openings occurred in intermittent pulses. The flow rate through the opening increased with the temperature difference between zones in buildings and the size of the ...

Science.gov (United States)

This Dissertation presents the author's investigation and development of a systematic method for evaluating the aerodynamic performance of Vertical Axis Wind Energy Capture Systems (WECS) apart from their electrical generation capability. The current standard method for specifying a wind energy machine is to discuss its rated power in kilowatts (or megawatts when capacity exceeds 100 kW). While this holistic method is effective for comparing machines it does not reveal the essential characteristics necessary for optimization of individual machine components. The method developed herein separates the performance characteristics of the WECS from the generation characteristics and isolates them for benchmarking and optimization. In order to develop an evaluation criterion, it was essential to evaluate and benchmark the current state of the art for wind energy capture. A thorough history of Vertical Axis ...

Science.gov (United States)

The performance of 250 different computational protocols (combinations of density functionals, basis sets and methods) was assessed on a set of 165 well-established experimental (1)H-(1)H nuclear coupling constants (J(H-H)) from 65 molecules spanning a wide range of "chemical space". Thereby we found that, if one uses core-augmented basis sets and allows for linear scaling of the raw results, calculations of only the Fermi contact term yield more accurate predictions than calculations where all four terms that contribute to J(H-H) are evaluated. It turns out that B3LYP/6-31G(d,p)u+1s is the best (and, in addition, one of the most economical) of all tested methods, yielding predictions of J(H-H) with a root-mean-square deviation from experiment of less than 0.5 Hz for our test set. Another method that does similarly well, without the need for additional 1s basis functions, is ...

International Nuclear Information System (INIS)

The effects of the heating rate from 0.6 up to 50"oC.s"-"1 on the thermoluminescence of #alpha#-Al_2O_3:C are very intensive. The material rapidly loses its high sensitivity as the heating rate increases. The peak shape characteristics, peak maximum and full width at half maximum agree only qualitatively with those theoretically predicted. The trapping parameters calculated by the curve fitting method, the peak shape method, the variable heating rate method and the initial rise method, were found to decrease as the heating rate increases. The validity of the results are discussed in the framework of the kinetic models. (author).

Energy Technology Data Exchange (ETDEWEB)

Due to size and costs of big slewing rings, the common methods of experimental trial and error together with destructive test methods for verification of the inductive hardening process are limited. Thereby it is essential to simulate the hardening process in addition to the tests. With these simulations, it should be possible to get conclusions for the hardening pattern, the residual stress and distortion. With actually existing methods a fully three dimensional simulation is extremely time consuming. For that reason, a new method was developed that combines two dimensional with three dimensional simulation to shorten the time for calculation tremendously. (orig.)