An integral nodal variational method for multigroup criticality calculations

International Nuclear Information System (INIS)

Lewis, E.E.; Tsoulfanidis, N.

2003-01-01

An integral formulation of the variational nodal method is presented and applied to a series of benchmark critically problems. The method combines an integral transport treatment of the even-parity flux within the spatial node with an odd-parity spherical harmonics expansion of the Lagrange multipliers at the node interfaces. The response matrices that result from this formulation are compatible with those in the VARIANT code at Argonne National Laboratory. Either homogeneous or heterogeneous nodes may be employed. In general, for calculations requiring higher-order angular approximations, the integral method yields solutions with comparable accuracy while requiring substantially less CPU time and memory than the standard spherical harmonics expansion using the same spatial approximations. (author)

Variational treatment of electron-polyatomic-molecule scattering calculations using adaptive overset grids

Science.gov (United States)

Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William

2017-11-01

The complex Kohn variational method for electron-polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential Ĝ0+V ̂ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. An efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

Optimal auxiliary Hamiltonians for truncated boson-space calculations by means of a maximal-decoupling variational principle

International Nuclear Information System (INIS)

Li, C.

1991-01-01

A new method based on a maximal-decoupling variational principle is proposed to treat the Pauli-principle constraints for calculations of nuclear collective motion in a truncated boson space. The viability of the method is demonstrated through an application to the multipole form of boson Hamiltonians for the single-j and nondegenerate multi-j pairing interactions. While these boson Hamiltonians are Hermitian and contain only one- and two-boson terms, they are also the worst case for truncated boson-space calculations because they are not amenable to any boson truncations at all. By using auxiliary Hamiltonians optimally determined by the maximal-decoupling variational principle, however, truncations in the boson space become feasible and even yield reasonably accurate results. The method proposed here may thus be useful for doing realistic calculations of nuclear collective motion as well as for obtaining a viable interacting-boson-model type of boson Hamiltonian from the shell model

Application of the variational method for calculation of neutron spectra and group constants - Master thesis

International Nuclear Information System (INIS)

Milosevic, M.

1979-01-01

One-dimensional variational method for cylindrical configuration was applied for calculating group constants, together with effects of elastic slowing down, anisotropic elastic scattering, inelastic scattering, heterogeneous resonance absorption with the aim to include the presence of a number of different isotopes and effects of neutron leakage from the reactor core. Neutron flux shape P 3 and adjoint function are proposed in order to enable calculation of smaller size reactors and inclusion of heterogeneity effects by cell calculations. Microscopic multigroup constants were prepared based on the UKNDL data library. Analytical-numerical approach was applied for solving the equations of the P 3 approximation to obtain neutron flux moments and adjoint functions

Assessing the stability of free-energy perturbation calculations by performing variations in the method

Science.gov (United States)

Manzoni, Francesco; Ryde, Ulf

2018-03-01

We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2-3 kJ/mol and a correlation coefficient (R 2) of 0.5-0.8 for seven relative affinities spanning a range of up to 11 kJ/mol. We also studied the effect of using different methods to calculate the charges of the inhibitor and different sizes of the perturbed group (the atoms that are described by soft-core potentials and are allowed to have differing coordinates). However, the various approaches gave rather similar results and it is not possible to point out one approach as consistently and significantly better than the others. Instead, we suggest that such small and reasonable variations in the computational method can be used to check how stable the calculated results are and to obtain a more accurate estimate of the uncertainty than if performing only one calculation with a single computational setup.

Variational calculations in gauge theories with approximate projection on gauge invariant states

International Nuclear Information System (INIS)

Heinemann, C.; Martin, C.; Vautherin, D.; Iancu, E.

1999-01-01

Variational calculations using Gaussian wave functionals combined with an approximate projection on gauge invariant states are presented. The minimization with respect to the kernel and center of the Gaussian leads to a gap type equation which is free of the difficulties generally encountered with negative modes. We show that the divergences in the expectation value of the energy density are only logarithmic and can be removed by a renormalization of the coupling constant. The renormalized energy density has a minimum which corresponds to a vanishing background magnetic field. We obtain an estimate for the gluon condensate. (authors)

Application of the stochastic variational method to the calculation of 3α- and 4α-systems

International Nuclear Information System (INIS)

Kukulin, V.I.; Krasnopol'skii, V.M.

1975-01-01

The results of calculations of the properties of 3α- and 4α-systems carried out within the framework of the recently suggested stochastic variational method are presented. As the α-α potentials, two different types of potentials are used: the Ali-Bodmer repulsive core potential and the deep attractive α-α potential with forbidden states. In the latter case the pseudopotential approach we have earlier suggested is used. The energies of levels, (r 2 ) and form-factors of the ground state F(q 2 ) are calculated

Hamiltonian lattice field theory: Computer calculations using variational methods

International Nuclear Information System (INIS)

Zako, R.L.

1991-01-01

I develop a variational method for systematic numerical computation of physical quantities -- bound state energies and scattering amplitudes -- in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. I present an algorithm for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. I also show how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato's generalizations of Temple's formula. The algorithm could be adapted to systems such as atoms and molecules. I show how to compute Green's functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green's functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. I discuss the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, I do not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. I apply the method to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. I describe a computer implementation of the method and present numerical results for simple quantum mechanical systems

Hamiltonian lattice field theory: Computer calculations using variational methods

International Nuclear Information System (INIS)

Zako, R.L.

1991-01-01

A variational method is developed for systematic numerical computation of physical quantities-bound state energies and scattering amplitudes-in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. An algorithm is presented for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. It is shown how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato's generalizations of Temple's formula. The algorithm could be adapted to systems such as atoms and molecules. It is shown how to compute Green's functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green's functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. The author discusses the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, the author does not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. The method is applied to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. The author describes a computer implementation of the method and present numerical results for simple quantum mechanical systems

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

Science.gov (United States)

Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

Calculation of the temporal gravity variation from spatially variable water storage change in soils and aquifers

DEFF Research Database (Denmark)

Leiriao, Silvia; He, Xin; Christiansen, Lars

2009-01-01

Total water storage change in the subsurface is a key component of the global, regional and local water balances. It is partly responsible for temporal variations of the earth's gravity field in the micro-Gal (1 mu Gal = 10(-8) m s(-2)) range. Measurements of temporal gravity variations can thus...... be used to determine the water storage change in the hydrological system. A numerical method for the calculation of temporal gravity changes from the output of hydrological models is developed. Gravity changes due to incremental prismatic mass storage in the hydrological model cells are determined to give...

Calculation of the Instream Ecological Flow of the Wei River Based on Hydrological Variation

Directory of Open Access Journals (Sweden)

Shengzhi Huang

2014-01-01

Full Text Available It is of great significance for the watershed management department to reasonably allocate water resources and ensure the sustainable development of river ecosystems. The greatly important issue is to accurately calculate instream ecological flow. In order to precisely compute instream ecological flow, flow variation is taken into account in this study. Moreover, the heuristic segmentation algorithm that is suitable to detect the mutation points of flow series is employed to identify the change points. Besides, based on the law of tolerance and ecological adaptation theory, the maximum instream ecological flow is calculated, which is the highest frequency of the monthly flow based on the GEV distribution and very suitable for healthy development of the river ecosystems. Furthermore, in order to guarantee the sustainable development of river ecosystems under some bad circumstances, minimum instream ecological flow is calculated by a modified Tennant method which is improved by replacing the average flow with the highest frequency of flow. Since the modified Tennant method is more suitable to reflect the law of flow, it has physical significance, and the calculation results are more reasonable.

The metal-carbonyl bond in Ni(CO)4 and Fe(CO)5 - A clear-cut analysis

Science.gov (United States)

Bauschlicher, C. W., Jr.; Bagus, P. S.

1984-01-01

A detailed analysis of the metal-carbonyl bonding in Ni(CO)4 and Fe(CO)5, based on the newly developed contained space orbital variation (CSOV) method, is carried out to investigate various contributing factors to the interaction. Three aspects about the metal-CO interaction are presented: (1) the frozen orbital repulsion between the metal 4s and the CO is large; (2) the metal to CO pi donation is energetically much more important than the CO to the metal sigma donation; and (3) the metal 4s and 4p orbitals make a very small contribution (smaller than 0.4 eV) to the interaction energy; the largest portion of this contribution arises from the CO to metal sigma donation.

Multi-parameter variational calculations for the (2+1)-dimensional U(1) lattice gauge theory and the XY model

International Nuclear Information System (INIS)

Heys, D.W.; Stump, D.R.

1987-01-01

Variational calculations are described that use multi-parameter trial wave functions for the U(1) lattice gauge theory in two space dimensions, and for the XY model. The trial functions are constructed as the exponential of a linear combination of states from the strong-coupling basis of the model, with the coefficients treated as variational parameters. The expectation of the hamiltonian is computed by the Monte Carlo method, using a reweighting technique to evaluate expectation values in finite patches of the parameter space. The trial function for the U(1) gauge theory involves six variational parameters, and its weak-coupling behaviour is in reasonable agreement with theoretical expectations. (orig.)

Error estimation for variational nodal calculations

International Nuclear Information System (INIS)

Zhang, H.; Lewis, E.E.

1998-01-01

Adaptive grid methods are widely employed in finite element solutions to both solid and fluid mechanics problems. Either the size of the element is reduced (h refinement) or the order of the trial function is increased (p refinement) locally to improve the accuracy of the solution without a commensurate increase in computational effort. Success of these methods requires effective local error estimates to determine those parts of the problem domain where the solution should be refined. Adaptive methods have recently been applied to the spatial variables of the discrete ordinates equations. As a first step in the development of adaptive methods that are compatible with the variational nodal method, the authors examine error estimates for use in conjunction with spatial variables. The variational nodal method lends itself well to p refinement because the space-angle trial functions are hierarchical. Here they examine an error estimator for use with spatial p refinement for the diffusion approximation. Eventually, angular refinement will also be considered using spherical harmonics approximations

Some applications of the particle-in-a-box eigenfunctions: fast-convergent variational and related calculations

International Nuclear Information System (INIS)

Pathak, R.K.; Chandra, A.K.; Bhattacharyya, K.

1994-01-01

Eigenfunctions of the quantum mechanical particle-in-a-box problem are shown to lead to a new trigonometric expansion scheme with good convergence properties. This hitherto unexplored expansion strategy is found to be quite efficient in variational calculations and as an alternative to the Fourier series. Demonstrative computations involve a few one-dimensional models of confining potentials for bound states and pulses of various shapes in signal analysis. ((orig.))

Design a computational program to calculate the composition variations of nuclear materials in the reactor operations

International Nuclear Information System (INIS)

Mohmmadnia, Meysam; Pazirandeh, Ali; Sedighi, Mostafa; Bahabadi, Mohammad Hassan Jalili; Tayefi, Shima

2013-01-01

Highlights: ► The atomic densities of light and heavy materials are calculated. ► The solution is obtained using Runge–Kutta–Fehlberg method. ► The material depletion is calculated for constant flux and constant power condition. - Abstract: The present work investigates an appropriate way to calculate the variations of nuclides composition in the reactor core during operations. Specific Software has been designed for this purpose using C#. The mathematical approach is based on the solution of Bateman differential equations using a Runge–Kutta–Fehlberg method. Material depletion at constant flux and constant power can be calculated with this software. The inputs include reactor power, time step, initial and final times, order of Taylor Series to calculate time dependent flux, time unit, core material composition at initial condition (consists of light and heavy radioactive materials), acceptable error criterion, decay constants library, cross sections database and calculation type (constant flux or constant power). The atomic density of light and heavy fission products during reactor operation is obtained with high accuracy as the program outputs. The results from this method compared with analytical solution show good agreements

Calculations of wavefunctions and energies of electron system in Coulomb potential by variational method without a basis set

International Nuclear Information System (INIS)

Bykov, V.P.; Gerasimov, A.V.

1992-08-01

A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab

Calculation of the ground and excited states of the Ne2 molecule by the Variational Cellular Method

International Nuclear Information System (INIS)

Dias, A.M.; Rosato, A.

1982-01-01

The potential curves for the ground 1 μ + sub(g) and for the first singlet excited state 1 μ + sub(u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 μ + sub(u) are calculated. (Author) [pt

Calculation of the ground and excited states of the Ne2 molecule by the variational cellular method

International Nuclear Information System (INIS)

Dias, A.M.; Rosato, A.

1981-07-01

The potential curves for the ground state 1 Σ + sub(g) and for the first singlet excited state 1 Σ + sub (u) of the Ne 2 molecule are determined by the Variational Cellular Method. From these curves some spectroscopical constants are obtained. Ionization energies of the excited state 1 Σ + sub (u) are calculated. (Author) [pt

Track 4: basic nuclear science variance reduction for Monte Carlo criticality simulations. 6. Variational Variance Reduction for Monte Carlo Criticality Calculations

International Nuclear Information System (INIS)

Densmore, Jeffery D.; Larsen, Edward W.

2001-01-01

Recently, it has been shown that the figure of merit (FOM) of Monte Carlo source-detector problems can be enhanced by using a variational rather than a direct functional to estimate the detector response. The direct functional, which is traditionally employed in Monte Carlo simulations, requires an estimate of the solution of the forward problem within the detector region. The variational functional is theoretically more accurate than the direct functional, but it requires estimates of the solutions of the forward and adjoint source-detector problems over the entire phase-space of the problem. In recent work, we have performed Monte Carlo simulations using the variational functional by (a) approximating the adjoint solution deterministically and representing this solution as a function in phase-space and (b) estimating the forward solution using Monte Carlo. We have called this general procedure variational variance reduction (VVR). The VVR method is more computationally expensive per history than traditional Monte Carlo because extra information must be tallied and processed. However, the variational functional yields a more accurate estimate of the detector response. Our simulations have shown that the VVR reduction in variance usually outweighs the increase in cost, resulting in an increased FOM. In recent work on source-detector problems, we have calculated the adjoint solution deterministically and represented this solution as a linear-in-angle, histogram-in-space function. This procedure has several advantages over previous implementations: (a) it requires much less adjoint information to be stored and (b) it is highly efficient for diffusive problems, due to the accurate linear-in-angle representation of the adjoint solution. (Traditional variance-reduction methods perform poorly for diffusive problems.) Here, we extend this VVR method to Monte Carlo criticality calculations, which are often diffusive and difficult for traditional variance-reduction methods

Evaluation of dose calculation variations between manual 2D and 3D TPS for breast carcinoma

International Nuclear Information System (INIS)

Goswami, Pradeep; Oinam, A.S.; Kumar, Anup; Sharma, S.C.; Rana, B.S.

2008-01-01

The anatomy of breast varies in a complex shape. These gross variations of anatomy of intact breast and mastectomy breast pose a definite dose inhomogeniety in the chest wall being treated. 6MV photon energy from medium energy accelerator is a good choice for the treatment of lumpectomy breast (intact) as conservative management. Most of the centers use the manual 2D calculations for breast planning using the midline separation

A variational calculation for the charmonium

International Nuclear Information System (INIS)

Portilho, O.; Shokranian, Z.M.O.

1984-01-01

The non-relativistic approximation for the cc sub(-) system is considered in order to study the J/PSI family spectrum and some other properties of these resonances such as hadronic, leptonic, and electric dipole transition widths. The potential used is phenomenological, with a spin dependent part, of the types square root and linear. The Schrodinger equation is solved with the variational method where the configuration space is spanned by a set of harmonic oscillator wave functions. (Author) [pt

Stiffeners in variational-difference method for calculating shells with complex geometry

Directory of Open Access Journals (Sweden)

Ivanov Vyacheslav Nikolaevich

2014-05-01

Full Text Available We have already considered an introduction of reinforcements in the variational-difference method (VDM of shells analysis with complex shape. At the moment only ribbed shells of revolution and shallow shells can be calculated with the help of developed analytical and finite-difference methods. Ribbed shells of arbitrary shape can be calculated only using the finite element method (FEM. However there are problems, when using FEM, which are absent in finite- and variational-difference methods: rigid body motion; conforming trial functions; parameterization of a surface; independent stress strain state. In this regard stiffeners are entered in VDM. VDM is based on the Lagrange principle - the principle of minimum total potential energy. Stress-strain state of ribs is described by the Kirchhoff-Clebsch theory of curvilinear bars: tension, bending and torsion of ribs are taken into account. Stress-strain state of shells is described by the Kirchhoff-Love theory of thin elastic shells. A position of points of the middle surface is defined by curvilinear orthogonal coordinates α, β. Curved ribs are situated along coordinate lines. Strain energy of ribs is added into the strain energy to account for ribs. A matrix form of strain energy of ribs is formed similar to a matrix form of the strain energy of the shell. A matrix of geometrical characteristics of a rib is formed from components of matrices of geometric characteristics of a shell. A matrix of mechanical characteristics of a rib contains rib’s eccentricity and geometrical characteristics of a rib’s section. Derivatives of displacements in the strain vector are replaced with finite-difference relations after the middle surface of a shell gets covered with a grid (grid lines coincide with the coordinate lines of principal curvatures. By this case the total potential energy functional becomes a function of strain nodal displacements. Partial derivatives of unknown nodal displacements are

Solid hydrogen and deuterium. I. Ground-state energy calculated by a lowest order constrained-variation method

International Nuclear Information System (INIS)

Pettersen, G.; Oestgaard, E.

1988-01-01

The ground-state energy of solid hydrogen and deuterium is calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp H 2 and D 2 are considered, and the calculations are done for five different two-body potentials. For solid H 2 we obtain theoretical results for the ground-state binding energy per particle from -74.9 K at an equilibrium particle density of 0.700 σ -3 or a molar volume of 22.3 cm 3 /mole to -91.3 K at a particle density of 0.725 σ -3 or a molar volume of 21.5 cm 3 /mole, where σ = 2.958 A. The corresponding experimental result is -92.3 K at a particle density of 0.688 σ -3 or a molar volume of 22.7 cm 3 /mole. For solid D 2 we obtain theoretical results for the ground-state binding energy per particle from -125.7 K at an equilibrium particle density of 0.830 σ -3 or a molar volume of 18.8 cm 3 /mole to -140.1 K at a particle density of 0.843 σ -3 or a molar volume of 18.5 cm 3 /mole. The corresponding experimental result is -137.9 K at a particle density of 0.797 σ -3 or a molar volume of 19.6 cm 3 /mole

Solid hydrogen and deuterium. II. Pressure and compressibility calculated by a lowest-order constrained-variation method

International Nuclear Information System (INIS)

Pettersen, G.; Ostgaard, E.

1988-01-01

The pressure and the compressibility of solid H 2 and D 2 are obtained from ground-state energies calculated by means of a modified variational lowest order constrained-variation (LOCV) method. Both fcc and hcp structures are considered, but results are given for the fcc structure only. The pressure and the compressibility are calculated or estimated from the dependence of the ground-state energy on density or molar volume, generally in a density region of 0.65σ -3 to 1.3σ -3 , corresponding to a molar volume of 0.65σ -3 to 1.3σ -3 , corresponding to a molar volume of 12-24 cm 3 mole, where σ = 2.958 angstrom, and the calculations are done for five different two-body potentials. Theoretical results for the pressure are 340-460 atm for solid H 2 at a particle density of 0.82σ -3 or a molar volume of 19 cm 3 /mole, and 370-490 atm for solid 4 He at a particle density of 0.92σ -3 or a molar volume of 17 cm 3 /mole. The corresponding experimental results are 650 and 700 atm, respectively. Theoretical results for the compressibility are 210 times 10 -6 to 260 times 10 -6 atm -1 for solid H 2 at a particle density of 0.82σ -3 or a molar volume of 19 cm 3 /mole, and 150 times 10 -6 to 180 times 10 -6 atm -1 for solid D 2 at a particle density of 0.92σ -3 or a molar volume of 17 cm 3 mole. The corresponding experimental results are 180 times 10 -6 and 140 times 10 -6 atm -1 , respectively. The agreement with experimental results is better for higher densities

Large-scale atomic calculations using variational methods

International Nuclear Information System (INIS)

Joensson, Per.

1995-01-01

Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p 2 P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs

Large-scale atomic calculations using variational methods

Energy Technology Data Exchange (ETDEWEB)

Joensson, Per

1995-01-01

Atomic properties, such as radiative lifetimes, hyperfine structures and isotope shift, have been studied both theoretically and experimentally. Computer programs which calculate these properties from multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions have been developed and tested. To study relativistic effects, a program which calculates hyperfine structures from multiconfiguration Dirac-Fock (MCDF) wave functions has also been written. A new method of dealing with radial non-orthogonalities in transition matrix elements has been investigated. This method allows two separate orbital sets to be used for the initial and final states, respectively. It is shown that, once the usual orthogonality restrictions have been overcome, systematic MCHF calculations are able to predict oscillator strengths in light atoms with high accuracy. In connection with recent high-power laser experiments, time-dependent calculations of the atomic response to intense laser fields have been performed. Using the frozen-core approximation, where the atom is modeled as an active electron moving in the average field of the core electrons and the nucleus, the active electron has been propagated in time under the influence of the laser field. Radiative lifetimes and hyperfine structures of excited states in sodium and silver have been experimentally determined using time-resolved laser spectroscopy. By recording the fluorescence light decay following laser excitation in the vacuum ultraviolet spectral region, the radiative lifetimes and hyperfine structures of the 7p{sup 2}P states in silver have been measured. The delayed-coincidence technique has been used to make very accurate measurements of the radiative lifetimes and hyperfine structures of the lowest 2P states in sodium and silver. 77 refs, 2 figs, 14 tabs.

A fast calculating two-stream-like multiple scattering algorithm that captures azimuthal and elevation variations

Science.gov (United States)

Fiorino, Steven T.; Elmore, Brannon; Schmidt, Jaclyn; Matchefts, Elizabeth; Burley, Jarred L.

2016-05-01

Properly accounting for multiple scattering effects can have important implications for remote sensing and possibly directed energy applications. For example, increasing path radiance can affect signal noise. This study describes the implementation of a fast-calculating two-stream-like multiple scattering algorithm that captures azimuthal and elevation variations into the Laser Environmental Effects Definition and Reference (LEEDR) atmospheric characterization and radiative transfer code. The multiple scattering algorithm fully solves for molecular, aerosol, cloud, and precipitation single-scatter layer effects with a Mie algorithm at every calculation point/layer rather than an interpolated value from a pre-calculated look-up-table. This top-down cumulative diffusivity method first considers the incident solar radiance contribution to a given layer accounting for solid angle and elevation, and it then measures the contribution of diffused energy from previous layers based on the transmission of the current level to produce a cumulative radiance that is reflected from a surface and measured at the aperture at the observer. Then a unique set of asymmetry and backscattering phase function parameter calculations are made which account for the radiance loss due to the molecular and aerosol constituent reflectivity within a level and allows for a more accurate characterization of diffuse layers that contribute to multiple scattered radiances in inhomogeneous atmospheres. The code logic is valid for spectral bands between 200 nm and radio wavelengths, and the accuracy is demonstrated by comparing the results from LEEDR to observed sky radiance data.

Dose variations with varying calculation grid size in head and neck IMRT

Energy Technology Data Exchange (ETDEWEB)

Chung, Heeteak [Department of Nuclear and Radiological Engineering, University of Florida, Gainesville, Fl 32611-8300 (United States); Jin, Hosang [Department of Nuclear and Radiological Engineering, University of Florida, Gainesville, Fl 32611-8300 (United States); Palta, Jatinder [Department of Radiation Oncology, University of Florida, Gainesville, Fl 32610-0385 (United States); Suh, Tae-Suk [Department of Biomedical Engineering, Catholic University of Korea (Korea, Republic of); Kim, Siyong [Department of Radiation Oncology, University of Florida, Gainesville, Fl 32610-0385 (United States)

2006-10-07

Ever since the advent and development of treatment planning systems, the uncertainty associated with calculation grid size has been an issue. Even to this day, with highly sophisticated 3D conformal and intensity-modulated radiation therapy (IMRT) treatment planning systems (TPS), dose uncertainty due to grid size is still a concern. A phantom simulating head and neck treatment was prepared from two semi-cylindrical solid water slabs and a radiochromic film was inserted between the two slabs for measurement. Plans were generated for a 5400 cGy prescribed dose using Philips Pinnacle{sup 3} TPS for two targets, one shallow ({approx}0.5 cm depth) and one deep ({approx}6 cm depth). Calculation grid sizes of 1.5, 2, 3 and 4 mm were considered. Three clinical cases were also evaluated. The dose differences for the varying grid sizes (2 mm, 3 mm and 4 mm from 1.5 mm) in the phantom study were 126 cGy (2.3% of the 5400 cGy dose prescription), 248.2 cGy (4.6% of the 5400 cGy dose prescription) and 301.8 cGy (5.6% of the 5400 cGy dose prescription), respectively for the shallow target case. It was found that the dose could be varied to about 100 cGy (1.9% of the 5400 cGy dose prescription), 148.9 cGy (2.8% of the 5400 cGy dose prescription) and 202.9 cGy (3.8% of the 5400 cGy dose prescription) for 2 mm, 3 mm and 4 mm grid sizes, respectively, simply by shifting the calculation grid origin. Dose difference with a different range of the relative dose gradient was evaluated and we found that the relative dose difference increased with an increase in the range of the relative dose gradient. When comparing varying calculation grid sizes and measurements, the variation of the dose difference histogram was insignificant, but a local effect was observed in the dose difference map. Similar results were observed in the case of the deep target and the three clinical cases also showed results comparable to those from the phantom study.

Dose variations with varying calculation grid size in head and neck IMRT

International Nuclear Information System (INIS)

Chung, Heeteak; Jin, Hosang; Palta, Jatinder; Suh, Tae-Suk; Kim, Siyong

2006-01-01

Ever since the advent and development of treatment planning systems, the uncertainty associated with calculation grid size has been an issue. Even to this day, with highly sophisticated 3D conformal and intensity-modulated radiation therapy (IMRT) treatment planning systems (TPS), dose uncertainty due to grid size is still a concern. A phantom simulating head and neck treatment was prepared from two semi-cylindrical solid water slabs and a radiochromic film was inserted between the two slabs for measurement. Plans were generated for a 5400 cGy prescribed dose using Philips Pinnacle 3 TPS for two targets, one shallow (∼0.5 cm depth) and one deep (∼6 cm depth). Calculation grid sizes of 1.5, 2, 3 and 4 mm were considered. Three clinical cases were also evaluated. The dose differences for the varying grid sizes (2 mm, 3 mm and 4 mm from 1.5 mm) in the phantom study were 126 cGy (2.3% of the 5400 cGy dose prescription), 248.2 cGy (4.6% of the 5400 cGy dose prescription) and 301.8 cGy (5.6% of the 5400 cGy dose prescription), respectively for the shallow target case. It was found that the dose could be varied to about 100 cGy (1.9% of the 5400 cGy dose prescription), 148.9 cGy (2.8% of the 5400 cGy dose prescription) and 202.9 cGy (3.8% of the 5400 cGy dose prescription) for 2 mm, 3 mm and 4 mm grid sizes, respectively, simply by shifting the calculation grid origin. Dose difference with a different range of the relative dose gradient was evaluated and we found that the relative dose difference increased with an increase in the range of the relative dose gradient. When comparing varying calculation grid sizes and measurements, the variation of the dose difference histogram was insignificant, but a local effect was observed in the dose difference map. Similar results were observed in the case of the deep target and the three clinical cases also showed results comparable to those from the phantom study

The zonal tidal effect on the variation in the rotation rate of the Earth with a fluid core II. Numerical calculation and comparisons

Science.gov (United States)

Zhang, Han-Wei; Zheng, Yong; Du, Lan; Pan, Guan-Song

The tidal variation in Earth rotation rate is a periodical response to solar-lunar tide generating potential (TGP). Some theoretical formulae are given here based on Doodson development of TGP including the variations in Earth rotation rate, LOD and UT1. Finally the zonal tidal effect on the variation in the fluid core Earth rotation rate is calculated according to the formula deduced by Xi Qinwen (1995). The calculation shows that the results in this paper are well consistent with the ones in IERS (96), which indicates the correctness of the theoretical formula we deduced. It is also shown that the effects from the high frequency parts are relatively small, within the observing precision so far; relatively large effects due to the lower parts, which should be able to be seperated from the observed data, are actually difficult to make because of the influence from some non-tidal factors as well as short time span data.

Variational Approach to Enhanced Sampling and Free Energy Calculations

Science.gov (United States)

Valsson, Omar; Parrinello, Michele

2014-08-01

The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.

Variational RRKM calculation of thermal rate constant for C–H bond fission reaction of nitro methane

Directory of Open Access Journals (Sweden)

Afshin Taghva Manesh

2017-02-01

Full Text Available The present work provides quantitative results for the rate constants of unimolecular C–H bond fission reactions in the nitro methane at elevated temperatures up to 2000 K. In fact, there are three different hydrogen atoms in the nitro methane. The potential energy surface for each C–H bond fission reaction of nitro methane was investigated by ab initio calculations. The geometry and vibrational frequencies of the species involved in this process were optimized at the MP2 level of theory, using the cc-pvdz basis set. Since C–H bond fission channel is a barrierless reaction, we have used variational RRKM theory to predict rate coefficients. By means of calculated rate coefficients at different temperatures, the Arrhenius expression of the channel over the temperature range of 100–2000 K is k(T = 5.9E19∗exp(−56274.6/T.

Spectroscopic and DFT studies of calix[4]arene: time-dependent DFT calculations for elucidating the variation in the excitation energies with geometry

Energy Technology Data Exchange (ETDEWEB)

Boo, Bong Hyun; Kwak, Hae Ran; Hong, Seung Ki [Chungnam National University, Daejeon (Korea, Republic of); Park, Chan Jo [Korea Research Institute of Chemical Technology, Daejeon (Korea, Republic of); No, Kwang Hyun [Sookmyung Womens University, Seoul (Korea, Republic of)

2010-08-15

We have searched low-lying conformers of calix[4]arene and found one global minimum having a cone shape, together with three conformers such as partial cone-shape conformers. We then elucidated the thermodynamics for the conformational changes by performing density-functional theory (DFT) calculations. The time-dependent DFT calculation enabled us to assign the absorption spectrum and to reveal a variation of the excitation energies with geometry.

Variational Monte Carlo calculations of few-body nuclei

International Nuclear Information System (INIS)

Wiringa, R.B.

1986-01-01

The variational Monte Carlo method is described. Results for the binding energies, density distributions, momentum distributions, and static longitudinal structure functions of the 3 H, 3 He, and 4 He ground states, and for the energies of the low-lying scattering states in 4 He are presented. 25 refs., 3 figs

Variational Monte Carlo calculations of few-body nuclei

Energy Technology Data Exchange (ETDEWEB)

Wiringa, R.B.

1986-01-01

The variational Monte Carlo method is described. Results for the binding energies, density distributions, momentum distributions, and static longitudinal structure functions of the /sup 3/H, /sup 3/He, and /sup 4/He ground states, and for the energies of the low-lying scattering states in /sup 4/He are presented. 25 refs., 3 figs.

Quantum Monte Carlo diagonalization method as a variational calculation

International Nuclear Information System (INIS)

Mizusaki, Takahiro; Otsuka, Takaharu; Honma, Michio.

1997-01-01

A stochastic method for performing large-scale shell model calculations is presented, which utilizes the auxiliary field Monte Carlo technique and diagonalization method. This method overcomes the limitation of the conventional shell model diagonalization and can extremely widen the feasibility of shell model calculations with realistic interactions for spectroscopic study of nuclear structure. (author)

The variational cellular method for quantum mechanical applications : calculations of the ground and excited states of F2 and Ne2 molecules

International Nuclear Information System (INIS)

Leite, J.R.; Fazzio, A.; Lima, M.A.P.; Dias, A.M.; Rosato, A.; Segre, E.R.A.

1980-12-01

A self-consistent calculation based on the Variational Cellular Method is performed on the F 2 and Ne 2 molecules. The potential curve for the group state and for excited states of these molecules are determined. Spectroscopic constants related to the potential curves are also obtained. (Author) [pt

Mathematical programmes for calculator type PTK 1072 to calculate the radioactive contamination in foods

International Nuclear Information System (INIS)

Varga, E.; Visi, Gy.

1982-01-01

Mathematical programmes are given for calculator type PTK 1072 (Hungarian made), to make easier the lengthy calculations applied in examinations in laboratories for control of radioactive materials in food. Basic consideration of making a programme, the method, the mathematical formulae, the variations of calculation and control of program are shown by examples. Making programmes for calculators of other types, too, can be facilitated by adapting the basic consideration. (author)

Variational calculation of the limit cycle and its frequency in a two-neuron model with delay

International Nuclear Information System (INIS)

Brandt, Sebastian F.; Wessel, Ralf; Pelster, Axel

2006-01-01

We consider a model system of two coupled Hopfield neurons, which is described by delay differential equations taking into account the finite signal propagation and processing times. When the delay exceeds a critical value, a limit cycle emerges via a supercritical Hopf bifurcation. First, we calculate its frequency and trajectory perturbatively by applying the Poincare-Lindstedt method. Then, the perturbation series are resummed by means of the Shohat expansion in good agreement with numerical values. However, with increasing delay, the accuracy of the results from the Shohat expansion worsens. We thus apply variational perturbation theory (VPT) to the perturbation expansions to obtain more accurate results, which moreover hold even in the limit of large delays

Variational transition state theory

International Nuclear Information System (INIS)

Truhlar, D.G.

1986-01-01

This project is concerned with the development and applications of generalized transition state theory and multidimensional tunneling approximations to chemical reaction rates. They have developed and implemented several practical versions of variational transition state theory (VTST), namely canonical variational theory (CVT), improved canonical variational theory (ICVT), and microcanonical variational theory (μVT). They have also developed and implemented several accurate multidimensional semiclassical tunneling approximations, the most accurate of which are the small-curvature semiclassical adiabatic (SCSA), large-curvature version-3 (LC3), and least-action (LA) approximations. They have applied the methods to thermal rate constants, using transmission coefficients based on ground-state tunneling, and they have also presented and applied adiabatic and diabatic extensions to calculated rate constants for vibrationally excited reactants. Their general goal is to develop accurate methods for calculating chemical reaction rate constants that remain practical even for reasonably complicated molecules. The approximations mentioned above yield rate constants for systems whose potential energy surface is known or assumed. Thus a second, equally important aspect of their work is the determination or modeling, semi-empirically and/or from electronic structure calculations, of potential energy surfaces

An efficient approach to characterizing and calculating carrier loss due to heating and barrier height variation in vertical-cavity surface-emitting lasers

International Nuclear Information System (INIS)

Jian, Wu; Summers, H. D.

2010-01-01

It is important to determine quantitatively the internal carrier loss arising from heating and barrier height variation in a vertical-cavity surface-emitting quantum well laser (VCSEL). However, it is generally difficult to realize this goal using purely theoretical formulas due to difficulty in deriving the parameters relating to the quantum well structure. In this paper, we describe an efficient approach to characterizing and calculating the carrier loss due to the heating and the barrier height change in the VCSEL. In the method, the thermal carrier loss mechanism is combined with gain measurement and calculation. The carrier loss is re-characterized in a calculable form by constructing the threshold current and gain detuning-related loss current using the measured gain data and then substituting them for the quantum well-related parameters in the formula. The result can be expressed as a product of an exponential weight factor linked to the barrier height change and the difference between the threshold current and gain detuning-related loss current. The gain variation at cavity frequency due to thermal carrier loss and gain detuning processes is measured by using an AlInGaAs–AlGaAs VCSEL structure. This work provides a useful approach to analysing threshold and loss properties of the VCSEL, particularly, gain offset design for high temperature operation of VCSELs. (classical areas of phenomenology)

Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation

Directory of Open Access Journals (Sweden)

Todd M. Alam

2002-08-01

Full Text Available Abstract: Ring formation in phosphate systems is expected to influence both the magnitude and orientation of the phosphorus (31P nuclear magnetic resonance (NMR chemical shielding anisotropy (CSA tensor. Ab initio calculations of the 31P CSA tensor in both cyclic and acyclic phosphate clusters were performed as a function of the number of phosphate tetrahedral in the system. The calculation of the 31P CSA tensors employed the GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO method at the Hartree-Fock (HF level. It is shown that both the 31P CSA tensor anisotropy, and the isotropic chemical shielding can be used for the identification of cyclic phosphates. The differences between the 31P CSA tensor in acyclic and cyclic phosphate systems become less pronounced with increasing number of phosphate groups within the ring. The orientation of the principal components for the 31P CSA tensor shows some variation due to cyclization, most notably with the smaller, highly strained ring systems.

Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

Science.gov (United States)

Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2012-03-08

The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

A variational centroid density procedure for the calculation of transmission coefficients for asymmetric barriers at low temperature

International Nuclear Information System (INIS)

Messina, M.; Schenter, G.K.; Garrett, B.C.

1995-01-01

The low temperature behavior of the centroid density method of Voth, Chandler, and Miller (VCM) [J. Chem. Phys. 91, 7749 (1989)] is investigated for tunneling through a one-dimensional barrier. We find that the bottleneck for a quantum activated process as defined by VCM does not correspond to the classical bottleneck for the case of an asymmetric barrier. If the centroid density is constrained to be at the classical bottleneck for an asymmetric barrier, the centroid density method can give transmission coefficients that are too large by as much as five orders of magnitude. We follow a variational procedure, as suggested by VCM, whereby the best transmission coefficient is found by varying the position of the centroid until the minimum value for this transmission coefficient is obtained. This is a procedure that is readily generalizable to multidimensional systems. We present calculations on several test systems which show that this variational procedure greatly enhances the accuracy of the centroid density method compared to when the centroid is constrained to be at the barrier top. Furthermore, the relation of this procedure to the low temperature periodic orbit or ''instanton'' approach is discussed. copyright 1995 American Institute of Physics

Trophic calculations reveal the mechanism of population-level variation in mercury concentrations between marine ecosystems: Case studies of two polar seabirds

International Nuclear Information System (INIS)

Brasso, Rebecka L.; Polito, Michael J.

2013-01-01

Highlights: • Ecosystem-specific baseline and consumer δ 15 N paired for population-specific trophic level. • Source of population-level variation in mercury exposure identified in two seabirds. • High mercury and trophic position suggests trophic driver of population-level variation. • Trophic similarities, differing mercury reveals geographic differences in bioavailability. -- Abstract: The incorporation of quantitative trophic level analysis in ecotoxicological studies provides explanatory power to identify the factors, trophic or environmental, driving population-level variation in mercury exposure at large geographic scales. In the Antarctic marine ecosystem, mercury concentrations and stable isotope values in Adélie penguins (Pygoscelis adeliae) were compared between the Antarctic Peninsula and the Ross Sea. Correcting tissue δ 15 N values for baseline δ 15 N values revealed population-level differences in trophic position which contributes to differences in mercury. Data from Thick-billed murres (Uria lomvia) were synthesized from published values from Baffin Bay and Svalbard to demonstrate the utility of baseline δ 15 N values in identifying differences in environmental mercury exposure independent of diet. Here, we demonstrate the importance of calculating population-specific trophic level data to uncover the source of variation in mercury concentrations between geographically distinct populations of marine predators

Variation in calculated human exposure. Comparison of calculations with seven European human exposure models

NARCIS (Netherlands)

Swartjes F; ECO

2003-01-01

Twenty scenarios, differing with respect to land use, soil type and contaminant, formed the basis for calculating human exposure from soil contaminants with the use of models contributed by seven European countries (one model per country). Here, the human exposures to children and children

Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

Science.gov (United States)

Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei

2017-11-30

The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.

Variational calculations in the gluon sector of the lattice QCD

International Nuclear Information System (INIS)

Patkos, A.; Deak, F.

1981-01-01

The partition function of d dimensional systems is estimated with the help of a variational Ansatz in terms of quasi-(d - 1)-dimensional systems. The internal energy and the string tension derived in this framework agree reasonably with the Monte Carlo data. (orig.)

Construction of A Trial Function In The Variational Procedure of ...

African Journals Online (AJOL)

A form of variational method for calculating the ground state energy of a quantum mechanical system is considered. The method is based on a systematic construction of a trial variational function at each step of the calculation of the ground state energy. The construction involves introducing more variational parameters to ...

The calculation of the contributions to low energy e+H2 scattering from sigma u+ and pion u symmetries using the Kohn variational method

International Nuclear Information System (INIS)

Armour, E.A.G.; Baker, D.J.; Plummer, M.

1990-01-01

Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson

The calculation of the contributions to low energy e+H2 scattering from sigma u+ and Pion u symmetries using the Kohn variational method

Science.gov (United States)

Armour, E. A. G.; Baker, D. J.; Plummer, M.

1990-01-01

Above incident energies of about 2 eV, the contribution to the total cross section in positron+H2 scattering from the sigma g+ symmetry is insufficient to account for the experimental value. Calculations carried out of the lowest partial waves of sigma u+ symmetry and Pion u symmetry using the Kohn variational method are described. The contributions to the total cross section from the two equivalent partial waves of Pion u symmetry significantly reduce the discrepancy with experiment up to incident energies of 4 to 5 eV. Comparisons are made with recent R-matrix calculations performed by Danby and Tennyson.

Some calculations of the failure statistics of coated fuel particles

International Nuclear Information System (INIS)

Martin, D.G.; Hobbs, J.E.

1977-03-01

Statistical variations of coated fuel particle parameters were considered in stress model calculations and the resulting particle failure fraction versus burn-up evaluated. Variations in the following parameters were considered simultaneously: kernel diameter and porosity, thickness of the buffer, seal, silicon carbide and inner and outer pyrocarbon layers, which were all assumed to be normally distributed, and the silicon carbide fracture stress which was assumed to follow a Weibull distribution. Two methods, based respectively on random sampling and convolution of the variations were employed and applied to particles manufactured by Dragon Project and RFL Springfields. Convolution calculations proved the more satisfactory. In the present calculations variations in the silicon carbide fracture stress caused the greatest spread in burn-up for a given change in failure fraction; kernel porosity is the next most important parameter. (author)

Application of a generalisation of the Kohn variational method to the calculation of cross sections for low-energy positron-hydrogen-molecule scattering

International Nuclear Information System (INIS)

Armour, E.A.G.

1984-01-01

The phaseshift corresponding to the lowest partial wave and the associated approximation to the total cross section are calculated for low-energy positron-hydrogen-molecule scattering using a generalisation of the Kohn variational method. The trial wavefunction is expressed in terms of confocal elliptical coordinates. Except at incident positron energies below about 2 eV, reasonable agreement with experiment is obtained below the positronium formation threshold at 8.63 eV. (author)

Direct calculations of the odderon intercept in perturbative QCD

Energy Technology Data Exchange (ETDEWEB)

Braun, M.A.; Gauron, P.; Nicolescu, B

1999-03-08

The odderon intercept is calculated directly, from its expression via an average energy of the odderon Hamiltonian, using both trial wave functions in the variational approach and the wave function recently constructed by Janik and Wosiek. The results confirm their reported value for the energy. Variational calculations give energies some 30% higher. However, they also predict the odderon intercept to be quite close to unity. In fact, for realistic values of {alpha}{sub s}, the intercept calculated variationally is at most 2% lower than the exact one: 0.94 instead of 0.96. It is also found that the solution for q{sub 3} = 0 does not belong to the odderon spectrum. The diffusion parameter is found to be of the order 0.6.

Local variation in Bi crystal sites of epitaxial GaAsBi studied by photoelectron spectroscopy and first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Laukkanen, P., E-mail: pekka.laukkanen@utu.fi [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Punkkinen, M.P.J., E-mail: marko.punkkinen@utu.fi [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Lahti, A. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Puustinen, J. [Optoelectronics Research Centre, Tampere University of Technology, FI-33101 Tampere (Finland); Tuominen, M. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Hilska, J. [Optoelectronics Research Centre, Tampere University of Technology, FI-33101 Tampere (Finland); Mäkelä, J.; Dahl, J.; Yasir, M. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Kuzmin, M. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland); Ioffe Physical-Technical Institute, Russian Academy of Sciences, St. Petersburg 194021, Russian Federation (Russian Federation); Osiecki, J.R.; Schulte, K. [The MAX IV laboratory, P. O. Box 118, Lund University, SE-221 00 Lund (Sweden); Guina, M. [Optoelectronics Research Centre, Tampere University of Technology, FI-33101 Tampere (Finland); Kokko, K. [Department of Physics and Astronomy, University of Turku, FI-20014 Turku (Finland)

2017-02-28

Highlights: • XPS is used to study bulk-like properties of GaAsBi crystals. • Surface effects are removed from XPS signal by an epitaxial AlAs cap film. • Local variation of Bi composition is found. • The result is consistent with photoluminescence and theoretical results. • Ga vacancies and Bi crystallites are suggested to be dominating defects. - Abstract: Epitaxial Bi-containing III–V crystals (III-V{sub 1-x}Bi{sub x}) have attracted increasing interest due to their potential in infrared applications. Atomic-scale characterization and engineering of bulk-like III-V{sub 1-x}Bi{sub x} properties (e.g., Bi incorporation and defect formation) are challenging but relevant to develop applications. Toward that target, we report here that the traditional surface-science measurement of photoelectron spectroscopy (PES) is a potential, non-destructive method to be combined in the studies of bulk-like properties, when surface effects are properly removed. We have investigated epitaxial GaAs{sub 1-x}Bi{sub x} films, capped by epitaxial AlAs layers, with high-resolution photoelectron spectroscopy. The Bi5d core-level spectra of GaAs{sub 1-x}Bi{sub x} together with ab-initio calculations give direct evidence of variation of Bi bonding environment in the lattice sites. The result agrees with photoluminescence (PL) measurement which shows that the studied GaAs{sub 1-x}Bi{sub x} films include local areas with higher Bi content, which contribute to PL but do not readily appear in x-ray diffraction (XRD). The measured and calculated Bi core-level shifts show also that Ga vacancies and Bi clusters are dominant defects.

VARIANT: VARIational anisotropic nodal transport for multidimensional Cartesian and hexadgonal geometry calculation

International Nuclear Information System (INIS)

Palmiotti, G.; Carrico, C.B.; Lewis, E.E.

1995-10-01

The theoretical basis, implementation information and numerical results are presented for VARIANT (VARIational Anisotropic Neutron Transport), a FORTRAN module of the DIF3D code system at Argonne National Laboratory. VARIANT employs the variational nodal method to solve multigroup steady-state neutron diffusion and transport problems. The variational nodal method is a hybrid finite element method that guarantees nodal balance and permits spatial refinement through the use of hierarchical complete polynomial trial functions. Angular variables are expanded with complete or simplified P 1 , P 3 or P 5 5 spherical harmonics approximations with full anisotropic scattering capability. Nodal response matrices are obtained, and the within-group equations are solved by red-black or four-color iteration, accelerated by a partitioned matrix algorithm. Fission source and upscatter iterations strategies follow those of DIF3D. Two- and three-dimensional Cartesian and hexagonal geometries are implemented. Forward and adjoint eigenvalue, fixed source, gamma heating, and criticality (concentration) search problems may be performed

Nuclear Research Center IRT reactor dynamics calculation

International Nuclear Information System (INIS)

Aleman Fernandez, J.R.

1990-01-01

The main features of the code DIRT, for dynamical calculations are described in the paper. With the results obtained by the program, an analysis of the dynamic behaviour of the Research Reactor IRT of the Nuclear Research Center (CIN) is performed. Different transitories were considered such as variation of the system reactivity, coolant inlet temperature variation and also variations of the coolant velocity through the reactor core. 3 refs

Role of gauge invariance in a variational and mean-field calculation

International Nuclear Information System (INIS)

Masperi, L.; Omero, C.

1981-08-01

We show that the implementation of gauge invariance is essential for a variational treatment to correctly reproduce all the features of the phase diagram for the Z(2) lattice gauge theory with matter field. (author)

Comparative Study of Daylighting Calculation Methods

Directory of Open Access Journals (Sweden)

Mandala Ariani

2018-01-01

Full Text Available The aim of this study is to assess five daylighting calculation method commonly used in architectural study. The methods used include hand calculation methods (SNI/DPMB method and BRE Daylighting Protractors, scale models studied in an artificial sky simulator and computer programs using Dialux and Velux lighting software. The test room is conditioned by the uniform sky conditions, simple room geometry with variations of the room reflectance (black, grey, and white color. The analyses compared the result (including daylight factor, illumination, and coefficient of uniformity value and examines the similarity and contrast the result different. The color variations trial is used to analyses the internally reflection factor contribution to the result.

Generalized perturbation theory in DRAGON: application to CANDU cell calculations

International Nuclear Information System (INIS)

Courau, T.; Marleau, G.

2001-01-01

Generalized perturbation theory (GPT) in neutron transport is a means to evaluate eigenvalue and reaction rate variations due to small changes in the reactor properties (macroscopic cross sections). These variations can be decomposed in two terms: a direct term corresponding to the changes in the cross section themselves and an indirect term that takes into account the perturbations in the neutron flux. As we will show, taking into account the indirect term using a GPT method is generally straight forward since this term is the scalar product of the unperturbed generalized adjoint with the product of the variation of the transport operator and the unperturbed flux. In the case where the collision probability (CP) method is used to solve the transport equation, evaluating the perturbed transport operator involves calculating the variations in the CP matrix for each change in the reactor properties. Because most of the computational effort is dedicated to the CP matrix calculation the gains expected form the GPT method would therefore be annihilated. Here we will present a technique to approximate the variations in the CP matrices thereby replacing the variations in the transport operator with source term variations. We will show that this approximation yields errors fully compatible with the standard generalized perturbation theory errors. Results for 2D CANDU cell calculations will be presented. (author)

Perturbation method for calculation of narrow-band impedance and trapped modes

International Nuclear Information System (INIS)

Heifets, S.A.

1987-01-01

An iterative method for calculation of the narrow-band impedance is described for a system with a small variation in boundary conditions, so that the variation can be considered as a perturbation. The results are compared with numeric calculations. The method is used to relate the origin of the trapped modes with the degeneracy of the spectrum of an unperturbed system. The method also can be applied to transverse impedance calculations. 6 refs., 6 figs., 1 tab

Application of the variational method for calculation of neutron spectra and group constants - Master thesis; Primena varijacione metode na odredjivanje spektra neutrona i grupnih konstanti - Magistarski rad

Energy Technology Data Exchange (ETDEWEB)

Milosevic, M [Institute of Nuclear Sciences Vinca, Beograd (Serbia and Montenegro)

1979-07-01

One-dimensional variational method for cylindrical configuration was applied for calculating group constants, together with effects of elastic slowing down, anisotropic elastic scattering, inelastic scattering, heterogeneous resonance absorption with the aim to include the presence of a number of different isotopes and effects of neutron leakage from the reactor core. Neutron flux shape P{sub 3} and adjoint function are proposed in order to enable calculation of smaller size reactors and inclusion of heterogeneity effects by cell calculations. Microscopic multigroup constants were prepared based on the UKNDL data library. Analytical-numerical approach was applied for solving the equations of the P{sub 3} approximation to obtain neutron flux moments and adjoint functions.

Tight-binding calculation of Ti-Rh--type phase diagram

International Nuclear Information System (INIS)

Sluiter, M.; Turchi, P.; Fu Zezhong; de Fontaine, D.

1988-01-01

Tight-binding electronic band-structure calculations were combined with a free-energy expression from a statistical mechanical method called the cluster-variation method. The effective pair interactions used in the cluster-variation calculation were evaluated by the generalized perturbation method. Only d orbitals were included and the numbers of d electrons per atom were taken to be three for the pure A element and eight for the pure B. A phase diagram was constructed incorporating, for the first time, both fcc and bcc lattices and their simple-ordered superstructures. The calculated diagram agreed reasonably well with those determined empirically for Ti-Rh or Ti-Ir

Solar wind velocity and geomagnetic moment variations

International Nuclear Information System (INIS)

Kalinin, Yu.D.; Rozanova, T.S.

1982-01-01

The mean year values of the solar wind velocity have been calculated from the mean-year values of a geomagnetic activity index am according to the Svalgard equation of regression for the pe-- riod from 1930 to 1960. For the same years the values of the geomagnetic moment M and separately of its ''inner'' (causes of which'' are inside the Earth) and ''external'' (causes of which are outside the Earth) parts have been calculated from the mean year data of 12 magnetic observatories. The proof of the presence of the 11-year variation in the moment M has been obtained. It is concluded that the 11-year variations in M result from the variations of the solar wind velocity

A variational calculation of 12C in the alpha-particle model

International Nuclear Information System (INIS)

Portilho, O.

1973-01-01

Some physical properties of three structureless alpha particles interacting through two-body potentials were discussed. Comparison between them and the corresponding experimental observations for the 12 C nucleus is done. The wave function is expanded in terms of translationally invariant harmonic-oscillator states, the coefficients being variational parameters

A survey of variational principles

International Nuclear Information System (INIS)

Lewins, J.D.

1993-01-01

In this article survey of variational principles has been given. Variational principles play a significant role in mathematical theory with emphasis on the physical aspects. There are two principals used i.e. to represent the equation of the system in a succinct way and to enable a particular computation in the system to be carried out with greater accuracy. The survey of variational principles has ranged widely from its starting point in the Lagrange multiplier to optimisation principles. In an age of digital computation, these classic methods can be adapted to improve such calculations. We emphasize particularly the advantage of basic finite element methods on variational principles. (A.B.)

Comparison between different computational schemes for variational calculations in nuclear structure

International Nuclear Information System (INIS)

Puddu, G.

2009-01-01

We compare several iteration methods for angular-momentum- and parity-projected Hartree-Fock calculations. We used the Anderson update, the modified Broyden method, newly introduced in nuclear-structure calculations, and variants of the Broyden-Fletcher-Goldhaber-Shanno methods (BFGS). We performed ground-state calculations for 18 C and 6 Li using the two-body Hamiltonian obtained from the CDBonn-2000 potential via the Lee-Suzuki renormalization method. We found that BFGS methods are superior to both the Anderson update and to the modified Broyden method. In the case of 6 Li we found that the Anderson update and modified Broyden method do not converge to the angular-momentum- and parity-projected Hartree-Fock minimum. The reason is traced back to the lack of a mechanism that guarantees a decrease of the energy from one iteration to the next and to the fact that these methods guarantee a stationary solution rather than a minimum of the energy. (orig.)

Algebraic time-dependent variational approach to dynamical calculations

International Nuclear Information System (INIS)

Shi, S.; Rabitz, H.

1988-01-01

A set of time-dependent basis states is obtained with a group of unitary transformations generated by a Lie algebra. Applying the time-dependent variational principle to the trial function subspace constructed from the linear combination of the time-dependent basis states gives rise to a set of ''classical'' equations of motion for the group parameters and the expansion coefficients from which the time evolution of the system state can be determined. The formulation is developed for a general Lie algebra as well as for the commonly encountered algebra containing homogeneous polynominal products of the coordinate Q and momentum P operators (or equivalently the boson creation a/sup dagger/ and annihilation a operators) of order 0, 1, and 2. Explicit expressions for the transition amplitudes are derived by virtue of the cannonical transformation properties of the unitary transformation. The applicability of the present formalism in a variety of problems is implied by two illustrative examples: (a) a parametric amplifier; (b) the collinear collision of an atom with a Morse oscillator

Calculation of the inter-nuclei separation of HD+

International Nuclear Information System (INIS)

Zhu Zhousen; Shi Miangong; Tang Ayou; Yang Baifang; Miao Jingwei

1993-01-01

With the Ritz variational principle, the authors calculate the inter nuclei separation of the HD + molecular ion, and introduces a method to calculate the inter nuclei separations of other simple non-symmetry two-atom molecular ions. One way to work out the trial wave function is provided

Reduced dimension rovibrational variational calculations of the S1 state of C2H2. I. Methodology and implementation

International Nuclear Information System (INIS)

Changala, P. Bryan

2014-01-01

The bending and torsional degrees of freedom in S 1 acetylene, C 2 H 2 , are subject to strong vibrational resonances and rovibrational interactions, which create complex vibrational polyad structures even at low energy. As the internal energy approaches that of the barrier to cis-trans isomerization, these energy level patterns undergo further large-scale reorganization that cannot be satisfactorily treated by traditional models tied to local minima of the potential energy surface for nuclear motion. Experimental spectra in the region near the cis-trans transition state have revealed these complicated new patterns. In order to understand near-barrier spectroscopic observations and to predict the detailed effects of cis-trans isomerization on the rovibrational energy level structure, we have performed reduced dimension rovibrational variational calculations of the S 1 state. In this paper, we present the methodological details, several of which require special care. Our calculation uses a high accuracy ab initio potential surface and a fully symmetrized extended complete nuclear permutation inversion group theoretical treatment of a multivalued internal coordinate system that is appropriate for large amplitude bending and torsional motions. We also discuss the details of the rovibrational basis functions and their symmetrization, as well as the use of a constrained reduced dimension rovibrational kinetic energy operator

Microscopic optical potential calculations of finite nuclei with extended skyrme forces

International Nuclear Information System (INIS)

Yuan Haiji; Ye Weilei; Gao Qin; Shen Qingbiao

1986-01-01

Microscopic optical potential calculations in the Hartree-Fock (HF) approximation with Extended Skyrme forces are investigated. The HF equation is derived from the variation principle and the potential formula of spherical nuclei is obtained by two different ways. Then the calculations for symmetrid nuclei 16 O, 40 Ca and asymmetric nucleus 90 Zr with eight sets of Skyrme force parameters are presented. Our results show that the potential form and variating tendency with incident energy are reasonable and there apparently appears a 'wine-bottle-bottom' shape in the intermediate energy region. Furthermore, our calculations reflect shell effects clearly

A fast, user-friendly code for calculating magnetohydrodynamic equilibria

International Nuclear Information System (INIS)

Haney, S.W.; Freidberg, J.P.; Solomon, C.J.

1995-01-01

Using variational techniques, we have developed a fast, user-friendly code for computing approximate, but highly accurate fixed boundary magnetohydrodynamic equilibria for tokamak plasmas. The variational procedure simplifies the problem---a two-dimensional nonlinear partial differential equation---to a set of nonlinear algebraic equations. The reduced problem can be readily solved on workstations or personal computers. This allows us to exploit sophisticated graphical user interfaces that make supplying calculation data and viewing results easy. This ease-of-use, along with the semianalytic nature of our calculation, allows researchers to routinely incorporate equilibrium information into their work. It also provides a tool for educators teaching fusion theory. We describe the variational formulation, the speed and accuracy of the computer implementation, and the design and operation of a user-friendly graphical interface

Calculations of the ground state of 16O

International Nuclear Information System (INIS)

Pieper, S.C.

1989-01-01

One of the central problems in nuclear physics is the description of nuclei as systems of nucleons interacting via realistic potentials. There are two main aspects of this problem: specification of the Hamiltonian, and calculation of the ground states of nuclei with the given interaction. Realistic interactions must contain both two- and three-nucleon potentials and these potentials have a complicated non-central operator structure consisting, for example, of spin, isospin and tensor dependences. This structure results in formidable many-body problems in the computation of the ground states of nuclei. At present, reliable solutions of the Faddeev equations for the A = 3 nuclei with such interactions are routine. Recently, Carlson has made an essentially exact GFMC calculation of the He ground state using just a two-nucleon interaction, and there are reliable variational calculations for more complete potential models. Nuclear matter calculations can also be made with reasonable reliability. However, there have been very few calculations of nuclei with A > 5 using realistic interactions, and none with a modern three-nucleon interaction. In the present paper I present a new technique for variational calculations for such nuclei and apply it to the ground state of 16 O. 15 refs., 2 figs., 3 tabs

CONDOR: neutronic code for fuel elements calculation with rods

International Nuclear Information System (INIS)

Villarino, E.A.

1990-01-01

CONDOR neutronic code is used for the calculation of fuel elements formed by fuel rods. The method employed to obtain the neutronic flux is that of collision probabilities in a multigroup scheme on two-dimensional geometry. This code utilizes new calculation algorithms and normalization of such collision probabilities. Burn-up calculations can be made before the alternative of applying variational methods for response flux calculations or those corresponding to collision normalization. (Author) [es

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

Science.gov (United States)

Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2011-11-14

We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

Ab initio calculations on collisions of low energy electrons with polyatomic molecules

International Nuclear Information System (INIS)

Rescigno, T.N.

1991-01-01

The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the ''complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs

Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

International Nuclear Information System (INIS)

Naftchi-Ardebili, Kasra; Hau, Nathania W.; Mazziotti, David A.

2011-01-01

Variational minimization of the ground-state energy as a function of the two-electron reduced density matrix (2-RDM), constrained by necessary N-representability conditions, provides a polynomial-scaling approach to studying strongly correlated molecules without computing the many-electron wave function. Here we introduce a route to enhancing necessary conditions for N representability through rank restriction of the 2-RDM. Rather than adding computationally more expensive N-representability conditions, we directly enhance the accuracy of two-particle (2-positivity) conditions through rank restriction, which removes degrees of freedom in the 2-RDM that are not sufficiently constrained. We select the rank of the particle-hole 2-RDM by deriving the ranks associated with model wave functions, including both mean-field and antisymmetrized geminal power (AGP) wave functions. Because the 2-positivity conditions are exact for quantum systems with AGP ground states, the rank of the particle-hole 2-RDM from the AGP ansatz provides a minimum for its value in variational 2-RDM calculations of general quantum systems. To implement the rank-restricted conditions, we extend a first-order algorithm for large-scale semidefinite programming. The rank-restricted conditions significantly improve the accuracy of the energies; for example, the percentages of correlation energies recovered for HF, CO, and N 2 improve from 115.2%, 121.7%, and 121.5% without rank restriction to 97.8%, 101.1%, and 100.0% with rank restriction. Similar results are found at both equilibrium and nonequilibrium geometries. While more accurate, the rank-restricted N-representability conditions are less expensive computationally than the full-rank conditions.

On the use of quartic force fields in variational calculations

Science.gov (United States)

Fortenberry, Ryan C.; Huang, Xinchuan; Yachmenev, Andrey; Thiel, Walter; Lee, Timothy J.

2013-06-01

Quartic force fields (QFFs) have been shown to be one of the most effective ways to efficiently compute vibrational frequencies for small molecules. In this letter we discuss how the simple-internal or bond-length bond-angle (BLBA) coordinates can be transformed into Morse-cosine (-sine) coordinates which produce potential energy surfaces from QFFs that possess proper limiting behavior and can describe the vibrational (or rovibrational) energy levels of an arbitrary molecular system to 5 cm-1 or better compared to experiment. We investigate parameter scaling in the Morse coordinate, symmetry considerations, and examples of transformed QFFs making use of the MULTIMODE, TROVE, and VTET variational vibrational methods.

Variational field theoretic approach to relativistiv meson-nucleon scattering

International Nuclear Information System (INIS)

Alexandrou, C.; Rosenfelder, R.; Schreiber, A.W.; TRIUMF, Vancouver, BC; Adelaide Univ., SA; Adelaide Univ., SA; Univ. Adelaide

1998-01-01

Non-perturbative polaron variational methods are applied, within the so-called particle or worldline representation of relativistic field theory, to study scattering in the context of the scalar Wick-Cutkosky model. Important features of the variational calculation are that it is a controlled approximation scheme valid for arbitrary coupling strengths, the Green functions have all the cuts and poles expected for the exact result at any order in perturbation theory and that the variational parameters are simultaneously sensitive to the infrared as well as the ultraviolet behaviour of the theory. We generalize the previously used quadratic trial action by allowing more freedom for off-shell propagation without a change in the on-shell variational equations and evaluate the scattering amplitude at first order in the variational scheme. Particular attention is paid to the s-channel scattering near threshold because here non-perturbative effects can be large. We check the unitarity of a our numerical calculation and find it greatly improved compared to perturbation theory and to the zeroth order variational results. (orig.)

Calculation of gas turbine characteristic

Science.gov (United States)

Mamaev, B. I.; Murashko, V. L.

2016-04-01

The reasons and regularities of vapor flow and turbine parameter variation depending on the total pressure drop rate π* and rotor rotation frequency n are studied, as exemplified by a two-stage compressor turbine of a power-generating gas turbine installation. The turbine characteristic is calculated in a wide range of mode parameters using the method in which analytical dependences provide high accuracy for the calculated flow output angle and different types of gas dynamic losses are determined with account of the influence of blade row geometry, blade surface roughness, angles, compressibility, Reynolds number, and flow turbulence. The method provides satisfactory agreement of results of calculation and turbine testing. In the design mode, the operation conditions for the blade rows are favorable, the flow output velocities are close to the optimal ones, the angles of incidence are small, and the flow "choking" modes (with respect to consumption) in the rows are absent. High performance and a nearly axial flow behind the turbine are obtained. Reduction of the rotor rotation frequency and variation of the pressure drop change the flow parameters, the parameters of the stages and the turbine, as well as the form of the characteristic. In particular, for decreased n, nonmonotonic variation of the second stage reactivity with increasing π* is observed. It is demonstrated that the turbine characteristic is mainly determined by the influence of the angles of incidence and the velocity at the output of the rows on the losses and the flow output angle. The account of the growing flow output angle due to the positive angle of incidence for decreased rotation frequencies results in a considerable change of the characteristic: poorer performance, redistribution of the pressure drop at the stages, and change of reactivities, growth of the turbine capacity, and change of the angle and flow velocity behind the turbine.

Variational solution of the Gross-Neveu model; 2, finite-N and renormalization

CERN Document Server

Arvanitis, C; Iacomi, M; Kneur, J L; Neveu, A

1995-01-01

We show how to perform systematically improvable variational calculations in the O(2N) Gross-Neveu model for generic N, in such a way that all infinities usually plaguing such calculations are accounted for in a way compatible with the renormalization group. The final point is a general framework for the calculation of non-perturbative quantities like condensates, masses, etc..., in an asymptotically free field theory. For the Gross-Neveu model, the numerical results obtained from a "two-loop" variational calculation are in very good agreement with exact quantities down to low values of N.

Continuous reactivity calculation for subcritical system

International Nuclear Information System (INIS)

Silva, Cristiano; Goncalves, Alessandro C.; Martinez, Aquilino S.; Silva, Fernando C. da

2011-01-01

With the rise of a new generation of nuclear reactors as for existence the ADS (Accelerator-Driven System), it is important to have a fast and accurate prediction of the variation in reactivity during a possible variation in the intensity of external sources. This paper presents a formulation for the calculation of reactivity in subcritical systems using the inverse method related only to nuclear power derivatives. One of the applications of the proposed method is the possibility of developing reactimeters that allow the continuous monitoring of subcritical systems. (author)

Continuous reactivity calculation for subcritical system

Energy Technology Data Exchange (ETDEWEB)

Silva, Cristiano; Goncalves, Alessandro C.; Martinez, Aquilino S.; Silva, Fernando C. da, E-mail: cristiano@herzeleid.net, E-mail: aquilino@lmp.ufrj.br, E-mail: fernando@con.ufrj.br [Coordenacao dos Programas de Pos-Graduacao em Engenharia (PEN/COPPE/UFRJ), Rio de Janeiro, RJ (Brazil). Programa de Engenharia Nuclear; Palma, Daniel A.P., E-mail: dapalma@cnen.gov.br [Comissao Nacional de Energia Nuclear (CNEN), Rio de Janeiro, RJ (Brazil)

2011-07-01

With the rise of a new generation of nuclear reactors as for existence the ADS (Accelerator-Driven System), it is important to have a fast and accurate prediction of the variation in reactivity during a possible variation in the intensity of external sources. This paper presents a formulation for the calculation of reactivity in subcritical systems using the inverse method related only to nuclear power derivatives. One of the applications of the proposed method is the possibility of developing reactimeters that allow the continuous monitoring of subcritical systems. (author)

Alize 3 - first critical experiment for the franco-german high flux reactor - calculations; Alize 3 - premiere experience critique pour le reacteur a haut flux franco-allemand. Calculs

Energy Technology Data Exchange (ETDEWEB)

Scharmer, K [Commissariat a l' Energie Atomique, Dir. des Piles Atomiques, Saclay (France). Centre d' Etudes Nucleaires

1969-07-01

The results of experiments in the light water cooled D{sub 2}O reflected critical assembly ALIZE III have been compared to calculations. A diffusion model was used with 3 fast and epithermal groups and two overlapping thermal groups, which leads to good agreement of calculated and measured power maps, even in the case of strong variations of the neutron spectrum in the core. The difference of calculated and measured k{sub eff} was smaller than 0.5 per cent {delta}k/k. Calculations of void and structure material coefficients of the reactivity of 'black' rods in the reflector, of spectrum variations (Cd-ratio, Pu-U-ratio) and to the delayed photoneutron fraction in the D{sub 2}O reflector were made. Measurements of the influence of beam tubes on reactivity and flux distribution in the reflector were interpreted with regard to an optimum beam tube arrangement for the Franco- German High Flux Reactor. (author) [French] Les resultats des experiences faites dans la maquette critique ALIZE III, refrigeree a l'eau legere et reflechie par l'eau lourde, ont ete compares aux calculs. On a utilise un modele de la theorie de diffusion a trois groupes rapides et epithermiques et deux groupes thermiques qui se recouvrent. Ce modele a permis de calculer la distribution de puissance dans le coeur en bon accord avec les mesures, meme dans le cas d'une forte variation du spectre des neutrons dans le coeur. L'erreur entre k{sub eff} calcule et mesure etait inferieure a 0,5 pour cent {delta}k/k. Le coefficient de vide et des materiaux de structure, la reactivite des barres 'noires', les variations du spectre (rapport Cd, rapport Pu/U) et la fraction des photo-neutrons retardes sont egalement calcules. Les mesures de reactivite et de perturbation de flux dans le reflecteur, dues aux canaux, ont ete interpretees du point de vue d'un arrangement optimum des canaux pour le Reacteur a Haut Flux Franco-Allemand. (auteur)

Pressure calculations in nanochannel gas flows

NARCIS (Netherlands)

Kim, J.H.; Frijns, A.J.H.; Nedea, S.V.; Steenhoven, van A.A.; Frijns, A.J.H.; Valougeorgis, D.; Colin, S.; Baldas, L.

2012-01-01

In this research, pressure driven flow within a nanochannel is studied for argon in rarefied gas states. A Molecular Dynamics simulation is used to resolve the density and stress variations. Normal stress calculations are based on Irving-Kirkwood method, which divides the stress tensor into its

Using the Screened Coulomb Potential to Illustrate the Variational Method

Science.gov (United States)

Zuniga, Jose; Bastida, Adolfo; Requena, Alberto

2012-01-01

The screened Coulomb potential, or Yukawa potential, is used to illustrate the application of the single and linear variational methods. The trial variational functions are expressed in terms of Slater-type functions, for which the integrals needed to carry out the variational calculations are easily evaluated in closed form. The variational…

An online application for the barometric coefficient calculation of NMDB stations

International Nuclear Information System (INIS)

Paschalis, P; Mavromichalaki, H; Gerontidou, M; Koutroumpi, I; Yanke, V; Belov, A; Eroshenko, E

2013-01-01

One of the most important data corrections related to the primary data processing of the neutron monitors is the pressure correction due to the barometric effect. This effect induces considerable variation in the counting rate of a cosmic ray detector which is not related to the real variation of the cosmic rays flux but only to the local atmospheric pressure of the station. In order to provide the worldwide neutron monitor network with good quality data, a correction has to be made that requires the calculation of the barometric coefficient. A new method that effectively calculates the barometric coefficient for a station using data of a reference station in order to subtract the primary variations of cosmic rays is presented in this work. Moreover, this method is the prototype of an online tool that uses data of the NMDB stations and calculates the barometric coefficient for any available station. This tool is also presented.

Geographic Variation in Medicare Spending Dashboard

Data.gov (United States)

U.S. Department of Health & Human Services — The Geographic Variation Dashboards present Medicare fee-for-service per-capita spending at the state and county level in an interactive format. We calculated the...

Variational estimates of point-kinetics parameters

International Nuclear Information System (INIS)

Favorite, J.A.; Stacey, W.M. Jr.

1995-01-01

Variational estimates of the effect of flux shifts on the integral reactivity parameter of the point-kinetics equations and on regional power fractions were calculated for a variety of localized perturbations in two light water reactor (LWR) model problems representing a small, tightly coupled core and a large, loosely coupled core. For the small core, the flux shifts resulting from even relatively large localized reactivity changes (∼600 pcm) were small, and the standard point-kinetics approximation estimates of reactivity were in error by only ∼10% or less, while the variational estimates were accurate to within ∼1%. For the larger core, significant (>50%) flux shifts occurred in response to local perturbations, leading to errors of the same magnitude in the standard point-kinetics approximation of the reactivity worth. For positive reactivity, the error in the variational estimate of reactivity was only a few percent in the larger core, and the resulting transient power prediction was 1 to 2 orders of magnitude more accurate than with the standard point-kinetics approximation. For a large, local negative reactivity insertion resulting in a large flux shift, the accuracy of the variational estimate broke down. The variational estimate of the effect of flux shifts on reactivity in point-kinetics calculations of transients in LWR cores was found to generally result in greatly improved accuracy, relative to the standard point-kinetics approximation, the exception being for large negative reactivity insertions with large flux shifts in large, loosely coupled cores

Variations in first principles calculated defect energies in GaAs and ...

Indian Academy of Sciences (India)

Keywords. Ab initio calculations; semi-insulating GaAs; point defects. ... We are focusing on gallium arsenide. .... gallium vacancy in S & L, P et al and N & Z will exist in triple ... gallium antisite defect that include relaxation, a negative. U-effect is ...

Variational Perturbation Treatment of the Confined Hydrogen Atom

Science.gov (United States)

Montgomery, H. E., Jr.

2011-01-01

The Schrodinger equation for the ground state of a hydrogen atom confined at the centre of an impenetrable cavity is treated using variational perturbation theory. Energies calculated from variational perturbation theory are comparable in accuracy to the results from a direct numerical solution. The goal of this exercise is to introduce the…

Factors influencing variation in dentist service rates.

Science.gov (United States)

Grembowski, D; Milgrom, P; Fiset, L

1990-01-01

In the previous article, we calculated dentist service rates for 200 general dentists based on a homogeneous, well-educated, upper-middle-class population of patients. Wide variations in the rates were detected. In this analysis, factors influencing variation in the rates were identified. Variation in rates for categories of dental services was explained by practice characteristics, patient exposure to fluoridated water supplies, and non-price competition in the dental market. Rates were greatest in large, busy practices in markets with high fees. Older practices consistently had lower rates across services. As a whole, these variables explained between 5 and 30 percent of the variation in the rates.

Closed-shell variational quantum Monte Carlo simulation for the ...

African Journals Online (AJOL)

Closed-shell variational quantum Monte Carlo simulation for the electric dipole moment calculation of hydrazine molecule using casino-code. ... Nigeria Journal of Pure and Applied Physics ... The variational quantum Monte Carlo (VQMC) technique used in this work employed the restricted Hartree-Fock (RHF) scheme.

An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion

Energy Technology Data Exchange (ETDEWEB)

Yu, Hua-Gen, E-mail: hgy@bnl.gov [Division of Chemistry, Department of Energy and Photon Sciences, Brookhaven National Laboratory, Upton, New York 11973-5000 (United States)

2016-08-28

We report a new full-dimensional variational algorithm to calculate rovibrational spectra of polyatomic molecules using an exact quantum mechanical Hamiltonian. The rovibrational Hamiltonian of system is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame. It is expressed in an explicitly Hermitian form. The Hamiltonian has a universal formulation regardless of the choice of orthogonal polyspherical coordinates and the number of atoms in molecule, which is suitable for developing a general program to study the spectra of many polyatomic systems. An efficient coupled-state approach is also proposed to solve the eigenvalue problem of the Hamiltonian using a multi-layer Lanczos iterative diagonalization approach via a set of direct product basis set in three coordinate groups: radial coordinates, angular variables, and overall rotational angles. A simple set of symmetric top rotational functions is used for the overall rotation whereas a potential-optimized discrete variable representation method is employed in radial coordinates. A set of contracted vibrationally diabatic basis functions is adopted in internal angular variables. Those diabatic functions are first computed using a neural network iterative diagonalization method based on a reduced-dimension Hamiltonian but only once. The final rovibrational energies are computed using a modified Lanczos method for a given total angular momentum J, which is usually fast. Two numerical applications to CH{sub 4} and H{sub 2}CO are given, together with a comparison with previous results.

Comparison of predicted and measured variations of indoor radon concentration

International Nuclear Information System (INIS)

Arvela, H.; Voutilainen, A.; Maekelaeinen, I.; Castren, O.; Winqvist, K.

1988-01-01

Prediction of the variations of indoor radon concentration were calculated using a model relating indoor radon concentration to radon entry rate, air infiltration and meteorological factors. These calculated variations have been compared with seasonal variations of 33 houses during 1-4 years, with winter-summer concentration ratios of 300 houses and the measured diurnal variation. In houses with a slab in ground contact the measured seasonal variations are quite often in agreement with variations predicted for nearly pure pressure difference driven flow. The contribution of a diffusion source is significant in houses with large porous concrete walls against the ground. Air flow due to seasonally variable thermal convection within eskers strongly affects the seasonal variations within houses located thereon. Measured and predicted winter-summer concentration ratios demonstrate that, on average, the ratio is a function of radon concentration. The ratio increases with increasing winter concentration. According to the model the diurnal maximum caused by a pressure difference driven flow occurs in the morning, a finding which is in agreement with the measurements. The model presented can be used for differentiating between factors affecting radon entry into houses. (author)

A survey of variational principles

International Nuclear Information System (INIS)

Lewins, J.D.

1993-01-01

The survey of variational principles has ranged widely from its starting point in the Lagrange multiplier to optimisation principles. In an age of digital computation, these classic methods can be adapted to improve such calculations. We emphasize particularly the advantage of basing finite element methods on variational principles, especially if, as maximum and minimum principles, these can provide bounds and hence estimates of accuracy. The non-symmetric (and hence stationary rather than extremum principles) are seen however to play a significant role in optimisation theory. (Orig./A.B.)

Calculation of coolant temperature sensitivity related to thermohydraulic parameters

International Nuclear Information System (INIS)

Silva, F.C. da; Andrade Lima, F.R. de

1985-01-01

It is verified the viability to apply the generalized Perturbation Theory (GPT) in the calculation of sensitivity for thermal-hydraulic problems. It was developed the TEMPERA code in FORTRAN-IV to transient calculations in the axial temperature distribution in a channel of PWR reactor and the associated importance function, as well as effects of variations of thermalhydraulic parameters in the coolant temperature. The results are compared with one which were obtained by direct calculation. (M.C.K.) [pt

Detailed calculations on low-energy positron-hydrogen-molecule and helium-antihydrogen scattering

Energy Technology Data Exchange (ETDEWEB)

Armour, E A G; Cooper, J N; Gregory, M R; Todd, A C [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Jonsell, S [Department of Physics, University of Swansea, Swansea SA2 8PP (United Kingdom); Plummer, M, E-mail: edward.armour@nottingham.ac.u [Computational Science and Engineering, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom)

2010-01-01

In this paper, we consider two scattering processes: low-energy positron-hydrogen-molecule and helium-antihydrogen scattering. In the positron-hydrogen-molecule scattering calculations, we use the Kohn variational method to calculate Z{sub eff}, the number of target electrons available to the positron for annihilation. In the helium-antihydrogen scattering calculations, we use the Rayleigh-Ritz variational method to calculate a wave function for the leptons as a function of the distance between the helium and the antihydrogen. This is used, together with the associated nuclear wave function and the wave function for {alpha} p-bar + Ps{sup -}, to calculate the cross section for the rearrangement reaction He + H-bar {yields} {alpha} p-bar + Ps{sup -}, using the T-matrix and a form of the distorted wave approximation. For both processes, positron-electron correlation is taken into account accurately using Hylleraas-type functions.

Exact and variational calculations of eigenmodes for three-dimensional free electron laser interaction with a warm electron beam

Energy Technology Data Exchange (ETDEWEB)

Xie, M. [Lawrence Berkeley Lab., CA (United States)

1995-12-31

I present an exact calculation of free-electron-laser (FEL) eigenmodes (fundamental as well as higher order modes) in the exponential-gain regime. These eigenmodes specify transverse profiles and exponential growth rates of the laser field, and they are self-consistent solutions of the coupled Maxwell-Vlasov equations describing the FEL interaction taking into account the effects due to energy spread, emittance and betatron oscillations of the electron beam, and diffraction and guiding of the laser field. The unperturbed electron distribution is assumed to be of Gaussian shape in four dimensional transverse phase space and in the energy variable, but uniform in longitudinal coordinate. The focusing of the electron beam is assumed to be matched to the natural wiggler focusing in both transverse planes. With these assumptions the eigenvalue problem can be reduced to a numerically manageable integral equation and solved exactly with a kernel iteration method. An approximate, but more efficient solution of the integral equation is also obtained for the fundamental mode by a variational technique, which is shown to agree well with the exact results. Furthermore, I present a handy formula, obtained from interpolating the numerical results, for a quick calculation of FEL exponential growth rate. Comparisons with simulation code TDA will also be presented. Application of these solutions to the design and multi-dimensional parameter space optimization for an X-ray free electron laser driven by SLAC linac will be demonstrated. In addition, a rigorous analysis of transverse mode degeneracy and hence the transverse coherence of the X-ray FEL will be presented based on the exact solutions of the higher order guided modes.

Statistical calculation of hot channel factors

International Nuclear Information System (INIS)

Farhadi, K.

2007-01-01

It is a conventional practice in the design of nuclear reactors to introduce hot channel factors to allow for spatial variations of power generation and flow distribution. Consequently, it is not enough to be able to calculate the nominal temperature distributions of fuel element, cladding, coolant, and central fuel. Indeed, one must be able to calculate the probability that the imposed temperature or heat flux limits in the entire core is not exceeded. In this paper, statistical methods are used to calculate hot channel factors for a particular case of a heterogeneous, Material Testing Reactor (MTR) and compare the results obtained from different statistical methods. It is shown that among the statistical methods available, the semi-statistical method is the most reliable one

Application of generalized perturbation theory to flux disadvantage factor calculations

International Nuclear Information System (INIS)

Sallam, O.H.; Akimov, I.S.; Naguib, K.; Hamouda, I.

1979-01-01

The possibility of using the generalized perturbation theory to calculate the perturbation of the flux disadvantage factors of reactor cell, resulting from the variation of the cell parameters, is studied. For simplicity the one-group diffusion approximation is considered. All necessary equations are derived for variations both of the cell dimensions. Numerical results are presented in the paper

The influence of nitride thickness variations on the switching speed of MNOS memory transistors

DEFF Research Database (Denmark)

Bruun, Erik

1978-01-01

The influence of nitride thickness variations on the switching speed of MNOS memory transistors is examined. The switching time constant is calculated as a function of the nitride thickness using a model of modified Fowler-Nordheim injection. The calculated characteristics compare well with measu......The influence of nitride thickness variations on the switching speed of MNOS memory transistors is examined. The switching time constant is calculated as a function of the nitride thickness using a model of modified Fowler-Nordheim injection. The calculated characteristics compare well...

Variational transition-state theory

International Nuclear Information System (INIS)

Truhlar, D.G.; Garrett, B.C.

1980-01-01

A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes

Variational variance reduction for particle transport eigenvalue calculations using Monte Carlo adjoint simulation

International Nuclear Information System (INIS)

Densmore, Jeffery D.; Larsen, Edward W.

2003-01-01

The Variational Variance Reduction (VVR) method is an effective technique for increasing the efficiency of Monte Carlo simulations [Ann. Nucl. Energy 28 (2001) 457; Nucl. Sci. Eng., in press]. This method uses a variational functional, which employs first-order estimates of forward and adjoint fluxes, to yield a second-order estimate of a desired system characteristic - which, in this paper, is the criticality eigenvalue k. If Monte Carlo estimates of the forward and adjoint fluxes are used, each having global 'first-order' errors of O(1/√N), where N is the number of histories used in the Monte Carlo simulation, then the statistical error in the VVR estimation of k will in principle be O(1/N). In this paper, we develop this theoretical possibility and demonstrate with numerical examples that implementations of the VVR method for criticality problems can approximate O(1/N) convergence for significantly large values of N

Comments on Simplified Calculation Method for Fire Exposed Concrete Columns

DEFF Research Database (Denmark)

Hertz, Kristian Dahl

1998-01-01

The author has developed new simplified calculation methods for fire exposed columns. Methods, which are found In ENV 1992-1-2 chapter 4.3 and in proposal for Danish code of Practise DS411 chapter 9. In the present supporting document the methods are derived and 50 eccentrically loaded fire expos...... columns are calculated and compared to results of full-scale tests. Furthermore 500 columns are calculated in order to present each test result related to a variation of the calculation in time of fire resistance....

Variational model for one-dimensional quantum magnets

Science.gov (United States)

Kudasov, Yu. B.; Kozabaranov, R. V.

2018-04-01

A new variational technique for investigation of the ground state and correlation functions in 1D quantum magnets is proposed. A spin Hamiltonian is reduced to a fermionic representation by the Jordan-Wigner transformation. The ground state is described by a new non-local trial wave function, and the total energy is calculated in an analytic form as a function of two variational parameters. This approach is demonstrated with an example of the XXZ-chain of spin-1/2 under a staggered magnetic field. Generalizations and applications of the variational technique for low-dimensional magnetic systems are discussed.

Application of propagation calculations in air quality control

International Nuclear Information System (INIS)

Kuelske, S.

1993-01-01

This paper describes the development of a methodics of propagation calculation since the foundation of the 'Landesanstalt fuer Immissionsschutz' in 1963, and its practical use in air quality control. In this context, it deals with methods for calculating stack heights and the Gaussian propagation model adopted by the Technical Code on Clean Air, the propagation of flue gas emitted via cooling towers, the propagation of accidentally released substances, odours and automobile emissions, and with flow and propagation calculation for the proximity zone of buildings as well as for meteorological fields with space and time variations and topographically varied terrain. (orig.) [de

Evaluation and validation of criticality codes for fuel dissolver calculations

International Nuclear Information System (INIS)

Santamarina, A.; Smith, H.J.; Whitesides, G.E.

1991-01-01

During the past ten years an OECD/NEA Criticality Working Group has examined the validity of criticality safety computational methods. International calculation tools which were shown to be valid in systems for which experimental data existed were demonstrated to be inadequate when extrapolated to fuel dissolver media. A theoretical study of the main physical parameters involved in fuel dissolution calculations was performed, i.e. range of moderation, variation of pellet size and the fuel double heterogeneity effect. The APOLLO/P IC method developed to treat this latter effect permits us to supply the actual reactivity variation with pellet dissolution and to propose international reference values. The disagreement among contributors' calculations was analyzed through a neutron balance breakdown, based on three-group microscopic reaction rates. The results pointed out that fast and resonance nuclear data in criticality codes are not sufficiently reliable. Moreover the neutron balance analysis emphasized the inadequacy of the standard self-shielding formalism to account for 238 U resonance mutual self-shielding in the pellet-fissile liquor interaction. The benchmark exercise has resolved a potentially dangerous inadequacy in dissolver calculations. (author)

Calculation of integral parameters sensitivity in fast reactors

International Nuclear Information System (INIS)

Renke, C.A.C.

1981-01-01

The variational formulation, incorporated to VARI-1D computer code is used the sensitivity calculations. At a first stage the direct method was also used with the objective of establishing a parallel between the two methods.(E.G.) [pt

Elastic scattering of positronium: Application of the confined variational method

KAUST Repository

Zhang, Junyi

2012-08-01

We demonstrate for the first time that the phase shift in elastic positronium-atom scattering can be precisely determined by the confined variational method, in spite of the fact that the Hamiltonian includes an unphysical confining potential acting on the center of mass of the positron and one of the atomic electrons. As an example, we study the S-wave elastic scattering for the positronium-hydrogen scattering system, where the existing 4% discrepancy between the Kohn variational calculation and the R-matrix calculation is resolved. © Copyright EPLA, 2012.

Elastic scattering of positronium: Application of the confined variational method

KAUST Repository

Zhang, Junyi; Yan, Zong-Chao; Schwingenschlö gl, Udo

2012-01-01

We demonstrate for the first time that the phase shift in elastic positronium-atom scattering can be precisely determined by the confined variational method, in spite of the fact that the Hamiltonian includes an unphysical confining potential acting on the center of mass of the positron and one of the atomic electrons. As an example, we study the S-wave elastic scattering for the positronium-hydrogen scattering system, where the existing 4% discrepancy between the Kohn variational calculation and the R-matrix calculation is resolved. © Copyright EPLA, 2012.

Variational theory of nuclear and neutron matter

International Nuclear Information System (INIS)

Pandharipande, V.R.; Wiringa, R.B.

1989-06-01

In these lectures we will discuss attempts to solve the A = 3 to ∞ nuclear many-body problems with the variational method. We choose the form of a variational wave function Χ v (1, 2 hor-ellipsis A) to describe the ground state. The Χ v and the ground-state energy E v are obtained by minimizing E v = left-angle Χ v |H|Χ v right-angle/left-angle Χ v |Χ v right-angle with respect to variations in Χ v . If the form of the variational wave function is chosen properly we can expect Χ v ∼ Χ 0 and E v ∼ E 0 where Χ 0 and E 0 are the exact ground-state wave function and energy. In general E v ≥ E 0 in variational calculations. 63 refs., 11 figs

Configuration mixing calculations with basis states obtained from constrained variational methods

International Nuclear Information System (INIS)

Miller, H.G.; Schroeder, H.P.

1982-01-01

Configuration mixing calculations have been performed in 20 Ne using basis states which are energetically the lowest-lying solutions of the constrained Hartree-Fock equations with an angular momentum constraint of the form 2 > = J(J + 1), For J = 6, very good agreement with the lower-lying 6 + states in an exact eigenvalue spectrum has been obtained with relatively few PAV-K mixed CHF basis states. (orig.)

A Variational Approach to Enhanced Sampling and Free Energy Calculations

Science.gov (United States)

Parrinello, Michele

2015-03-01

The presence of kinetic bottlenecks severely hampers the ability of widely used sampling methods like molecular dynamics or Monte Carlo to explore complex free energy landscapes. One of the most popular methods for addressing this problem is umbrella sampling which is based on the addition of an external bias which helps overcoming the kinetic barriers. The bias potential is usually taken to be a function of a restricted number of collective variables. However constructing the bias is not simple, especially when the number of collective variables increases. Here we introduce a functional of the bias which, when minimized, allows us to recover the free energy. We demonstrate the usefulness and the flexibility of this approach on a number of examples which include the determination of a six dimensional free energy surface. Besides the practical advantages, the existence of such a variational principle allows us to look at the enhanced sampling problem from a rather convenient vantage point.

Green's function Monte Carlo calculations of /sup 4/He

Energy Technology Data Exchange (ETDEWEB)

Carlson, J.A.

1988-01-01

Green's Function Monte Carlo methods have been developed to study the ground state properties of light nuclei. These methods are shown to reproduce results of Faddeev calculations for A = 3, and are then used to calculate ground state energies, one- and two-body distribution functions, and the D-state probability for the alpha particle. Results are compared to variational Monte Carlo calculations for several nuclear interaction models. 31 refs.

Unambiguous results from variational matrix Pade approximants

International Nuclear Information System (INIS)

Pindor, Maciej.

1979-10-01

Variational Matrix Pade Approximants are studied as a nonlinear variational problem. It is shown that although a stationary value of the Schwinger functional is a stationary value of VMPA, the latter has also another stationary value. It is therefore proposed that instead of looking for a stationary point of VMPA, one minimizes some non-negative functional and then one calculates VMPA at the point where the former has the absolute minimum. This approach, which we call the Method of the Variational Gradient (MVG) gives unambiguous results and is also shown to minimize a distance between the approximate and the exact stationary values of the Schwinger functional

Short-term variations in core surface flow resolved from an improved method of calculating observatory monthly means

Science.gov (United States)

Olsen, Nils; Whaler, Kathryn A.; Finlay, Christopher C.

2014-05-01

Monthly means of the magnetic field measurements taken by ground observatories are a useful data source for studying temporal changes of the core magnetic field and the underlying core flow. However, the usual way of calculating monthly means as the arithmetic mean of all days (geomagnetic quiet as well as disturbed) and all local times (day and night) may result in contributions from external (magnetospheric and ionospheric) origin in the (ordinary, omm) monthly means. Such contamination makes monthly means less favourable for core studies. We calculated revised monthly means (rmm), and their uncertainties, from observatory hourly means using robust means and after removal of external field predictions, using an improved method for characterising the magnetospheric ring current. The utility of the new method for calculating observatory monthly means is demonstrated by inverting their first differences for core surface advective flows. The flow is assumed steady over three consecutive months to ensure uniqueness; the effects of more rapid changes should be attenuated by the weakly conducting mantle. Observatory data are inverted directly for a regularised core flow, rather than deriving it from a secular variation spherical harmonic model. The main field is specified by the CHAOS-4 model. Data from up to 128 observatories between 1997 and 2013 were used to calculate 185 flow models from the omm and rmm, for each possible set of three consecutive months. The full 3x3 (non-diagonal) data covariance matrix was used, and two-norm (least squares) minimisation performed. We are able to fit the data to the target (weighted) misfit of 1, for both omm and rmm inversions, provided we incorporate the full data covariance matrix, and produce consistent, plausible flows. Fits are better for rmm flows. The flows exhibit noticeable changes over timescales of a few months. However, they follow rapid excursions in the omm that we suspect result from external field contamination

A comprehensive assessment of mercury exposure in penguin populations throughout the Southern Hemisphere: Using trophic calculations to identify sources of population-level variation

International Nuclear Information System (INIS)

Brasso, Rebecka L.; Chiaradia, André; Polito, Michael J.; Raya Rey, Andrea; Emslie, Steven D.

2015-01-01

Highlights: • Mercury concentrations documented for 10 species of penguins (26 breeding populations). • Mercury concentrations ⩽2.00 ppm in feathers from 18/26 penguin populations. • Trophic level calculations revealed source of population-level variation in mercury. • First documentation of geographic mercury ‘hotspots’ for penguin populations. - Abstract: The wide geographic distribution of penguins (Order Sphenisciformes) throughout the Southern Hemisphere provided a unique opportunity to use a single taxonomic group as biomonitors of mercury among geographically distinct marine ecosystems. Mercury concentrations were compared among ten species of penguins representing 26 geographically distinct breeding populations. Mercury concentrations were relatively low (⩽2.00 ppm) in feathers from 18/26 populations considered. Population-level differences in trophic level explained variation in mercury concentrations among Little, King, and Gentoo penguin populations. However, Southern Rockhopper and Magellanic penguins breeding on Staten Island, Tierra del Fuego, had the highest mercury concentrations relative to their conspecifics despite foraging at a lower trophic level. The concurrent use of stable isotope and mercury data allowed us to document penguin populations at the greatest risk of exposure to harmful concentrations of mercury as a result of foraging at a high trophic level or in geographic ‘hot spots’ of mercury availability

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Science.gov (United States)

Motamarri, Phani; Gavini, Vikram

2018-04-01

We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

Confidence bounds for normal and lognormal distribution coefficients of variation

Science.gov (United States)

Steve Verrill

2003-01-01

This paper compares the so-called exact approach for obtaining confidence intervals on normal distribution coefficients of variation to approximate methods. Approximate approaches were found to perform less well than the exact approach for large coefficients of variation and small sample sizes. Web-based computer programs are described for calculating confidence...

Solar ultraviolet irradiance variations: a review

International Nuclear Information System (INIS)

Lean, J.

1987-01-01

Despite the geophysical importance of solar ultraviolet radiation, specific aspects of its temporal variations have not yet been adequately determined experimentally, nor are the mechanisms for the variability completely understood. Satellite observations have verified the reality of solar ultraviolet irradiance variations over time scales of days and months, and model calculations have confirmed the association of these short-term variations with the evolution and rotation of regions of enhanced magnetic activity on the solar disc. However, neither rocket nor satellite measurements have yet been made with sufficient accuracy and regularity to establish unequivocally the nature of the variability over the longer time of the 11-year solar cycle. The comparative importance for the long-term variations of local regions of enhanced magnetic activity and global scale activity perturbations is still being investigated. Solar ultraviolet irradiance variations over both short and long time scales are reviewed, with emphasis on their connection to solar magnetic activity. Correlations with ground-based measures of solar variability are examined because of the importance of the ground-based observations as historical proxies of ultraviolet irradiance variations. Current problems in understanding solar ultraviolet irradiance variations are discussed, and the measurements planned for solar cycle 22, which may resolve these problems, are briefly described. copyright American Geophysical Union 1987

Assessment of genetic variation of selected spiderplant (Cleome ...

African Journals Online (AJOL)

STORAGESEVER

2009-09-15

Sep 15, 2009 ... matrix calculated on the basis of UPGMA clustering algorithm revealed that the 4 morphotypes formed ... Key words: Cleome gynandra, genetic variation, morphotypes, .... Research Foundation of Kenya, Kericho, Kenya.

Sensitivity calculation of the coolant temperature regarding the thermohydraulic parameters

International Nuclear Information System (INIS)

Andrade Lima, F.R. de; Silva, F.C. da; Thome Filho, Z.D.; Alvim, A.C.M.; Oliveira Barroso, A.C. de.

1985-01-01

It's studied the application of the Generalized Perturbation Theory (GPT) in the sensitivity calculation of thermalhydraulic problems, aiming at verifying the viability of the extension of the method. For this, the axial distribution, transient, of the coolant temperature in a PWR channel are considered. Perturbation expressions are developed using the GPT formalism, and a computer code (Tempera) is written, to calculate the channel temperature distribution and the associated importance function, as well as the effect of the thermalhydraulic parameters variations in the coolant temperature (sensitivity calculation). The results are compared with those from the direct calculation. (E.G.) [pt

Calculations for very low energy scattering of positrons by molecular hydrogen

Energy Technology Data Exchange (ETDEWEB)

Cooper, J.N. [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom)], E-mail: james.cooper@maths.nottingham.ac.uk; Armour, E.A.G. [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

2008-02-15

We give a progress report on ongoing calculations of phase shifts for very low energy elastic scattering of positrons by molecular hydrogen, using the generalised Kohn variational method. Further, provisional calculations of Z{sub eff} for molecular hydrogen at low energies are presented and discussed. The preliminary nature of the work is emphasised throughout.

Variational theory of nuclear and neutron matter

Energy Technology Data Exchange (ETDEWEB)

Pandharipande, V.R.; Wiringa, R.B. (Illinois Univ., Urbana, IL (USA). Dept. of Physics; Argonne National Lab., IL (USA))

1989-06-01

In these lectures we will discuss attempts to solve the A = 3 to {infinity} nuclear many-body problems with the variational method. We choose the form of a variational wave function {Chi}{sub v}(1, 2{hor ellipsis}A) to describe the ground state. The {Chi}{sub v} and the ground-state energy E{sub v} are obtained by minimizing E{sub v} = {l angle}{Chi}{sub v}{vert bar}H{vert bar}{Chi}{sub v}{r angle}/{l angle}{Chi}{sub v}{vert bar}{Chi}{sub v}{r angle} with respect to variations in {Chi}{sub v}. If the form of the variational wave function is chosen properly we can expect {Chi}{sub v} {approx} {Chi}{sub 0} and E{sub v} {approx} E{sub 0} where {Chi}{sub 0} and E{sub 0} are the exact ground-state wave function and energy. In general E{sub v} {ge} E{sub 0} in variational calculations. 63 refs., 11 figs.

Microscopic calculations of nuclear structure and nuclear correlations

International Nuclear Information System (INIS)

Wiringa, R.B.

1992-01-01

A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods

Temperature field calculation for a metal charge of large cylindrical billets

Energy Technology Data Exchange (ETDEWEB)

Korovina, V M; Gurenko, V A; Bashnin, Yu A; Gordeeva, L I; Mernik, E B; Varakin, P I

1979-09-01

The temperature field of cylindrical blanks of 35KhN3MFA steel, cooled separately in the air and as-charged on rolled-out hearth was calculated. The temperature curves of the blanks cooled in the as-charged state were calculated with allowance for the variation of the external temperature with the time. The comparison of the experimental and of the calculated data has shown their satisfactory agreement for all practical purposes. This method of calculation can be used for any other problems with different linear, thermal and physical parameters of blanks.

Study of Variation in Dose Calculation Accuracy Between kV Cone-Beam Computed Tomography and kV fan-Beam Computed Tomography

Science.gov (United States)

Kaliyaperumal, Venkatesan; Raphael, C. Jomon; Varghese, K. Mathew; Gopu, Paul; Sivakumar, S.; Boban, Minu; Raj, N. Arunai Nambi; Senthilnathan, K.; Babu, P. Ramesh

2017-01-01

Cone-beam computed tomography (CBCT) images are presently used for geometric verification for daily patient positioning. In this work, we have compared the images of CBCT with the images of conventional fan beam CT (FBCT) in terms of image quality and Hounsfield units (HUs). We also compared the dose calculated using CBCT with that of FBCT. Homogenous RW3 plates and Catphan phantom were scanned by FBCT and CBCT. In RW3 and Catphan phantom, percentage depth dose (PDD), profiles, isodose distributions (for intensity modulated radiotherapy plans), and calculated dose volume histograms were compared. The HU difference was within ± 20 HU (central region) and ± 30 HU (peripheral region) for homogeneous RW3 plates. In the Catphan phantom, the difference in HU was ± 20 HU in the central area and peripheral areas. The HU differences were within ± 30 HU for all HU ranges starting from −1000 to 990 in phantom and patient images. In treatment plans done with simple symmetric and asymmetric fields, dose difference (DD) between CBCT plan and FBCT plan was within 1.2% for both phantoms. In intensity modulated radiotherapy (IMRT) treatment plans, for different target volumes, the difference was <2%. This feasibility study investigated HU variation and dose calculation accuracy between FBCT and CBCT based planning and has validated inverse planning algorithms with CBCT. In our study, we observed a larger deviation of HU values in the peripheral region compared to the central region. This is due to the ring artifact and scatter contribution which may prevent the use of CBCT as the primary imaging modality for radiotherapy treatment planning. The reconstruction algorithm needs to be modified further for improving the image quality and accuracy in HU values. However, our study with TG-119 and intensity modulated radiotherapy test targets shows that CBCT can be used for adaptive replanning as the recalculation of dose with the anisotropic analytical algorithm is in full accord

Variational cellular model of the molecular and crystal electronic structure

International Nuclear Information System (INIS)

Ferreira, L.G.; Leite, J.R.

1977-12-01

A variational version of the cellular method is developed to calculate the electronic structure of molecules and crystals. Due to the simplicity of the secular equation, the method is easy to be implemented. Preliminary calculations on the hydrogen molecular ion suggest that it is also accurate and of fast convergence [pt

Photonic band structure calculations using nonlinear eigenvalue techniques

International Nuclear Information System (INIS)

Spence, Alastair; Poulton, Chris

2005-01-01

This paper considers the numerical computation of the photonic band structure of periodic materials such as photonic crystals. This calculation involves the solution of a Hermitian nonlinear eigenvalue problem. Numerical methods for nonlinear eigenvalue problems are usually based on Newton's method or are extensions of techniques for the standard eigenvalue problem. We present a new variation on existing methods which has its derivation in methods for bifurcation problems, where bordered matrices are used to compute critical points in singular systems. This new approach has several advantages over the current methods. First, in our numerical calculations the new variation is more robust than existing techniques, having a larger domain of convergence. Second, the linear systems remain Hermitian and are nonsingular as the method converges. Third, the approach provides an elegant and efficient way of both thinking about the problem and organising the computer solution so that only one linear system needs to be factorised at each stage in the solution process. Finally, first- and higher-order derivatives are calculated as a natural extension of the basic method, and this has advantages in the electromagnetic problem discussed here, where the band structure is plotted as a set of paths in the (ω,k) plane

A multicenter study demonstrating discordant results from electronic prostate-specific antigen biochemical failure calculation systems

International Nuclear Information System (INIS)

Williams, Scott G.; Pickles, Tom; Kestin, Larry; Potters, Louis; Fearn, Paul; Smith, Ryan; Pratt, Gary

2006-01-01

Purpose: To evaluate the interobserver variation of four electronic biochemical failure (bF) calculators using three bF definitions. Methods and Materials: The data of 1200 men were analyzed using the electronic bF calculators of four institutions. Three bF definitions were examined for their concordance of bF identification across the centers: the American Society for Therapeutic Radiology and Oncology consensus definition (ACD), the lowest prostate-specific antigen (PSA) level to date plus 2 ng/mL (L2), and a threshold of 3 ng/mL (T3). Results: Unanimous agreement regarding bF status using the ACD, L2, and T3 definitions occurred in 87.3%, 96.4%, and 92.7% of cases, respectively. Using the ACD, 63% of the variation was from one institution, which allowed the bF status to be reversed if a PSA decline was seen after bF (PSA 'bounce'). A total of 270 men had an ACD bF time variation of >2 months across the calculators, and the 5-year freedom from bF rate was 49.8-60.9%. The L2 definition had a 20.5% rate of calculated bF times; which varied by >2 months (median, 6.4; range, 2.1-75.6) and a corresponding 5-year freedom from bF rate of 55.9-61.0%. The T3 definition had a 2.0% range in the 5-year freedom from bF. Fifteen definition interpretation variations were identified. Conclusion: Reported bF results vary not only because of bF definition differences, but because of variations in how those definitions are written into computer-based calculators, with multiple interpretations most prevalent for the ACD. An algorithm to avoid misinterpretations is proposed for the L2 definition. A verification system to guarantee consistent electronic bF results requires development

Variational iteration method for one dimensional nonlinear thermoelasticity

International Nuclear Information System (INIS)

Sweilam, N.H.; Khader, M.M.

2007-01-01

This paper applies the variational iteration method to solve the Cauchy problem arising in one dimensional nonlinear thermoelasticity. The advantage of this method is to overcome the difficulty of calculation of Adomian's polynomials in the Adomian's decomposition method. The numerical results of this method are compared with the exact solution of an artificial model to show the efficiency of the method. The approximate solutions show that the variational iteration method is a powerful mathematical tool for solving nonlinear problems

Alize 3 - first critical experiment for the franco-german high flux reactor - calculations

International Nuclear Information System (INIS)

Scharmer, K.

1969-01-01

The results of experiments in the light water cooled D 2 O reflected critical assembly ALIZE III have been compared to calculations. A diffusion model was used with 3 fast and epithermal groups and two overlapping thermal groups, which leads to good agreement of calculated and measured power maps, even in the case of strong variations of the neutron spectrum in the core. The difference of calculated and measured k eff was smaller than 0.5 per cent δk/k. Calculations of void and structure material coefficients of the reactivity of 'black' rods in the reflector, of spectrum variations (Cd-ratio, Pu-U-ratio) and to the delayed photoneutron fraction in the D 2 O reflector were made. Measurements of the influence of beam tubes on reactivity and flux distribution in the reflector were interpreted with regard to an optimum beam tube arrangement for the Franco- German High Flux Reactor. (author) [fr

Calculations of polarizabilities and hyperpolarizabilities for the Be+ ion

International Nuclear Information System (INIS)

Tang Liyan; Zhang Junyi; Mitroy, J.; Yan Zongchao; Shi Tingyun; Babb, James F.

2009-01-01

The polarizabilities and hyperpolarizabilities of the Be + ion in the 2 2 S state and the 2 2 P state are determined. Calculations are performed using two independent methods: (i) variationally determined wave functions using Hylleraas basis set expansions and (ii) single electron calculations utilizing a frozen-core Hamiltonian. The first few parameters in the long-range interaction potential between a Be + ion and a H, He, or Li atom, and the leading parameters of the effective potential for the high-L Rydberg states of beryllium were also computed. All the values reported are the results of calculations close to convergence. Comparisons are made with published results where available.

Calculation Methods for Wallenius’ Noncentral Hypergeometric Distribution

DEFF Research Database (Denmark)

Fog, Agner

2008-01-01

Two different probability distributions are both known in the literature as "the" noncentral hypergeometric distribution. Wallenius' noncentral hypergeometric distribution can be described by an urn model without replacement with bias. Fisher's noncentral hypergeometric distribution...... is the conditional distribution of independent binomial variates given their sum. No reliable calculation method for Wallenius' noncentral hypergeometric distribution has hitherto been described in the literature. Several new methods for calculating probabilities from Wallenius' noncentral hypergeometric...... distribution are derived. Range of applicability, numerical problems, and efficiency are discussed for each method. Approximations to the mean and variance are also discussed. This distribution has important applications in models of biased sampling and in models of evolutionary systems....

Theoretical study of the F2 molecule using the variational cellular method

International Nuclear Information System (INIS)

Lima, M.A.P.; Leite, J.R.; Fazzio, A.

1981-02-01

Variational Cellular Method calculations for F 2 have been carried out at several internuclear distances. The ground and excited state potential curves are presented. The overall agreement between the VCM results and ab initio calculations is fairly good. (Author) [pt

Calculations of energy levels and electromagnetic properties for tellurium pair isotopes, by unified method

International Nuclear Information System (INIS)

Teixeira, R.R.P.

1988-01-01

Calculations with the Unified Model (vibrator coupled to two particles), of the energy levels and the eletromagnetic properties have been performed and compared with the twelve pair isotopes from tellurium with A between 112 and 134. The results were analysed using as particles interaction: pairing and SDI (Surface Delta Interaction). The SDI and 3 fonons collective states were used in the fittings, and a syntematic comparison between the theoretical and experimental results was made. The dependence of the results with the model parameters was determined, through large variation sof them. Calculations using 4 fonons have been made, and the importance of the introduced variations in the results was discussed. Calculations have been made in the VAX Computer of the Pelletron at IFUSP. (author) [pt

Calculating computer-generated optical elements to produce arbitrary intensity distributions

International Nuclear Information System (INIS)

Findlay, S.; Nugent, K.A.; Scholten, R.E.

2000-01-01

Full text: We describe preliminary investigation into using a computer to generate optical elements (CGOEs) with phase-only variation, that will produce an arbitrary intensity distribution in a given image plane. An iterative calculation cycles between the CGOE and the image plane and modifies each according to the appropriate constraints. We extend this to the calculation of defined intensity distributions in two separated planes by modifying both phase and intensity at the CGOE

Parametric roll due to hull instantaneous volumetric changes and speed variations

DEFF Research Database (Denmark)

Vidic-Perunovic, Jelena; Jensen, Jørgen Juncher

2009-01-01

Parametric roll of a containership in head sea condition has been studied in the paper. A time domain routine for GZ righting arm calculation based on exact underwater hull geometry has been implemented into a two-degree-of-freedom procedure for roll response calculation. The speed variation due...

Variational principles for dissipative waves

Science.gov (United States)

Dodin, I. Y.; Ruiz, D. E.

2016-10-01

Variational methods are a powerful tool in plasma theory. However, their applications are typically restricted to conservative systems or require doubling of variables, which often contradicts the purpose of the variational approach altogether. We show that these restrictions can be relaxed for some classes of dynamical systems that are of practical interest in plasma physics, particularly including dissipative plasma waves. Applications will be discussed to calculating dispersion relations and modulational dynamics of individual plasma waves and wave ensembles. The work was supported by the NNSA SSAA Program through DOE Research Grant No. DE-NA0002948, by the U.S. DOE through Contract No. DE-AC02-09CH11466, and by the U.S. DOD NDSEG Fellowship through Contract No. 32-CFR-168a.

Hybrid variational principles and synthesis method for finite element neutron transport calculations

International Nuclear Information System (INIS)

Ackroyd, R.T.; Nanneh, M.M.

1990-01-01

A family of hybrid variational principles is derived using a generalised least squares method. Neutron conservation is automatically satisfied for the hybrid principles employing two trial functions. No interfaces or reflection conditions need to be imposed on the independent even-parity trial function. For some hybrid principles a single trial function can be employed by relating one parity trial function to the other, using one of the parity transport equation in relaxed form. For other hybrid principles the trial functions can be employed sequentially. Synthesis of transport solutions, starting with the diffusion theory approximation, has been used as a way of reducing the scale of the computation that arises with established finite element methods for neutron transport. (author)

Inter-practice variation in diagnosing hypertension and diabetes mellitus: a cross-sectional study in general practice

NARCIS (Netherlands)

Nielen, M.M.J.; Schellevis, F.G.; Verheij, R.A.

2009-01-01

BACKGROUND: Previous studies of inter-practice variation of the prevalence of hypertension and diabetes mellitus showed wide variations between practices. However, in these studies inter-practice variation was calculated without controlling for clustering of patients within practices and without

Inter-practice variation in diagnosing hypertension and diabetes mellitus: a cross-sectional study in general practice.

NARCIS (Netherlands)

Nielen, M.M.J.; Schellevis, F.G.; Verheij, R.A.

2009-01-01

BACKGROUND: Previous studies of inter-practice variation of the prevalence of hypertension and diabetes mellitus showed wide variations between practices. However, in these studies inter-practice variation was calculated without controlling for clustering of patients within practices and without

Research on calculation of mixing fraction for natural uranium equivalent fuel

International Nuclear Information System (INIS)

Huang Shien; Wang Lianjie; Wei Yanqin; Li Qing; Zheng Jiye

2013-01-01

Based on the first-order perturbation theory and reasonable approximations, the calculation method of recycled uranium (RU) and depleted uranium (DU) mixing fraction for natural uranium equivalent (NUE) fuel was studied, so the equivalence between NUE fuel and natural uranium (NU) fuel was assured. The adopted calculation method accurately takes the variation of micro cross sections alone with fuel depletion into account. A computer code named ALPHA was programmed to execute the calculation procedure. Then the ALPHA code and the WIMS-AECL code compose a processing system, which is applicable to the mixing fraction calculation for heavy water reactor NUE fuel. The validation shows that the processing system can accurately calculate the mixing fraction for NUE fuel. (authors)

FABGEN, a transient power-generation and isotope birth rate calculator

International Nuclear Information System (INIS)

Roland, H.C.

1975-04-01

A description is given of the FABGEN program, a fast-running program for calculating fuel element power-generation rates and selected fission product birth rates in a known neutron flux as functions of time. A first forward difference calculation is used, and the time step is one day. Provisions are made for including various fuel element lengths, variation of thermal flux with time, and use of different fertile isotopes. Five different fission products may be specified for birth-rate calculations. A daily summary may be output, or totals by days may be accumulated for final output. (U.S.)

Monte Carlo calculations of few-body and light nuclei

International Nuclear Information System (INIS)

Wiringa, R.B.

1992-01-01

A major goal in nuclear physics is to understand how nuclear structure comes about from the underlying interactions between nucleons. This requires modelling nuclei as collections of strongly interacting particles. Using realistic nucleon-nucleon potentials, supplemented with consistent three-nucleon potentials and two-body electroweak current operators, variational Monte Carlo methods are used to calculate nuclear ground-state properties, such as the binding energy, electromagnetic form factors, and momentum distributions. Other properties such as excited states and low-energy reactions are also calculable with these methods

Biosphere modelling for a HLW repository - scenario and parameter variations

International Nuclear Information System (INIS)

Grogan, H.

1985-03-01

In Switzerland high-level radioactive wastes have been considered for disposal in deep-lying crystalline formations. The individual doses to man resulting from radionuclides entering the biosphere via groundwater transport are calculated. The main recipient area modelled, which constitutes the base case, is a broad gravel terrace sited along the south bank of the river Rhine. An alternative recipient region, a small valley with a well, is also modelled. A number of parameter variations are performed in order to ascertain their impact on the doses. Finally two scenario changes are modelled somewhat simplistically, these consider different prevailing climates, namely tundra and a warmer climate than present. In the base case negligibly low doses to man in the long term, resulting from the existence of a HLW repository have been calculated. Cs-135 results in the largest dose (8.4E-7 mrem/y at 6.1E+6 y) while Np-237 gives the largest dose from the actinides (3.6E-8 mrem/y). The response of the model to parameter variations cannot be easily predicted due to non-linear coupling of many of the parameters. However, the calculated doses were negligibly low in all cases as were those resulting from the two scenario variations. (author)

Efficient pseudospectral methods for density functional calculations

International Nuclear Information System (INIS)

Murphy, R. B.; Cao, Y.; Beachy, M. D.; Ringnalda, M. N.; Friesner, R. A.

2000-01-01

Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head-Gordan J-engine analytic integral evaluation. The details of the methodology are discussed and performance evaluations presented for larger molecules within the context of DFT energy and gradient calculations. (c) 2000 American Institute of Physics

A New Calculation Method of Dynamic Kill Fluid Density Variation during Deep Water Drilling

Directory of Open Access Journals (Sweden)

Honghai Fan

2017-01-01

Full Text Available There are plenty of uncertainties and enormous challenges in deep water drilling due to complicated shallow flow and deep strata of high temperature and pressure. This paper investigates density of dynamic kill fluid and optimum density during the kill operation process in which dynamic kill process can be divided into two stages, that is, dynamic stable stage and static stable stage. The dynamic kill fluid consists of a single liquid phase and different solid phases. In addition, liquid phase is a mixture of water and oil. Therefore, a new method in calculating the temperature and pressure field of deep water wellbore is proposed. The paper calculates the changing trend of kill fluid density under different temperature and pressure by means of superposition method, nonlinear regression, and segment processing technique. By employing the improved model of kill fluid density, deep water kill operation in a well is investigated. By comparison, the calculated density results are in line with the field data. The model proposed in this paper proves to be satisfactory in optimizing dynamic kill operations to ensure the safety in deep water.

Calculating additional shielding requirements in diagnostics X-ray departments by computer

International Nuclear Information System (INIS)

Rahimi, A.

2004-01-01

This report provides an extension of an existing method for the calculation of the barrier thickness required to reduce the three types of radiation exposure emitted from the source, the primary, secondary and leakage radiation, to a specified weekly design limit (MPD). Since each of these three types of radiation are of different beam quality, having different shielding requirements, NCRP 49 has provided means to calculate the necessary protective barrier thickness for each type of radiation individually. Additionally, barrier requirements specified using the techniques stated at NCRP 49, show enormous variations among users. Part of the variations is due to different assumptions made regarding the use of the examined room and the characteristics of adjoining space. Many of the differences result from the difficulty of accurately relating information from the calculations to graphs and tables involved in the calculation process specified by this report. Moreover, the latest technological developments such as mammography are not addressed and attenuation data for three-phase generators, that are most widely used today, is not provided. The design of shielding barriers in diagnostic X-ray departments generally follow the ALARA principle. That means that, in practice, the exposure levels are kept 'as low as reasonably achievable', taking into account economical and technical factors. Additionally, the calculation of barrier requirements includes many uncertainties (e.g. the workload, the actual kVp used etc.). (author)

Calculation of dose for β point and sphere sources in soft tissue

International Nuclear Information System (INIS)

Sun Fuyin; Yuan Shuyu; Tan Jian

1999-01-01

Objective: To compare the results of the distribution of dose rate calculated by three typical methods for point source and sphere source of β nuclide. Methods: Calculating and comparing the distributions of dose rate from 32 P β point and sphere sources in soft tissue calculated by the three methods published in references, [1]. [2] and [3], respectively. Results: For the point source of 3.7 x 10 7 Bq (1mCi), the variations of the calculation results of the three formulas are within 10% if r≤0.35 g/cm 2 , r being the distance from source, and larger than 10% if r > 0.35 g/cm 2 . For the sphere source whose volume is 50 μl and activity is 3.7 x 10 7 Bq(1 mCi), the variations are within 10% if z≤0.15 g/cm 2 , z being the distance from the surface of the sphere source to a point outside the sphere. Conclusion: The agreement of the distributions of the dose rate calculated by the three methods mentioned above for point and sphere β source are good if the distances from point source or the surface of sphere source to the points observed are small, and poor if they are large

Sliding Window Technique for Calculating System LOLP Contributions of Wind Power Plants

International Nuclear Information System (INIS)

Milligan, M. R.

2001-01-01

Conventional electric power generation models do not typically recognize the probabilistic nature of the power variations from wind plants. Most models allow for an accurate hourly representation of wind power output, but do not incorporate any probabilistic assessment of whether the given level of wind power will vary from its expected value. The technique presented in this paper uses this variation to calculate an effective forced-outage rate for wind power plants (EFORW). Depending on the type of wind regime undergoing evaluation, the length and diurnal characteristics of a sliding time window can be adjusted so that the EFORW is based on an appropriate time scale. The algorithm allows us to calculate the loss-of-load probability (LOLP) on an hourly basis, fully incorporating the variability of the wind resource into the calculation. This makes it possible to obtain a more accurate assessment of reliability of systems that include wind generation when system reliability is a concern

New model for mines and transportation tunnels external dose calculation using Monte Carlo simulation

International Nuclear Information System (INIS)

Allam, Kh. A.

2017-01-01

In this work, a new methodology is developed based on Monte Carlo simulation for tunnels and mines external dose calculation. Tunnels external dose evaluation model of a cylindrical shape of finite thickness with an entrance and with or without exit. A photon transportation model was applied for exposure dose calculations. A new software based on Monte Carlo solution was designed and programmed using Delphi programming language. The variation of external dose due to radioactive nuclei in a mine tunnel and the corresponding experimental data lies in the range 7.3 19.9%. The variation of specific external dose rate with position in, tunnel building material density and composition were studied. The given new model has more flexible for real external dose in any cylindrical tunnel structure calculations. (authors)

Variational derivation of the simplified P2 equations with boundary and interface conditions

International Nuclear Information System (INIS)

Tomasevic, D.I.; Larsen, E.W.

1995-01-01

The Simplified P 2 (SP 2 ) approximation to the transport equation is derived using a variational principle. The variational analysis yields the SP 2 equations, together with interface and Marshak-like boundary conditions. Numerical calculations show that for problems in which the P 1 solution is a reasonably accurate approximation to the transport solution, the corresponding SP 2 Solution is generally more accurate than the P 1 solution, for calculating integral quantities and detailed flux distributions, except in the close vicinity of material interfaces, where the SP 2 solution is discontinuous

Development and validation of continuous energy adjoint-weighted calculations

International Nuclear Information System (INIS)

Truchet, Guillaume

2015-01-01

A key issue in nowadays Reactor Physics is to propagate input data uncertainties (e.g. nuclear data, manufacturing tolerances, etc.) to nuclear codes final results (e.g. k(eff), reaction rate, etc.). In order to propagate uncertainties, one typically assumes small variations around a reference and evaluates at first sensitivity profiles. Problem is that nuclear Monte Carlo codes are not - or were not until very recently - able to straightforwardly process such sensitivity profiles, even thought they are considered as reference codes. First goal of this PhD thesis is to implement a method to calculate k(eff)-sensitivity profiles to nuclear data or any perturbations in TRIPOLI-4, the CEA Monte Carlo neutrons transport code. To achieve such a goal, a method has first been developed to calculate the adjoint flux using the Iterated Fission Probability (IFP) principle that states that the adjoint flux at a given phase space point is proportional to the neutron importance in a just critical core after several power iterations. Thanks to our developments, it has been made possible, for the fist time, to calculate the continuous adjoint flux for an actual and complete reactor core configuration. From that new feature, we have elaborated a new method able to forwardly apply the exact perturbation theory in Monte Carlo codes. Exact perturbation theory does not rely on small variations which makes possible to calculate very complex experiments. Finally and after a deep analysis of the IFP method, this PhD thesis also reproduces and improves an already used method to calculate adjoint weighted kinetic parameters as well as reference migrations areas. (author) [fr

Variational techniques in non-perturbative QCD

CERN Document Server

Kovner, Alex; Kovner, Alex

2004-01-01

We review attempts to apply the variational principle to understand the vacuum of non-abelian gauge theories. In particular, we focus on the method explored by Ian Kogan and collaborators, which imposes exact gauge invariance on the trial Gaussian wave functional prior to the minimization of energy. We describe the application of the method to a toy model -- confining compact QED in 2+1 dimensions -- where it works wonderfully and reproduces all known non-trivial results. We then follow its applications to pure Yang-Mills theory in 3+1 dimensions at zero and finite temperature. Among the results of the variational calculation are dynamical mass generation and the analytic description of the deconfinement phase transition.

Evaluation and validation of criticality codes for fuel dissolver calculations

International Nuclear Information System (INIS)

Santamarina, A.; Smith, H.J.; Whitesides, G.E.

1991-01-01

During the past ten years an OECD/NEA Criticality Working Group has examined the validity of criticality safety computational methods. International calculation tools which were shown to be valid in systems for which experimental data existed were demonstrated to be inadequate when extrapolated to fuel dissolver media. The spread of the results in the international calculation amounted to ± 12,000 pcm in the realistic fuel dissolver exercise n degrees 19 proposed by BNFL, and to ± 25,000 pcm in the benchmark n degrees 20 in which fissile material in solid form is surrounded by fissile material in solution. A theoretical study of the main physical parameters involved in fuel dissolution calculations was performed, i.e. range of moderation, variation of pellet size and the fuel double heterogeneity effect. The APOLLO/P IC method developed to treat latter effect, permits us to supply the actual reactivity variation with pellet dissolution and to propose international reference values. The disagreement among contributors' calculations was analyzed through a neutron balance breakdown, based on three-group microscopic reaction rates solicited from the participants. The results pointed out that fast and resonance nuclear data in criticality codes are not sufficiently reliable. Moreover the neutron balance analysis emphasized the inadequacy of the standard self-shielding formalism (NITAWL in the international SCALE package) to account for 238 U resonance mutual self-shielding in the pellet-fissile liquor interaction. Improvements in the up-dated 1990 contributions, as do recent complementary reference calculations (MCNP, VIM, ultrafine slowing-down CGM calculation), confirm the need to use rigorous self-shielding methods in criticality design-oriented codes. 6 refs., 11 figs., 3 tabs

The Calculation of ROE: Pedagogical Issues and Integrative Opportunities

Science.gov (United States)

Heinfeldt, Jeff; Rindler, Denise

2010-01-01

One of the most widely used measures of firm profitability and stockholder return is return-on-equity (ROE). However, depending upon an individual firm's financial decisions (for example, dividend policy) and an analyst's assumptions used for the ROE calculation, the results can vary significantly. This variation can create confusion for students…

Monte-Carlo calculations of light nuclei with the Reid potential

Energy Technology Data Exchange (ETDEWEB)

Lomnitz-Adler, J. (Universidad Nacional Autonoma de Mexico, Mexico City. Inst. de Fisica)

1981-01-01

A Monte-Carlo method is developed to calculate the binding energy and density distribution of the /sup 3/H and /sup 4/He nuclei for a variational wave function written as a symmetrized product of correlation operators. The upper bounds obtained with the Reid potential are -6.86 +- .08 and -22.9 +- .5 MeV respectively. The Coulomb interaction in /sup 4/He is ignored. The calculated density distributions have reasonable radii, but they do not show any dip at the center.

Monte-Carlo calculations of light nuclei with the Reid potential

International Nuclear Information System (INIS)

Lomnitz-Adler, J.

1981-01-01

A Monte-Carlo method is developed to calculate the binding energy and density distribution of the 3 H and 4 He nuclei for a variational wave function written as a symmetrized product of correlation operators. The upper bounds obtained with the Reid potential are -6.86 +- .08 and -22.9 +- .5 MeV respectively. The Coulomb interaction in 4 He is ignored. The calculated density distributions have reasonable radii, but they do not show any dip at the center. (author)

Calculation of three-dimensional groundwater transport using second-order moments

International Nuclear Information System (INIS)

Pepper, D.W.; Stephenson, D.E.

1987-01-01

Groundwater transport of contaminants from the F-Area seepage basin at the Savannah River Plant (SRP) was calculated using a three-dimensional, second-order moment technique. The numerical method calculates the zero, first, and second moment distributions of concentration within a cell volume. By summing the moments over the entire solution domain, and using a Lagrangian advection scheme, concentrations are transported without numerical dispersion errors. Velocities obtained from field tests are extrapolated and interpolated to all nodal points; a variational analysis is performed over the three-dimensional velocity field to ensure mass consistency. Transport predictions are calculated out to 12,000 days. 28 refs., 9 figs

The Variation Theorem Applied to H-2+: A Simple Quantum Chemistry Computer Project

Science.gov (United States)

Robiette, Alan G.

1975-01-01

Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)

Calculation of vapour pressures over mixed carbide fuels

International Nuclear Information System (INIS)

Joseph, M.; Mathews, C.K.

1988-01-01

Vapour pressure over the uranium-plutonium mixed carbide (Usub(l-p) Pusub(p C) was calculated in the temperature range of 1300-9000 for various compositions (p=0.1 to 0.7). Effects of variation of the sesquicarbide content were also studied. The principle of corresponding states was applied to UC and mixed carbides to obtain the equation of state. (author)

Study of the accuracy of radiation field calculations in media

International Nuclear Information System (INIS)

Bolyatko, V.V.; Vyrskij, M.Yu.; Ilyushkin, A.I.; Mashkovich, V.P.; Sakharov, V.K.; Stroganov, A.A.

1981-01-01

The sensitivity p of the radiation transport calculations to variations of input parameters Xsub(i) is theoretically analyzed, and the calculational errors induced by uncertainties of initial data are evaluated. Two calculational methods are considered: the direct substitution method using the ROZ-5 code and method using the linear perturbation theory. In order to calculate p(Xsub(i)) and bilinear convolutions of the conjugated transport equations the ZAKAT code has been developed. The calculations use the ZAKAT, ROZ-11 and APAMAKO-2F codes. As an example of practical use of the method proposed a shielding composition characteristic for fast reactors was analyzed. A plane monodirectional neutron beam of the BR-10 reactor falls onto a 5-layer stainless steel (1Kh18N10T)-carbon barrier. The sensitivily of the neutron dose absorbed in tissue to the cross sections of all the shielding constituents and to the source and detector representation functions has been calculated. A comparison of the calculations with experimental data proves the validity of the calculational method [ru

Importance of interlayer pair tunneling: A variational perspective

International Nuclear Information System (INIS)

Medhi, Amal; Basu, Saurabh

2011-01-01

We study the effect of interlayer pair tunneling in a bilayer superconductor where each layer is described by a two dimensional t-J model and the two layers are connected by the Josephson pair tunneling term. We study this model using a grand canonical variational Monte Carlo (GVMC) method, for which we develop a new algorithm to perform Monte Carlo simulation of a system with fluctuating particle number. The variational wavefunction is taken to be the product of two Gutzwiller projected d-wave BCS wavefunctions with variable particle densities, one for each layer. We calculate the energy of the above state as a function of the d-wave superconducting gap parameter, Δ. We find that the interlayer pair tunneling energy, E perpendicular shows interesting variation with Δ. E perpendicular tends to enhance the optimal value of Δ, thereby the superconducting pairing. However the magnitude of the tunneling energy is found to be too small to have any appreciable effect on the physical properties. While the result is supported by early experiments and hence may appear known to the community, the current work presents a new approach to the problem and confirms the diminished role of interlayer pair tunneling by directly calculating its contribution to superconducting condensation energy.

A four-layer model for calculating the dispersion and chemical conversion of pollutants in the atmosphere

International Nuclear Information System (INIS)

Nguyen, T.H.

1989-01-01

A four-layer model for the calculation of the propagation and chemical change of emitted pollutants in the ground level troposphere is presented. The following influences on the spreading of pollutants are considered: the height of the mixing layer, the orography, the horizontal and vertical advection, the horizontal and vertical diffusion, the diurnal variation of insolation, the source strength of the emissions of NO x , HC, SO 2 and CO. The knowledge of the wind field is an essential precondition for spreading calculations in the ground level troposphere. For the calculation of the wind field, a wind model is developed with the help of the variation calculation. The propagation and the chemical change of pollutants in the atmosphere in the Upper Rhine Graben are calculated for various atmospheric conditions and emission data. The influences of the wind power orography, the parametrization of the turbulent diffusion and the emission volume on the concentration of the photooxidants are studied in detail. (orig./KW) With 82 figs., 9 tabs [de

Custom auroral electrojet indices calculated by using MANGO value-added services

Science.gov (United States)

Bargatze, L. F.; Moore, W. B.; King, T. A.

2009-12-01

A set of computational routines called MANGO, Magnetogram Analysis for the Network of Geophysical Observatories, is utilized to calculate customized versions of the auroral electrojet indices, AE, AL, and AU. MANGO is part of an effort to enhance data services available to users of the Heliophysics VxOs, specifically for the Virtual Magnetospheric Observatory (VMO). The MANGO value-added service package is composed of a set of IDL routines that decompose ground magnetic field observations to isolate secular, diurnal, and disturbance variations of magnetic field disturbance, station-by-station. Each MANGO subroutine has been written in modular fashion to allow "plug and play"-style flexibility and each has been designed to account for failure modes and noisy data so that the programs will run to completion producing as much derived data as possible. The capabilities of the MANGO service package will be demonstrated through their application to the study of auroral electrojet current flow during magnetic substorms. Traditionally, the AE indices are calculated by using data from about twelve ground stations located at northern auroral zone latitudes spread longitudinally around the world. Magnetogram data are corrected for secular variation prior to calculating the standard version of the indices but the data are not corrected for diurnal variations. A custom version of the AE indices will be created by using the MANGO routines including a step to subtract diurnal curves from the magnetic field data at each station. The custom AE indices provide more accurate measures of auroral electrojet activity due to isolation of the sunstorm electrojet magnetic field signiture. The improvements in the accuracy of the custom AE indices over the tradition indices are largest during the northern hemisphere summer when the range of diurnal variation reaches its maximum.

Projection after variation in the finite-temperature Hartree-Fock-Bogoliubov approximation

Science.gov (United States)

Fanto, P.

2017-11-01

The finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation often breaks symmetries of the underlying many-body Hamiltonian. Restricting the calculation of the HFB partition function to a subspace with good quantum numbers through projection after variation restores some of the correlations lost in breaking these symmetries, although effects of the broken symmetries such as sharp kinks at phase transitions remain. However, the most general projection after variation formula in the finite-temperature HFB approximation is limited by a sign ambiguity. Here, I extend the Pfaffian formula for the many-body traces of HFB density operators introduced by Robledo [L. M. Robledo, Phys. Rev. C. 79, 021302(R) (2009), 10.1103/PhysRevC.79.021302] to eliminate this sign ambiguity and evaluate the more complicated many-body traces required in projection after variation in the most general HFB case. The method is validated through a proof-of-principle calculation of the particle-number-projected HFB thermal energy in a simple model.

Bounces and the calculation of quantum tunneling effects

International Nuclear Information System (INIS)

Liang, J.; Mueller-Kirsten, H.J.W.

1992-01-01

The imaginary part of the energy of the metastable ground state for the inverted double-well potential is calculated by using the path-integral method. The tunneling process is dominated by bounces. It is shown that the evaluation of the determinant of the second variation of the action at the bounce can be avoided, and that the imaginary part of the energy results directly from characteristic properties of the bounce itself, namely, the antisymmetry of its first time derivative under time reversal. The imaginary part of the result is in exact agreement with that of the well-known WKB calculation of Bender and Wu

Regularization in global sound equalization based on effort variation

DEFF Research Database (Denmark)

Stefanakis, Nick; Sarris, John; Jacobsen, Finn

2009-01-01

. Effort variation equalization involves modifying the conventional cost function in sound equalization, which is based on minimizing least-squares reproduction errors, by adding a term that is proportional to the squared deviations between complex source strengths, calculated independently for the sources......Sound equalization in closed spaces can be significantly improved by generating propagating waves that are naturally associated with the geometry, as, for example, plane waves in rectangular enclosures. This paper presents a control approach termed effort variation regularization based on this idea...

Variational-integral perturbation corrections of some lower excited states for hydrogen atoms in magnetic fields

International Nuclear Information System (INIS)

Yuan Lin; Zhou Ben-Hu; Zhao Yun-Hui; Xu Jun; Hai Wen-Hua

2012-01-01

A variational-integral perturbation method (VIPM) is established by combining the variational perturbation with the integral perturbation. The first-order corrected wave functions are constructed, and the second-order energy corrections for the ground state and several lower excited states are calculated by applying the VIPM to the hydrogen atom in a strong uniform magnetic field. Our calculations demonstrated that the energy calculated by the VIPM only shows a negative value, which indicates that the VIPM method is more accurate than the other methods. Our study indicated that the VIPM can not only increase the accuracy of the results but also keep the convergence of the wave functions

Genetic variation in natural honeybee populations, Apis mellifera capensis

Science.gov (United States)

Hepburn, Randall; Neumann, Peter; Radloff, Sarah E.

2004-09-01

Genetic variation in honeybee, Apis mellifera, populations can be considerably influenced by breeding and commercial introductions, especially in areas with abundant beekeeping. However, in southern Africa apiculture is based on the capture of wild swarms, and queen rearing is virtually absent. Moreover, the introduction of European subspecies constantly failed in the Cape region. We therefore hypothesize a low human impact on genetic variation in populations of Cape honeybees, Apis mellifera capensis. A novel solution to studying genetic variation in honeybee populations based on thelytokous worker reproduction is applied to test this hypothesis. Environmental effects on metrical morphological characters of the phenotype are separated to obtain a genetic residual component. The genetic residuals are then re-calculated as coefficients of genetic variation. Characters measured included hair length on the abdomen, width and length of wax plate, and three wing angles. The data show for the first time that genetic variation in Cape honeybee populations is independent of beekeeping density and probably reflects naturally occurring processes such as gene flow due to topographic and climatic variation on a microscale.

Variação da evapotranspiração de referência calculada em diferentes intervalos de tempo Variation of the reference evapotranspiration calculated for different times interval

Directory of Open Access Journals (Sweden)

Álvaro J. Back

2007-04-01

Full Text Available Valores de evapotranspiração de referência foram calculados em intervalos de um, cinco, dez, quinze dias e mensal. Foram utilizados dados meteorológicos da Estação Meteorológica de Urussanga - SC (latitude 28°31'S, longitude 49°19'W referentes ao período de 1981 a 2004. A evapotranspiração de referência foi calculada pelo método de Penman-Monteith com base nas médias das variáveis meteorológicas dos diferentes períodos estudados. Observou-se que não houve diferenças significativas nas médias de evapotranspiração calculadas nos diversos intervalos de tempo. No entanto, houve diferenças significativas na dispersão dos valores em torno da média. Para valores diários, foi obtido coeficiente de variação (C.V. entre 30 e 40%, e para valores mensais, variou entre 6% e 12%. Observou-se, também, que os dados de evapotranspiração se ajustaram à distribuição Beta, e assim foram estimados, para cada mês, os valores de evapotranspiração de referência com probabilidades de 5; 10; 25; 50; 75; 90 e 95%.Reference evapotranspiration values were calculated for time interval of one, five, ten, fifteen days and monthly. Meteorological series data from 1981 to 2004 from Urussanga Weather Station (latitude 28°31'S, longitude 49°19'W were used to calculate reference evapotranspiration with Penman-Monteith method with mean of meteorological variables for every time intervals. No difference was observed in average reference evapotranspiration computed in all time steps. However, some difference in variations of data around the average was observed. For daily value, the variation coefficient varies from 30 to 40% and for monthly values de coefficient variation varied from 6 to 12%. It was observed that the reference evapotranspirations adjusted very well to Beta distribution probability, and the reference evapotranspiration with probability of 5; 10; 25; 50; 75; 90 e 95% was estimated.

Variational method for lattice spectroscopy with ghosts

International Nuclear Information System (INIS)

Burch, Tommy; Hagen, Christian; Gattringer, Christof; Glozman, Leonid Ya.; Lang, C.B.

2006-01-01

We discuss the variational method used in lattice spectroscopy calculations. In particular we address the role of ghost contributions which appear in quenched or partially quenched simulations and have a nonstandard euclidean time dependence. We show that the ghosts can be separated from the physical states. Our result is illustrated with numerical data for the scalar meson

Hybrid reduced order modeling for assembly calculations

Energy Technology Data Exchange (ETDEWEB)

Bang, Youngsuk, E-mail: ysbang00@fnctech.com [FNC Technology, Co. Ltd., Yongin-si (Korea, Republic of); Abdel-Khalik, Hany S., E-mail: abdelkhalik@purdue.edu [Purdue University, West Lafayette, IN (United States); Jessee, Matthew A., E-mail: jesseema@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Mertyurek, Ugur, E-mail: mertyurek@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States)

2015-12-15

Highlights: • Reducing computational cost in engineering calculations. • Reduced order modeling algorithm for multi-physics problem like assembly calculation. • Non-intrusive algorithm with random sampling. • Pattern recognition in the components with high sensitive and large variation. - Abstract: While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.

Hybrid reduced order modeling for assembly calculations

International Nuclear Information System (INIS)

Bang, Youngsuk; Abdel-Khalik, Hany S.; Jessee, Matthew A.; Mertyurek, Ugur

2015-01-01

Highlights: • Reducing computational cost in engineering calculations. • Reduced order modeling algorithm for multi-physics problem like assembly calculation. • Non-intrusive algorithm with random sampling. • Pattern recognition in the components with high sensitive and large variation. - Abstract: While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.

Low-energy calculations for nuclear photodisintegration

Directory of Open Access Journals (Sweden)

Deflorian S.

2016-01-01

Full Text Available In the Standard Solar Model a central role in the nucleosynthesis is played by reactions of the kind XZ1A11+XZ2A22→YZ1+Z2A1+A2+γ${}_{{Z_1}}^{{A_1}}{X_1} + {}_{{Z_2}}^{{A_2}}{X_2} \\to {}_{{Z_1} + {Z_2}}^{{A_1} + {A_2}}Y + \\gamma $, which enter the proton-proton chains. These reactions can also be studied through the inverse photodisintegration reaction. One option is to use the Lorentz Integral Transform approach, which transforms the continuum problem into a bound state-like one. A way to check the reliability of such methods is a direct calculation, for example using the Kohn Variational Principle to obtain the scattering wave function and then directly calculate the response function of the reaction.

Abs-initio, Predictive Calculations for Optoelectronic and Advanced Materials Research

Science.gov (United States)

Bagayoko, Diola

2010-10-01

Most density functional theory (DFT) calculations find band gaps that are 30-50 percent smaller than the experimental ones. Some explanations of this serious underestimation by theory include self-interaction and the derivative discontinuity of the exchange correlation energy. Several approaches have been developed in the search for a solution to this problem. Most of them entail some modification of DFT potentials. The Green function and screened Coulomb approximation (GWA) is a non-DFT formalism that has led to some improvements. Despite these efforts, the underestimation problem has mostly persisted in the literature. Using the Rayleigh theorem, we describe a basis set and variational effect inherently associated with calculations that employ a linear combination of atomic orbitals (LCAO) in a variational approach of the Rayleigh-Ritz type. This description concomitantly shows a source of large underestimation errors in calculated band gaps, i.e., an often dramatic lowering of some unoccupied energies on account of the Rayleigh theorem as opposed to a physical interaction. We present the Bagayoko, Zhao, and Williams (BZW) method [Phys. Rev. B 60, 1563 (1999); PRB 74, 245214 (2006); and J. Appl. Phys. 103, 096101 (2008)] that systematically avoids this effect and leads (a) to DFT and LDA calculated band gaps of semiconductors in agreement with experiment and (b) theoretical predictions of band gaps that are confirmed by experiment. Unlike most calculations, BZW computations solve, self-consistently, a system of two coupled equations. DFT-BZW calculated effective masses and optical properties (dielectric functions) also agree with measurements. We illustrate ten years of success of the BZW method with its results for GaN, C, Si, 3C-SIC, 4H-SiC, ZnO, AlAs, Ge, ZnSe, w-InN, c-InN, InAs, CdS, AlN and nanostructures. We conclude with potential applications of the BZW method in optoelectronic and advanced materials research.

CALCULATIONS OF DOUBLE IMPURITY DIFFUSION IN INTEGRATED CIRCUIT PRODUCTION

Directory of Open Access Journals (Sweden)

V. A. Bondarev

2005-01-01

Full Text Available Analytical formulae for calculating simultaneous diffusion of two impurities in silicon are presented. The formulae are based on analytical solutions of diffusion equations that have been obtained for the first time by the author while using some special mathematical functions. In contrast to usual formal mathematical approaches, new functions are determined in the process of investigation of real physical models. Algorithms involve some important relations from thermodynamics of irreversible processes and also variational thermodynamic functionals that were previously obtained by the author for transfer processes. Calculations considerably reduce the time required for development of new integrated circuits. 

A new method for the automatic calculation of prosody

International Nuclear Information System (INIS)

GUIDINI, Annie

1981-01-01

An algorithm is presented for the calculation of the prosodic parameters for speech synthesis. It uses the melodic patterns, composed of rising and falling slopes, suggested by G. CAELEN, and rests on: 1. An analysis into units of meaning to determine a melodic pattern 2. the calculation of the numeric values for the prosodic variations of each syllable; 3. The use of a table of vocalic values for the three parameters for each vowel according to the consonantal environment and of a table of standard duration for consonants. This method was applied in the 'SARA' program of synthesis with satisfactory results. (author) [fr

Stability Analysis and Variational Integrator for Real-Time Formation Based on Potential Field

Directory of Open Access Journals (Sweden)

Shengqing Yang

2014-01-01

Full Text Available This paper investigates a framework of real-time formation of autonomous vehicles by using potential field and variational integrator. Real-time formation requires vehicles to have coordinated motion and efficient computation. Interactions described by potential field can meet the former requirement which results in a nonlinear system. Stability analysis of such nonlinear system is difficult. Our methodology of stability analysis is discussed in error dynamic system. Transformation of coordinates from inertial frame to body frame can help the stability analysis focus on the structure instead of particular coordinates. Then, the Jacobian of reduced system can be calculated. It can be proved that the formation is stable at the equilibrium point of error dynamic system with the effect of damping force. For consideration of calculation, variational integrator is introduced. It is equivalent to solving algebraic equations. Forced Euler-Lagrange equation in discrete expression is used to construct a forced variational integrator for vehicles in potential field and obstacle environment. By applying forced variational integrator on computation of vehicles' motion, real-time formation of vehicles in obstacle environment can be implemented. Algorithm based on forced variational integrator is designed for a leader-follower formation.

Study of the Cl2 molecule by the variational cellular method

International Nuclear Information System (INIS)

Rosato, A.; Lima, M.A.P.

1984-01-01

A self-consistent calculation based on the Variational Cellular Method is performed on the Cl 2 molecule. The results obtained for the ground state potential curve and the first excited state, the dissociation energy, the molecular orbital energies and other related parameters are compared with other methods of calculations and with available data and the agreement is satisfatory. (Author) [pt

共价键长的变化规律及计算%Variation Rule of Covalent Bond Length and Its Calculation Method

Institute of Scientific and Technical Information of China (English)

徐永群; 陈年友

2001-01-01

研究了共价键长的变化规律,提出了两个影响键长的参数,即配位体的半径与中心原子半径之比Rratio和由中心原子组成的基团的拓扑指数F2,用BP神经网络法逼近了50个、预测了11个简单无机分子中非含氢原子键的键长,其计算误差基本上在2pm以内。%The variation rule of covalent bond lengths is investigated.Two parameters which influence covalent bond lengths are presented: the radius ratio of the ligand to the centre atom and the topological index of the group of centre atom.With BP neural networks, 50 bond lengths have been approached and other 11 bond lengths have been forecasted. Errors of calculated bond lengths is almost within 2pm.

Calculation system for physical analysis of boiling water reactors

International Nuclear Information System (INIS)

Bouveret, F.

2001-01-01

Although Boiling Water Reactors generate a quarter of worldwide nuclear electricity, they have been only little studied in France. A certain interest now shows up for these reactors. So, the aim of the work presented here is to contribute to determine a core calculation methodology with CEA (Commissariat a l'Energie Atomique) codes. Vapour production in the reactor core involves great differences in technological options from pressurised water reactor. We analyse main physical phenomena for BWR and offer solutions taking them into account. BWR fuel assembly heterogeneity causes steep thermal flux gradients. The two dimensional collision probability method with exact boundary conditions makes possible to calculate accurately the flux in BWR fuel assemblies using the APOLLO-2 lattice code but induces a very long calculation time. So, we determine a new methodology based on a two-level flux calculation. Void fraction variations in assemblies involve big spectrum changes that we have to consider in core calculation. We suggest to use a void history parameter to generate cross-sections libraries for core calculation. The core calculation code has also to calculate the depletion of main isotopes concentrations. A core calculation associating neutronics and thermal-hydraulic codes lays stress on points we still have to study out. The most important of them is to take into account the control blade in the different calculation stages. (author)

Variational method for inverting the Kohn-Sham procedure

International Nuclear Information System (INIS)

Kadantsev, Eugene S.; Stott, M.J.

2004-01-01

A procedure based on a variational principle is developed for determining the local Kohn-Sham (KS) potential corresponding to a given ground-state electron density. This procedure is applied to calculate the exchange-correlation part of the effective Kohn-Sham (KS) potential for the neon atom and the methane molecule

Calculation of control rods in rectangular reactor, and applications (1960); Calcul des barres de conteole dans un reacteur rectangulaire et applications (1960)

Energy Technology Data Exchange (ETDEWEB)

Goshen, S; Pazy, A [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1960-07-01

The aim of this report is to find a method for estimating the anti-reactivity of control rods perpendicular to the axis in a cylindrical pile. The paper is divided into two parts. In the first is given a method of calculating control rods in a rectangular pile, similar to the Nordheim-Scalettar method for cylindrical piles. As an example the formulas are given for the theories of one and two neutron groups, the generalisation for several groups being evident. In the second part we find by a variation method a formula for estimating the Laplacian of a pile, which may be divided into parallelepipeds for which the Laplacian are given. Finally, this formula is used to calculate the anti-reactivity of rods perpendicular to the axis in a cylindrical pile. (author) [French] Le but de ce rapport est de trouver une methode pour estimer l'antireactivite des barres de controle perpendiculaires a l'axe dans pile cylindrique. Le rapport se divise en deux parties. Dans la premiere nous donnons une methode de calcul des barres de controle dans une pile rectangulaire, analogue a la methode de Nordheim-Scalettar pour les piles cylindriques. A titre d'exemple, nous donnons les formules de theories a un et deux groupes de neutrons, la generalisation pour plusieurs groupes est evidente. Dans la deuxieme partie, nous trouvons, par une methode de variation, une formule qui permet d'estimer le laplacien d'une pile, qui peut etre divisee en parallelepipedes dont les laplaciens sont donnes. Nous utilisons enfin, cette formule pour calculer l'antireactivite des barres perpendiculaires a l'axe dans une pile cylindrique. (auteur)

Calculation of “LS-curves” for coincidence summing corrections in gamma ray spectrometry

Science.gov (United States)

Vidmar, Tim; Korun, Matjaž

2006-01-01

When coincidence summing correction factors for extended samples are calculated in gamma-ray spectrometry from full-energy-peak and total efficiencies, their variation over the sample volume needs to be considered. In other words, the correction factors cannot be computed as if the sample were a point source. A method developed by Blaauw and Gelsema takes the variation of the efficiencies over the sample volume into account. It introduces the so-called LS-curve in the calibration procedure and only requires the preparation of a single standard for each sample geometry. We propose to replace the standard preparation by calculation and we show that the LS-curves resulting from our method yield coincidence summing correction factors that are consistent with the LS values obtained from experimental data.

Calculation support for industrial production of cobalt-60 at Leningrad NPP

International Nuclear Information System (INIS)

Artemov, Vladimir; Elshin, Alexander; Ivanov, Alexander; Gorbunov, Evgeny; Ikonnikov, Roman; Pimenov, Alexander

2008-01-01

Cobalt-60 is industrially produced at the Leningrad NPP by irradiation of cobalt-59 in special-purpose facilities loaded into the RBMK reactor core (all 4 units). The paper describes calculation methods used to determine the current activity of cobalt in irradiation assemblies for their timely unloading. The described peculiarities of core calculation model account for continuous refueling, overloading of irradiation assemblies and individual thermohydraulics in each channel under variation of reactor power. Fuel burnup in the core is calculated with a time step of about 24 hours. The resulting values for cobalt activity and uncertainties are presented in the paper as well. Deviation of calculated cobalt activity from measured activity is within the experimental accuracy of 10% (at confidence probability of 0.95). (authors)

An axial calculation method for accurate two-dimensional PWR core simulation

International Nuclear Information System (INIS)

Grimm, P.

1985-02-01

An axial calculation method, which improves the agreement of the multiplication factors determined by two- and three-dimensional PWR neutronic calculations, is presented. The axial buckling is determined at each time point so as to reproduce the increase of the leakage due to the flattening of the axial power distribution and the effect of the axial variation of the group constants of the fuel on the reactivity is taken into account. The results of a test example show that the differences of k-eff and cycle length between two- and three-dimensional calculations, which are unsatisfactorily large if a constant buckling is used, become negligible if the results of the axial calculation are used in the two-dimensional core simulation. (Auth.)

Calculated Bulk Properties of the Actinide Metals

DEFF Research Database (Denmark)

Skriver, Hans Lomholt; Andersen, O. K.; Johansson, B.

1978-01-01

Self-consistent relativistic calculations of the electronic properties for seven actinides (Ac-Am) have been performed using the linear muffin-tin orbitals method within the atomic-sphere approximation. Exchange and correlation were included in the local spin-density scheme. The theory explains...... the variation of the atomic volume and the bulk modulus through the 5f series in terms of an increasing 5f binding up to plutonium followed by a sudden localisation (through complete spin polarisation) in americium...

Leakage Inductance Calculation for Planar Transformers with a Magnetic Shunt

DEFF Research Database (Denmark)

Zhang, Jun; Ouyang, Ziwei; Duffy, Maeve C.

2014-01-01

with a magnetic shunt by means of the stored magnetic energy in the primary and secondary sides of the transformer using the magnetomotive force (MMF) variation method, as well as the stored energy in the shunt based on the reluctance model. The detailed calculation method is described. Both the FEA simulation...

Hybrid Reduced Order Modeling Algorithms for Reactor Physics Calculations

Science.gov (United States)

Bang, Youngsuk

Reduced order modeling (ROM) has been recognized as an indispensable approach when the engineering analysis requires many executions of high fidelity simulation codes. Examples of such engineering analyses in nuclear reactor core calculations, representing the focus of this dissertation, include the functionalization of the homogenized few-group cross-sections in terms of the various core conditions, e.g. burn-up, fuel enrichment, temperature, etc. This is done via assembly calculations which are executed many times to generate the required functionalization for use in the downstream core calculations. Other examples are sensitivity analysis used to determine important core attribute variations due to input parameter variations, and uncertainty quantification employed to estimate core attribute uncertainties originating from input parameter uncertainties. ROM constructs a surrogate model with quantifiable accuracy which can replace the original code for subsequent engineering analysis calculations. This is achieved by reducing the effective dimensionality of the input parameter, the state variable, or the output response spaces, by projection onto the so-called active subspaces. Confining the variations to the active subspace allows one to construct an ROM model of reduced complexity which can be solved more efficiently. This dissertation introduces a new algorithm to render reduction with the reduction errors bounded based on a user-defined error tolerance which represents the main challenge of existing ROM techniques. Bounding the error is the key to ensuring that the constructed ROM models are robust for all possible applications. Providing such error bounds represents one of the algorithmic contributions of this dissertation to the ROM state-of-the-art. Recognizing that ROM techniques have been developed to render reduction at different levels, e.g. the input parameter space, the state space, and the response space, this dissertation offers a set of novel

Mesh requirements for neutron transport calculations

International Nuclear Information System (INIS)

Askew, J.R.

1967-07-01

Fine-structure calculations are reported for a cylindrical natural uranium-graphite cell using different solution methods (discrete ordinate and collision probability codes) and varying the spatial mesh. It is suggested that of formulations assuming the source constant in a mesh interval the differential approach is generally to be preferred. Due to cancellation between approximations made in the derivation of the finite difference equations and the errors in neglecting source variation, the discrete ordinate code gave a more accurate estimate of fine structure for a given mesh even for unusually coarse representations. (author)

Program for calculating multi-component high-intense ion beam transport

International Nuclear Information System (INIS)

Kazarinov, N.Yu.; Prejzendorf, V.A.

1985-01-01

The CANAL program for calculating transport of high-intense beams containing ions with different charges in a channel consisting of dipole magnets and quadrupole lenses is described. The equations determined by the method of distribution function momenta and describing coordinate variations of the local mass centres and r.m.s. transverse sizes of beams with different charges form the basis of the calculation. The program is adapted for the CDC-6500 and SM-4 computers. The program functioning is organized in the interactive mode permitting to vary the parameters of any channel element and quickly choose the optimum version in the course of calculation. The calculation time for the CDC-6500 computer for the 30-40 m channel at the integration step of 1 cm is about 1 min. The program is used for calculating the channel for the uranium ion beam injection from the collective accelerator into the heavy-ion synchrotron

Multilevel domain decomposition for electronic structure calculations

International Nuclear Information System (INIS)

Barrault, M.; Cances, E.; Hager, W.W.; Le Bris, C.

2007-01-01

We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure

Sensitivity of ultracold-atom scattering experiments to variation of the fine-structure constant

International Nuclear Information System (INIS)

Borschevsky, A.; Beloy, K.; Flambaum, V. V.; Schwerdtfeger, P.

2011-01-01

We present numerical calculations for cesium and mercury to estimate the sensitivity of the scattering length to the variation of the fine-structure constant α. The method used follows the ideas of Chin and Flambaum [Phys. Rev. Lett. 96, 230801 (2006)], where the sensitivity to the variation of the electron-to-proton mass ratio β was considered. We demonstrate that for heavy systems, the sensitivity to the variation of α is of the same order of magnitude as to the variation of β. Near narrow Feshbach resonances, the enhancement of the sensitivity may exceed nine orders of magnitude.

Calculation of nuclear reaction parameters with the generator co-ordinate method and their interpretation

International Nuclear Information System (INIS)

Beck, R.; Mihailovic, M.V.; Poljsak, M.

1980-05-01

Collisions between complex nuclei are described variationally in terms of the GCM with the aim to provide an evidence that it is a manageable calculational procedure. The variational principle of Kohn and Kato is used to derive the expression for the K matrix. The space of scattering states is spanned entirely by antisymmetrized products of shell model wave functions describing separate clusters; the generator coordinate is the separation between the two shell model potentials. Scattering boundary conditions are enforced by solving an integral equation for the channel GC amplitude in each open channel separately. The main part of evaluation of collision parameters is performed by calculating double integrals of a form factor between channel GC amplitudes. A theorem about a property of the form factors is proved which allows reduction of the amount of work needed to calculate double integrals. The application of the method to the elastic 3 H to 4 He scattering has shown the feasibility of the calculation. It is shown how an analysis of calculated scattering parameters and corresponding scattering states in terms of quasibound states enables one to make a consistent comparison with experiment and to extract some knowledge of the reaction mechanism. Finally a comparative list of the calculational procedures of the GCM and RGM for reactions is made. (author)

Spectral and diurnal variations in clear sky planetary albedo

Science.gov (United States)

Briegleb, B.; Ramanathan, V.

1982-01-01

Spectral and diurnal variations in the clear sky planetary albedo of the earth are calculated using a radiative transfer model to obtain January and July values for a 5 deg x 5 deg global grid. The model employs observed climatological values of temperatures, humidities, snow and sea-ice cover. The diurnal cycle of clear sky albedo is calculated in the following intervals: 0.2-0.5, 0.5-0.7, and 0.7-4 microns. Observed ozone distribution is specified as a function of latitude and season. The 0.2-0.5 micron spectral albedo is 10-20% higher than the total albedo for all latitudes because of Rayleigh scattering; the 0.5-0.7 micron albedo differs from the total albedo by 1-2% for most latitudes, while the 0.7-4 micron albedo is 5-10% lower than the total because of strong atmospheric absorption. Planetary albedo decreases from morning to local noon, with diurnal variations being particularly strong over water.

Projection-operator calculations of the lowest e(-)-He resonance

Science.gov (United States)

Berk, A.; Bhatia, A. K.; Junker, B. R.; Temkin, A.

1986-01-01

The 1s (2s)2:2S Schulz resonance of He(-) is investigated theoretically, applying the full projection-operator formalism developed by Temkin and Bhatia (1985) in a Rayleigh-Ritz variational calculation. The technique is described in detail, and results for five different approximations of the He target state are presented in a table. Good convergence is obtained, but it is found that even the best calculated value of the resonance is about 130 meV higher than the experimentally measured value of 19.367 + or - 0.007 eV (Brunt et al., 1977), a discrepancy attributed to the contribution of the shift in the Feshbach formalism.

Relativistic calculation of dielectronic recombination for He-like krypton

Institute of Scientific and Technical Information of China (English)

Shi Xi-Heng; Wang Yan-Sen; Chen Chong-Yang; Gu Ming-Feng

2005-01-01

Dielectronic recombination (DR) cross sections and rate coefficients of He-like Kr are calculated employing the relativistic flexible atomic code, in which autoionization rates are calculated based on the relativistic distorted-wave approximation and the configuration interaction is considered. The Auger and total radiative rates of some strong resonances are listed and compared with the results from multiconfiguration Dirac-Fock and Hebrew University Lawrence Livermore Atomic Code methods. The n-3 scaling law is checked and used to extrapolate rate coefficients. We also show the variation of DR branching ratio with different DR resonances or atomic number Z. The effect of radiative cascades on DR cross sections are studied.

Introducing MCgrid 2.0: Projecting cross section calculations on grids

Science.gov (United States)

Bothmann, Enrico; Hartland, Nathan; Schumann, Steffen

2015-11-01

MCgrid is a software package that provides access to interpolation tools for Monte Carlo event generator codes, allowing for the fast and flexible variation of scales, coupling parameters and PDFs in cutting edge leading- and next-to-leading-order QCD calculations. We present the upgrade to version 2.0 which has a broader scope of interfaced interpolation tools, now providing access to fastNLO, and features an approximated treatment for the projection of MC@NLO-type calculations onto interpolation grids. MCgrid 2.0 also now supports the extended information provided through the HepMC event record used in the recent SHERPA version 2.2.0. The additional information provided therein allows for the support of multi-jet merged QCD calculations in a future update of MCgrid.

MCNP calculation for calibration curve of X-ray fluorescence analysis

International Nuclear Information System (INIS)

Tan Chunming; Wu Zhifang; Guo Xiaojing; Xing Guilai; Wang Zhentao

2011-01-01

Due to the compositional variation of the sample, linear relationship between the element concentration and fluorescent intensity will not be well maintained in most X-ray fluorescence analysis. To overcome this, we use MCNP program to simulate fluorescent intensity of Fe (0∼100% concentration range) within binary mixture of Cr and O which represent typical strong absorption and weak absorption conditions respectively. The theoretic calculation shows that the relationship can be described as a curve determined by parameter p and value of p can be obtained with given absorption coefficient of substrate elements and element under detection. MCNP simulation results are consistent with theoretic calculation. Our research reveals that MCNP program can calculate the Calibration Curve of X-ray fluorescence very well. (authors)

Anomalous singularities in the complex Kohn variational principle of quantum scattering theory

International Nuclear Information System (INIS)

Lucchese, R.R.

1989-01-01

Variational principles for symmetric complex scattering matrices (e.g., the S matrix or the T matrix) based on the Kohn variational principle have been thought to be free from anomalous singularities. We demonstrate that singularities do exist for these variational principles by considering single and multichannel model problems based on exponential interaction potentials. The singularities are found by considering simultaneous variations in two nonlinear parameters in the variational calculation (e.g., the energy and the cutoff function for the irregular continuum functions). The singularities are found when the cutoff function for the irregular continuum functions extends over a range of the radial coordinate where the square-integrable basis set does not have sufficient flexibility. Effects of these singularities generally should not appear in applications of the complex Kohn method where a fixed variational basis set is considered and only the energy is varied

Calculation of oxygen distribution in uranium-plutonium oxide fuels during irradiation (programme CODIF)

International Nuclear Information System (INIS)

Moreno, A.; Sari, C.

1978-01-01

Radial gradients of oxygen to metal ratio, O/M, in uranium-plutonium oxide fuel pins, during irradiation and at the end of life, have been calculated on the basis of solid-state thermal diffusion using measured values of the heat of transport. A detailed computer model which includes the calculation of temperature profiles and the variation of the average O/M ratio as a function of burn-up is given. Calculations show that oxygen profiles are affected by the isotopic composition of the fuel, by the temperature profiles and by fuel-cladding interactions

Comparison Between Calculated and Measured Cross Section Changes in Natural Uranium Irradiated in NRX

Energy Technology Data Exchange (ETDEWEB)

Ahlstroem, P E

1961-03-15

It is desirable to obtain an experimental check of the reliability of the methods currently used to determine reactivity changes in a reactor and, with a view to meeting this requirement to some extent, a preliminary comparison has been made between calculated and measured cross-section changes in rods of natural uranium irradiated in NRX. The measurements were made at Harwell in the GLEEP reactor and a description has been given by, inter alia, Ward and Craig. The theory of the calculations, which is briefly described in this report, has been indicated by Littler. The investigation showed that the methods for calculating burn up used at present provides a good illustration of the long-term variations in isotope contents. A satisfactory agreement is obtained with experimental results when calculating apparent cross-section changes in uranium rods due to irradiation if the fission cross- section for {sup 239}Pu is set to 780 b. This is 34 b higher than the figure quoted in BNL - 325 (1958). However, in order to get a good idea as to whether the calculated long-term variations in reactivity really correspond to reality, it is necessary to make further investigations. For this reason the results quoted in this report should be regarded as preliminary.

Calculation of the self-consistent current distribution and coupling of an RF antenna array

International Nuclear Information System (INIS)

Ballico, M.; Puri, S.

1993-10-01

A self-consistent calculation of the antenna current distribution and fields in an axisymmetric cylindrical geometry for the ICRH antenna-plasma coupling problem is presented. Several features distinguish this calculation from other codes presently available. 1. Variational form: The formulation of the self consistent antenna current problem in a variational form allows good convergence and stability of the algorithm. 2. Multiple straps: Allows modelling of (a) the current distribution across the width of the strap (by dividing it up into sub straps) (b) side limiters and septum (c) antenna cross-coupling. 3. Analytic calculation of the antenna field and calculation of the antenna self-consistent current distribution, (given the surface impedance matrix) gives rapid calculation. 4. Framed for parallel computation on several different parallel architectures (as well as serial) gives a large speed improvement to the user. Results are presented for both Alfven wave heating and current drive antenna arrays, showing the optimal coupling to be achieved for toroidal mode numbers 8< n<10 for typical ASDEX upgrade plasmas. Simulations of the ASDEX upgrade antenna show the importance of the current distribution across the antenna and of image currents flowing in the side limiters, and an analysis of a proposed asymmetric ITER antenna is presented. (orig.)

The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides

International Nuclear Information System (INIS)

Wills, John M.; Mattsson, Ann E.

2012-01-01

Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

Calculation of the main neutron parameters of the IEA-R1 research reactor

International Nuclear Information System (INIS)

Ojima, Mario Katsuhiko

1977-01-01

The main neutron parameters of the research reactor IEA-R1 were calculated using computer programs to generate cross sections and criticality calculations. A calculation procedure based on the programs available in the Processing Center Data of IEA was established and centered in the HAMMER and CITATION system. A study was done in order to verify the validity and accuracy of the calculation method comparing the results with experimental data. Some operating parameters of the reactor, namely the distribution of neutron flux, the critical mass, the variation of the reactivity with the burning of fuel, and the dead time of the reactor were determined

Accurate density-functional calculations on large systems: Fullerenes and magnetic clusters

International Nuclear Information System (INIS)

Dunlap, B.I.

1996-01-01

Efforts to accurately compute all-electron density-functional energies for large molecules and clusters using Gaussian basis sets will be reviewed. The foundation of this effort, variational fitting, will be described and followed by three applications of the method. The first application concerns fullerenes. When first discovered, C 60 is quite unstable relative to the higher fullerenes. In addition, to raising questions about the relative abundance of the various fullerenes, this work conflicted with the then state-of-the art density-funcitonal calculations on crystalline graphite. Now high accuracy molecular and band structure calculations are in fairly good agreement. Second, we have used these methods to design transition metal clusters having the highest magnetic moment by maximizing the symmetry-required degeneracy of the one-electron orbitals. Most recently, we have developed accurate, variational generalized-gradient approximation (GGA) forces for use in geometry optimization of clusters and in molecular-dynamics simulations of friction. The GGA optimized geometries of a number of large clusters will be given

The Monte Carlo calculation of gamma family

International Nuclear Information System (INIS)

Shibata, Makio

1980-01-01

The method of the Monte Carlo calculation for gamma family was investigated. The effects of the variation of values or terms of parameters on observed quantities were studied. The terms taken for the standard calculation are the scaling law for the model, simple proton spectrum for primary cosmic ray, a constant cross section of interaction, zero probability of neutral pion production, and the bending of the curve of primary energy spectrum. This is called S model. Calculations were made by changing one of above mentioned parameters. The chamber size, the mixing of gamma and hadrons, and the family size were fitted to the practical ECC data. When the model was changed from the scaling law to the CKP model, the energy spectrum of the family was able to be expressed by the CKP model better than the scaling law. The scaling law was better in the symmetry around the family center. It was denied that primary cosmic ray mostly consists of heavy particles. The increase of the interaction cross section was necessary in view of the frequency of the families. (Kato, T.)

Calculations of hyperfine interactions in transition metal compounds in the local density approximation

International Nuclear Information System (INIS)

Guenzburger, D.J.R.

1982-01-01

A survey is made of some theoretical calculations of electrostatic and magnetic hyperfine interactions in transition metal compounds and complex irons. The molecular orbital methods considered are the Multiple Scattering and Discrete Variational, in which the local Xα approximation for the exchange interaction is employed. Emphasis is given to the qualitative informations, derived from the calculations, relating the hyperfine parameters to characteristics of the chemical bonds. (Author) [pt

Calculation of relativistic and isotope shifts in Mg I

International Nuclear Information System (INIS)

Berengut, J.C.; Flambaum, V.V.; Kozlov, M.G.

2005-01-01

We present an ab initio method of calculation of the isotope and relativistic shifts in atoms with a few valence electrons. It is based on an energy calculation involving the combination of the configuration-interaction method and many-body perturbation theory. This work is motivated by analyses of quasar absorption spectra that suggest that the fine-structure constant α was smaller at an early epoch. Relativistic shifts are needed to measure this variation of α, while isotope shifts are needed to resolve systematic effects in this study. The isotope shifts can also be used to measure isotopic abundances in gas clouds in the early universe, which are needed to study nuclear reactions in stars and supernovae and test models of chemical evolution. This paper shows that the isotope shift in magnesium can be calculated to very high precision using our method

Accurate first principles calculation of many-body interactions

International Nuclear Information System (INIS)

Tawa, G.J.; Moskowitz, J.W.; Schmidt, K.E.

1991-01-01

This paper reports on the electronic structure Schrodinger equation that is solved for the van der Waals complexes spin-polarized H 2 and H 3 , and the closed-shell systems He 2 and He 3 by Monte Carlo methods. Two types of calculations are performed, variational Monte Carlo, which gives an upper bound to the eigenvalue of the Schrodinger equation, and Green's function Monte Carlo, which can solve the Schrodinger equation exactly within statistical sampling errors. The simulations are carried out on an ETA-10 supercomputer, and already existing computer codes were extensively modified to ensure highly efficient coding. A major component of the computations was the development of highly optimized many-electron wave functions. The results from the variational Monte Carlo simulations are reported for both the two- and three-body interaction energies

Quantum Monte Carlo calculation of the Fermi-liquid parameters in the two-dimensional electron gas

International Nuclear Information System (INIS)

Kwon, Y.; Ceperley, D.M.; Martin, R.M.

1994-01-01

Excitations of the two-dimensional electron gas, including many-body effects, are calculated with a variational Monte Carlo method. Correlated sampling is introduced to calculate small energy differences between different excitations. The usual pair-product (Slater-Jastrow) trial wave function is found to lack certain correlations entirely so that backflow correlation is crucial. From the excitation energies calculated here, we determine Fermi-liquid parameters and related physical quantities such as the effective mass and the Lande g factor of the system. Our results for the effective mass are compared with previous analytic calculations

MCNP Code in Assessment of Variations of Effective Dose with Torso Adipose Tissue Thickness

International Nuclear Information System (INIS)

Massoud, E.

2005-01-01

The effective dose is the unite used in the field of radiation protection. It is a well defined doubly weighted uantity involving both physical and biological variables. Several factors may induce variation in the effective dose in different individuals of similar exposure data. One of these factors is the variation of adipose tissue thickness in different exposed individuals. This study essentially concenrs the assessment of the possible variation in the effective dose due to variation in the thickness of adipose tissue. The study was done using MCNP4b code to perform mathematical model of the human body depending on that given to the reference man developed by International Commission of Radiological Protection (ICRP), and calculate the effective dose with different thicknessess of adipose tissues. The study includes a comprehensive appraisal of the Monte Cario simulation, the Medical Internal Radiation Dose (MIRD) model for the human body, and the various mathematical considerations involved in the radiation dose calculations for the various pertinent parts of the human body. The radiation energies considered were 80 KeV, 300 KeV and I MeV, applying two exposure positions; anteroposterior (AP), postero-anterior (PA) with different adipose tissue thickness. This study is a theoretical approach based on detailed mathematical calculations of great precision that deals with all considerations involved in the mechanisms of radiation energy absorption in biological system depending on the variation in the densities of the particular in biological system depending on the variation in the densities of the particular tissues. The results obtained indicate that maximum decrease in effective dose occures with the lowest energy at 5cm adipose tissues thickeness for both AP and PA exposure positions. The results obtained were compared to similar work previsouly done using MCNP4 b showing very good agreement

A sensitivity study on neutron flux variation due to 10B concentration in dose calculation for BNCT

International Nuclear Information System (INIS)

Jung, Sang Hoon

2006-02-01

The effects of inclusion of 10 B concentration on neutron flux and dose in dose calculation were studied. In order to provide the quantitative effects of inclusion of 10 B concentrations on depressions of neutron and photon flux and dose, the fluxes and doses with voxel head phantoms for various 10 B concentrations homogeneously distributed were calculated by using MCNPX simulations. A lithium target system and beam shaping assembly, which have been developed at the Hanyang University, were used as epithermal neutron beam. The calculation results show that the neutron flux at the center of the head phantom decreases by approximately 5.4% per 10 ppm of 10 B concentration in comparison with the neutron flux in the case of boron-free. It was also observed that the tissue dose at the center of the head phantom is depressed by approximately 4.7% per 10 ppm of the 10 B concentration and the tumor dose by approximately 5.3% per 10 ppm. According to depth of tumors, it was observed that the depressions of the doses in the tumors are ranged in 3.7 ∼ 9.2%. The dose calculations in the case of boron-free show that it is overestimated in comparison with the dose calculations in the cases of the inclusion of 10 B concentrations for the normal tissue and the tumors. Therefore, in dose calculation for BNCT, the depressions of neutron flux and dose should be considered. The results in this study are available to setting up the depression ratios which can be used for converting neutron and gamma fluxes and doses in phantom with boron free into the fluxes and doses in phantom with inclusion of 10 B concentrations in treatment. It is expected that the depression ratios is practicable to dose evaluation for BNCT

Study of the methodology for sensitivity calculations of fast reactors integral parameters

International Nuclear Information System (INIS)

Renke, C.A.C.

1981-06-01

A study of the methodology for sensitivity calculations of integral parameters of fast reactors for the adjustment of multigroup cross sections is presented. A description of several existent methods and theories is given, with special emphasis being regarded to variational perturbation theory, integrant of the sensitivity code VARI-1D used in this work. Two calculational systems are defined and a set of procedures and criteria is structured gathering the necessary conditions for the determination of the sensitivity coefficients. These coefficients are then computed by both the direct method and the variational perturbation theory. A reasonable number of sensitivity coefficients are computed and analyzed for three fast critical assemblies, covering a range of special interest of the spectrum. These coefficients are determined for severa integral parameters, for the capture and fission cross sections of the U-238 and Pu-239, covering all the energy up to 14.5 MeV. The nuclear data used were obtained the CARNAVAL II calculational system of the Instituto de Engenharia Nuclear. An optimization for sensitivity computations in a chainned sequence of procedures is made, yielding the sensitivities in the energy macrogroups as the final stage. (Author) [pt

EPE fundamentals and impact of EUV: Will traditional design-rule calculations work in the era of EUV?

Science.gov (United States)

Gabor, Allen H.; Brendler, Andrew C.; Brunner, Timothy A.; Chen, Xuemei; Culp, James A.; Levinson, Harry J.

2018-03-01

The relationship between edge placement error, semiconductor design-rule determination and predicted yield in the era of EUV lithography is examined. This paper starts with the basics of edge placement error and then builds up to design-rule calculations. We show that edge placement error (EPE) definitions can be used as the building blocks for design-rule equations but that in the last several years the term "EPE" has been used in the literature to refer to many patterning errors that are not EPE. We then explore the concept of "Good Fields"1 and use it predict the n-sigma value needed for design-rule determination. Specifically, fundamental yield calculations based on the failure opportunities per chip are used to determine at what n-sigma "value" design-rules need to be tested to ensure high yield. The "value" can be a space between two features, an intersect area between two features, a minimum area of a feature, etc. It is shown that across chip variation of design-rule important values needs to be tested at sigma values between seven and eight which is much higher than the four-sigma values traditionally used for design-rule determination. After recommending new statistics be used for design-rule calculations the paper examines the impact of EUV lithography on sources of variation important for design-rule calculations. We show that stochastics can be treated as an effective dose variation that is fully sampled across every chip. Combining the increased within chip variation from EUV with the understanding that across chip variation of design-rule important values needs to not cause a yield loss at significantly higher sigma values than have traditionally been looked at, the conclusion is reached that across-wafer, wafer-to-wafer and lot-to-lot variation will have to overscale for any technology introducing EUV lithography where stochastic noise is a significant fraction of the effective dose variation. We will emphasize stochastic effects on edge placement

Validation of Calculations in a Digital Thermometer Firmware

Science.gov (United States)

Batagelj, V.; Miklavec, A.; Bojkovski, J.

2014-04-01

State-of-the-art digital thermometers are arguably remarkable measurement instruments, measuring outputs from resistance thermometers and/or thermocouples. Not only that they can readily achieve measuring accuracies in the parts-per-million range, but they also incorporate sophisticated algorithms for the transformation calculation of the measured resistance or voltage to temperature. These algorithms often include high-order polynomials, exponentials and logarithms, and must be performed using both standard coefficients and particular calibration coefficients. The numerical accuracy of these calculations and the associated uncertainty component must be much better than the accuracy of the raw measurement in order to be negligible in the total measurement uncertainty. In order for the end-user to gain confidence in these calculations as well as to conform to formal requirements of ISO/IEC 17025 and other standards, a way of validation of these numerical procedures performed in the firmware of the instrument is required. A software architecture which allows a simple validation of internal measuring instrument calculations is suggested. The digital thermometer should be able to expose all its internal calculation functions to the communication interface, so the end-user can compare the results of the internal measuring instrument calculation with reference results. The method can be regarded as a variation of the black-box software validation. Validation results on a thermometer prototype with implemented validation ability show that the calculation error of basic arithmetic operations is within the expected rounding error. For conversion functions, the calculation error is at least ten times smaller than the thermometer effective resolution for the particular probe type.

Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions

Science.gov (United States)

Schwenke, David W.; Haug, Kenneth; Zhao, Meishan; Truhlar, Donald G.; Sun, Yan

1988-01-01

The quantum mechanical problem of reactive or nonreactive scattering of atoms and molecules is formulated in terms of square-integrable basis sets with variational expressions for the reactance matrix. Several formulations involving expansions of the wave function (the Schwinger variational principle) or amplitude density (a generalization of the Newton variational principle), single-channel or multichannel distortion potentials, and primitive or contracted basis functions are presented and tested. The test results, for inelastic and reactive atom-diatom collisions, suggest that the methods may be useful for a variety of collision calculations and may allow the accurate quantal treatment of systems for which other available methods would be prohibitively expensive.

Time dependence, complex scaling, and the calculation of resonances in many-electron systems

International Nuclear Information System (INIS)

Nicolaides, C.A.; Beck, D.R.

1978-01-01

The theory deals with certain aspects of the formal properties of atomic and molecular highly excited nonstationary states and the problem of calculating their wave functions, energies, and widths. The conceptual framework is a decay theory based on the consistent definition and calculation of the t = 0 localized state, vertical bar psi 0 >. Given this framework, the following topics are treated: The variational calculation of psi 0 and E 0 using a previously published theory that generalized the projection operator approach to many-electron systems. The exact definition of the resonance energy. The possibility of bound states in the continuum. The relation of psi 0 to the resonance (Gamow) function psi and of the Hamiltonian to the rotated Hamiltonian H(theta) based on the notion of perturbation of boundary conditions in the asymptotic region. The variational calculation of real and complex energies employing matrix elements of H and H 2 with square-integrable and resonance functions. The mathematical structure of the time evolution of vertical bar psi 0 > and the possibility of observing nonexponential decays in certain autoionizing states that are very close to the ionization threshold. A many-body theory of atomic and molecular resonances that employs the coordinate rotation method. 107 references

Effects of Extreme Obliquity Variations on the Habitability of Exoplanets

Science.gov (United States)

Armstrong, J. C.; Barnes, R.; Domagal-Goldman, S.; Breiner, J.; Quinn, T. R.; Meadows, V. S.

2014-01-01

We explore the impact of obliquity variations on planetary habitability in hypothetical systems with high mutual inclination. We show that large-amplitude, high-frequency obliquity oscillations on Earth-like exoplanets can suppress the ice-albedo feedback, increasing the outer edge of the habitable zone. We restricted our exploration to hypothetical systems consisting of a solar-mass star, an Earth-mass planet at 1 AU, and 1 or 2 larger planets. We verified that these systems are stable for 108 years with N-body simulations and calculated the obliquity variations induced by the orbital evolution of the Earth-mass planet and a torque from the host star. We ran a simplified energy balance model on the terrestrial planet to assess surface temperature and ice coverage on the planet's surface, and we calculated differences in the outer edge of the habitable zone for planets with rapid obliquity variations. For each hypothetical system, we calculated the outer edge of habitability for two conditions: (1) the full evolution of the planetary spin and orbit and (2) the eccentricity and obliquity fixed at their average values. We recovered previous results that higher values of fixed obliquity and eccentricity expand the habitable zone, but we also found that obliquity oscillations further expand habitable orbits in all cases. Terrestrial planets near the outer edge of the habitable zone may be more likely to support life in systems that induce rapid obliquity oscillations as opposed to fixed-spin planets. Such planets may be the easiest to directly characterize with space-borne telescopes.

Effects of extreme obliquity variations on the habitability of exoplanets.

Science.gov (United States)

Armstrong, J C; Barnes, R; Domagal-Goldman, S; Breiner, J; Quinn, T R; Meadows, V S

2014-04-01

We explore the impact of obliquity variations on planetary habitability in hypothetical systems with high mutual inclination. We show that large-amplitude, high-frequency obliquity oscillations on Earth-like exoplanets can suppress the ice-albedo feedback, increasing the outer edge of the habitable zone. We restricted our exploration to hypothetical systems consisting of a solar-mass star, an Earth-mass planet at 1 AU, and 1 or 2 larger planets. We verified that these systems are stable for 10(8) years with N-body simulations and calculated the obliquity variations induced by the orbital evolution of the Earth-mass planet and a torque from the host star. We ran a simplified energy balance model on the terrestrial planet to assess surface temperature and ice coverage on the planet's surface, and we calculated differences in the outer edge of the habitable zone for planets with rapid obliquity variations. For each hypothetical system, we calculated the outer edge of habitability for two conditions: (1) the full evolution of the planetary spin and orbit and (2) the eccentricity and obliquity fixed at their average values. We recovered previous results that higher values of fixed obliquity and eccentricity expand the habitable zone, but we also found that obliquity oscillations further expand habitable orbits in all cases. Terrestrial planets near the outer edge of the habitable zone may be more likely to support life in systems that induce rapid obliquity oscillations as opposed to fixed-spin planets. Such planets may be the easiest to directly characterize with space-borne telescopes.

Impact of soil-structure interaction on the probabilistic frequency variation of concrete structures

International Nuclear Information System (INIS)

Hadjian, A.H.; Hamilton, C.W.

1975-01-01

Earthquake response of equipment in nuclear power plants is characterized by floor response spectra. Since these spectra peak at the natural frequencies of the structure, it is important, both from safety and cost standpoints, to determine the degree of the expected variability of the calculated structural frequencies. A previous work is extended on the variability of the natural frequencies of structures due to the variations of concrete properties and a rigorous approach is presented to evaluate frequency variations based on the probability distributions of both the structural and soil parameters and jointly determine the distributions of the natural frequencies. It is assumed that the soil-structure interaction coefficients are normally distributed. With the proper choice of coordinates, the simultaneous random variations of both the structural properties and the interaction coefficients can be incorporated in the eigenvalue problem. The key methodology problem is to obtain the probability distribution of eigenvalues of matrices with random variable elements. Since no analytic relation exists between the eigenvalues and the elements, a numerical procedure had to be designed. It was found that the desired accuracy can be best achieved by splitting the joint variation into two parts: the marginal distribution of soil variations and the conditional distribution of structural variations at specific soil fractiles. Then after calculating the actual eigenvalues at judiciously selected paired values of soil and structure parameters, this information is recombined to obtain the desired cumulative distribution of natural frequencies

Time-dependence and averaging techniques in atomic photoionization calculations

International Nuclear Information System (INIS)

Scheibner, K.F.

1984-01-01

Two distinct problems in the development and application of averaging techniques to photoionization calculations are considered. The first part of the thesis is concerned with the specific problem of near-resonant three-photon ionization in hydrogen, a process for which no cross section exists. Effects of the inclusion of the laser pulse characteristics (both temporal and spatial) on the dynamics of the ionization probability and of the metastable state probability are examined. It is found, for example, that the ionization probability can decrease with increasing field intensity. The temporal profile of the laser pulse is found to affect the dynamics very little, whereas the spatial character of the pulse can affect the results drastically. In the second part of the thesis techniques are developed for calculating averaged cross sections directly without first calculating a detailed cross section. Techniques are developed whereby the detailed cross section never has to be calculated as an intermediate step, but rather, the averaged cross section is calculated directly. A variation of the moment technique and a new method based on the stabilization technique are applied successfully to atomic hydrogen and helium

Variational lower bound on the scattering length

International Nuclear Information System (INIS)

Rosenberg, L.; Spruch, L.

1975-01-01

The scattering length A characterizes the zero-energy scattering of one system by another. It was shown some time ago that a variational upper bound on A could be obtained using methods, of the Rayleigh-Ritz type, which are commonly employed to obtain upper bounds on energy eigenvalues. Here we formulate a method for obtaining a variational lower bound on A. Once again the essential idea is to express the scattering length as a variational estimate plus an error term and then to reduce the problem of bounding the error term to one involving bounds on energy eigenvalues. In particular, the variational lower bound on A is rigorously established provided a certin modified Hamiltonian can be shown to have no discrete states lying below the level of the continuum threshold. It is unfortunately true that necessary conditions for the existence of bound states are not available for multiparticle systems in general. However, in the case of positron-atom scattering the adiabatic approximation can be introduced as an (essentially) solvable comparison problem to rigorously establish the nonexistence of bound states of the modified Hamiltonian. It has recently been shown how the validity of the variational upper bound on A can be maintained when the target ground-state wave function is imprecisely known. Similar methods can be used to maintain the variational lower bound on A. Since the bound is variational, the error in the calculated scattering length will be of second order in the error in the wave function. The use of the adiabatic approximation in the present context places no limitation in principle on the accuracy achievable

Optimization of the variational basis in the three body problem

International Nuclear Information System (INIS)

Simenog, I.V.; Pushkash, O.M.; Bestuzheva, A.B.

1995-01-01

The procedure of variational oscillator basis optimization is proposed to the calculation the energy spectra of three body systems. The hierarchy of basis functions is derived and energies of ground and excited states for three gravitating particles is obtained with high accuracy. 12 refs

Ab initio calculations of partial molar properties in the single-site approximation

DEFF Research Database (Denmark)

Ruban, Andrei; Skriver, Hans Lomholt

1997-01-01

We discuss the application of the single-site approximation in calculations of partial molar quantities, e.g., impurity solution energy, segregation energy, and effective chemical potential, which are related to a variation of the composition of an alloy or its nonequivalent parts. We demonstrate...

Critical study of Weyl anomaly calculation in the string by Fujikawa method

International Nuclear Information System (INIS)

Dalmazi, D.

1987-01-01

The Fujikawa's evaluation of Weyl's anomaly in the bosonic string is carefully analyzed, paying special attention to the covariance under conformal transformation. The choice of operators used to calculate the variation of path integral measure under Weyl's transformation is discussed in detail. (author) [pt

Sensitivity analysis of LOFT L2-5 test calculations

International Nuclear Information System (INIS)

Prosek, Andrej

2014-01-01

The uncertainty quantification of best-estimate code predictions is typically accompanied by a sensitivity analysis, in which the influence of the individual contributors to uncertainty is determined. The objective of this study is to demonstrate the improved fast Fourier transform based method by signal mirroring (FFTBM-SM) for the sensitivity analysis. The sensitivity study was performed for the LOFT L2-5 test, which simulates the large break loss of coolant accident. There were 14 participants in the BEMUSE (Best Estimate Methods-Uncertainty and Sensitivity Evaluation) programme, each performing a reference calculation and 15 sensitivity runs of the LOFT L2-5 test. The important input parameters varied were break area, gap conductivity, fuel conductivity, decay power etc. For the influence of input parameters on the calculated results the FFTBM-SM was used. The only difference between FFTBM-SM and original FFTBM is that in the FFTBM-SM the signals are symmetrized to eliminate the edge effect (the so called edge is the difference between the first and last data point of one period of the signal) in calculating average amplitude. It is very important to eliminate unphysical contribution to the average amplitude, which is used as a figure of merit for input parameter influence on output parameters. The idea is to use reference calculation as 'experimental signal', 'sensitivity run' as 'calculated signal', and average amplitude as figure of merit for sensitivity instead for code accuracy. The larger is the average amplitude the larger is the influence of varied input parameter. The results show that with FFTBM-SM the analyst can get good picture of the contribution of the parameter variation to the results. They show when the input parameters are influential and how big is this influence. FFTBM-SM could be also used to quantify the influence of several parameter variations on the results. However, the influential parameters could not be

Bending Moment Calculations for Piles Based on the Finite Element Method

Directory of Open Access Journals (Sweden)

Yu-xin Jie

2013-01-01

Full Text Available Using the finite element analysis program ABAQUS, a series of calculations on a cantilever beam, pile, and sheet pile wall were made to investigate the bending moment computational methods. The analyses demonstrated that the shear locking is not significant for the passive pile embedded in soil. Therefore, higher-order elements are not always necessary in the computation. The number of grids across the pile section is important for bending moment calculated with stress and less significant for that calculated with displacement. Although computing bending moment with displacement requires fewer grid numbers across the pile section, it sometimes results in variation of the results. For displacement calculation, a pile row can be suitably represented by an equivalent sheet pile wall, whereas the resulting bending moments may be different. Calculated results of bending moment may differ greatly with different grid partitions and computational methods. Therefore, a comparison of results is necessary when performing the analysis.

Variational principles for locally variational forms

International Nuclear Information System (INIS)

Brajercik, J.; Krupka, D.

2005-01-01

We present the theory of higher order local variational principles in fibered manifolds, in which the fundamental global concept is a locally variational dynamical form. Any two Lepage forms, defining a local variational principle for this form, differ on intersection of their domains, by a variationally trivial form. In this sense, but in a different geometric setting, the local variational principles satisfy analogous properties as the variational functionals of the Chern-Simons type. The resulting theory of extremals and symmetries extends the first order theories of the Lagrange-Souriau form, presented by Grigore and Popp, and closed equivalents of the first order Euler-Lagrange forms of Hakova and Krupkova. Conceptually, our approach differs from Prieto, who uses the Poincare-Cartan forms, which do not have higher order global analogues

First-principles calculations of the vacancy formation energy in transition and noble metals

DEFF Research Database (Denmark)

Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje

1999-01-01

approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...

Midlatitude D region variations measured from broadband radio atmospherics

Science.gov (United States)

Han, Feng

The high power, broadband very low frequency (VLF, 3--30 kHz) and extremely low frequency (ELF, 3--3000 Hz) electromagnetic waves generated by lightning discharges and propagating in the Earth-ionosphere waveguide can be used to measure the average electron density profile of the lower ionosphere (D region) across the wave propagation path due to several reflections by the upper boundary (lower ionosphere) of the waveguide. This capability makes it possible to frequently and even continuously monitor the D region electron density profile variations over geographically large regions, which are measurements that are essentially impossible by other means. These guided waves, usually called atmospherics (or sferics for short), are recorded by our sensors located near Duke University. The purpose of this work is to develop and implement algorithms to derive the variations of D region electron density profile which is modeled by two parameters (one is height and another is sharpness), by comparing the recorded sferic spectra to a series of model simulated sferic spectra from using a finite difference time domain (FDTD) code. In order to understand the time scales, magnitudes and sources for the midlatitude nighttime D region variations, we analyzed the sferic data of July and August 2005, and extracted both the height and sharpness of the D region electron density profile. The heights show large temporal variations of several kilometers on some nights and the relatively stable behavior on others. Statistical calculations indicate that the hourly average heights during the two months range between 82.0 km and 87.2 km with a mean value of 84.9 km and a standard deviation of 1.1 km. We also observed spatial variations of height as large as 2.0 km over 5 degrees latitudes on some nights, and no spatial variation on others. In addition, the measured height variations exhibited close correlations with local lightning occurrence rate on some nights but no correlation with local

The distribution and seasonal variations of diffuse fraction

International Nuclear Information System (INIS)

Anane-Fenin, K.

1989-06-01

A moving average approach is used to develop linear and polynomial regression models for the diffuse fraction averaged over 10, 15, 20 and 30 days. The correlations do not appear to be influenced by climate conditions or altitude. It is noted that the correlations vary with season. The time-dependent variations of the diffuse fraction correlations are examined by studying the residual differences between the measured diffuse fraction and those calculated from the over-all best-fit correlation. The residuals exhibit no pronounced pattern leading to the conclusion that the observed seasonal variation is caused by air mass and water vapour and that atmospheric turbidity plays little or no part. (author). 14 refs, 9 figs, 8 tabs

Rotational stellar structures based on the Lagrangian variational principle

International Nuclear Information System (INIS)

Yasutake, Nobutoshi; Fujisawa, Kotaro; Yamada, Shoichi

2017-01-01

A new method for multi-dimensional stellar structures is proposed in this study. As for stellar evolution calculations, the Heney method is the defacto standard now, but basically assumed to be spherical symmetric. It is one of the difficulties for deformed stellar-evolution calculations to trace the potentially complex movements of each fluid element. On the other hand, our new method is very suitable to follow such movements, since it is based on the Lagrange coordinate. This scheme is also based on the variational principle, which is adopted to the studies for the pasta structures inside of neutron stars. Our scheme could be a major break through for evolution calculations of any types of deformed stars: proto-planets, proto-stars, and proto-neutron stars, etc. (paper)

Rotational stellar structures based on the Lagrangian variational principle

Science.gov (United States)

Yasutake, Nobutoshi; Fujisawa, Kotaro; Yamada, Shoichi

2017-06-01

A new method for multi-dimensional stellar structures is proposed in this study. As for stellar evolution calculations, the Heney method is the defacto standard now, but basically assumed to be spherical symmetric. It is one of the difficulties for deformed stellar-evolution calculations to trace the potentially complex movements of each fluid element. On the other hand, our new method is very suitable to follow such movements, since it is based on the Lagrange coordinate. This scheme is also based on the variational principle, which is adopted to the studies for the pasta structures inside of neutron stars. Our scheme could be a major break through for evolution calculations of any types of deformed stars: proto-planets, proto-stars, and proto-neutron stars, etc.

Short-term variations in core surface flow resolved from an improved method of calculating observatory monthly means

DEFF Research Database (Denmark)

Olsen, Nils; Whaler, K. A.; Finlay, Chris

2014-01-01

Monthly means of the magnetic field measurements taken by ground observatories are a useful data source for studying temporal changes of the core magnetic field and the underlying core flow. However, the usual way of calculating monthly means as the arithmetic mean of all days (geomagnetic quiet...... as well as disturbed) and all local times (day and night) may result in contributions from external (magnetospheric and ionospheric) origin in the (ordinary, omm) monthly means. Such contamination makes monthly means less favourable for core studies. We calculated revised monthly means (rmm......), and their uncertainties, from observatory hourly means using robust means and after removal of external field predictions, using an improved method for characterising the magnetospheric ring current. The utility of the new method for calculating observatory monthly means is demonstrated by inverting their first...

Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

Energy Technology Data Exchange (ETDEWEB)

Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

2015-12-28

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

Calculated surface-energy anomaly in the 3d metals

DEFF Research Database (Denmark)

Aldén, M.; Skriver, Hans Lomholt; Mirbt, S.

1992-01-01

Local-spin-density theory and a Green’s-function technique based on the linear muffin-tin orbitals method have been used to calculate the surface energy of the 3d metals. The theory explains the variation of the values derived from measurements of the surface tension of liquid metals including...... the pronounced anomaly occurring between vanadium and nickel in terms of a decrease in the d contribution caused by spin polarization....

CDCC calculations with the Lagrange-mesh technique

International Nuclear Information System (INIS)

Druet, T.; Baye, D.; Descouvemont, P.; Sparenberg, J.-M.

2010-01-01

We apply the Lagrange-mesh technique to the Continuum Discretized Coupled Channel (CDCC) theory. The CDCC equations are solved with the R-matrix method, using Lagrange functions as variational basis. The choice of Lagrange functions is shown to be efficient and accurate for elastic scattering as well as for breakup reactions. We describe the general formalism for two-body projectiles, and apply it to the d+ 58 Ni collision at E d =80 MeV. Various numerical and physical aspects are discussed. Benchmark calculations on elastic scattering and breakup are presented.

Anomalous variations of NmF2 over the Argentine Islands: a statistical study

Directory of Open Access Journals (Sweden)

A. V. Pavlov

2009-04-01

Full Text Available We present a statistical study of variations in the F2-layer peak electron density, NmF2, and altitude, hmF2, over the Argentine Islands ionosonde. The critical frequencies, foF2, and, foE, of the F2 and E-layers, and the propagation factor, M(3000F2, measured by the ionosonde during the 1957–1959 and 1962–1995 time periods were used in the statistical analysis to determine the values of NmF2 and hmF2. The probabilities to observe maximum and minimum values of NmF2 and hmF2 in a diurnal variation of the electron density are calculated. Our study shows that the main part of the maximum diurnal values of NmF2 is observed in a time sector close to midnight in November, December, January, and February exhibiting the anomalous diurnal variations of NmF2. Another anomalous feature of the diurnal variations of NmF2 exhibited during November, December, and January when the minimum diurnal value of NmF2 is mainly located close to the noon sector. These anomalous diurnal variations of NmF2 are found to be during both geomagnetically quiet and disturbed conditions. Anomalous features are not found in the diurnal variations of hmF2. The statistical study of the NmF2 winter anomaly phenomena over the Argentine Islands ionosonde was carried out. The variations in a maximum daytime value, R, of a ratio of a geomagnetically quiet daytime winter NmF2 to a geomagnetically quiet daytime summer NmF2 taken at a given UT and for approximately the same level of solar activity were studied. The conditional probability of the occurrence of R in an interval of R, the most frequent value of R, the mean expected value of R, and the conditional probability to observe the F2-region winter anomaly during a daytime period were calculated for low, moderate, and high solar activity. The calculations show that the mean expected value of R and the occurrence frequency of the F2-region winter anomaly increase with increasing solar activity.

Variational treatment of the centre-of-mass motion

International Nuclear Information System (INIS)

Cornelissens, T.

1986-01-01

The weightfunction in Lipkin's general expression for eliminating the centre-of-mass coordinate from nuclear wavefunctions has been approximated by a gaussian function exp (-lambdaR 2 ) with one parameter lambda to be determined by a variational calculation. This variational calculation has been carried out for the ground state of 6 Li, first using a wavefunction with different oscillator parameters for the s and p nucleons, second using oscillator functions which are also axially deformed. In both cases the centre-of-mass treatment leads to a remarkable energy gain. The lowest energies are obtained for a negative value of lambda. This surprising result can be explained on the basis of a cluster model for the internal wavefunction of 6 Li : the negative value of lambda increases the separation between the alpha and deuteron cluster. As a further test for our centre-of-mass corrected internal wavefunctions we have calculated the charge formfactor of 6 Li. At low momentum transfer we obtain an excellent agreement with the experimental results. At higher momentum transfers we obtain a diffraction dip, but not yet at the right position and height. Finally we have compared our results for the ground state energy with different cluster model results in the literature. We can conclude that, even without using a generator coordinate method, our centre-of-mass corrected wavefunctions lead to equally good results as the most sophisticated cluster models

Contribution to the development and the qualification of a calculation method for the management of PWR reactors, by means of the system NEPTUNE. Fessenheim-2 follow-up

International Nuclear Information System (INIS)

Kamha, E.

1981-05-01

The aim of this study is the definition, from the NEPTUNE code system, of a neutron calculation scheme for the follow-up of pressurized water power reactors and its application to the Fessenheim-2 follow-up. First, a description of the Fessenheim reactor core and of the fission chamber which have been used for the measurements of activity in the instrumented assemblies is given, and some theoretical points on the codes and calculation methods are recalled. Then, one presents a sensitivity analysis for the choice of a calculation scheme and the calculation of an activity map of the new core without evolution. The results needed to analyze the first cycle are given. These results are obtained after the calculation of evolution using the evolutive variation-data collections, which allow to take into account feedback (Doppler effect, due to the fuel temperature variation, and effect due to the moderator temperature variation). Finally, the calculation results of the beginning of the second cycle are given [fr

Fast Variations In Spectrum of Comet Halley

Science.gov (United States)

Borysenko, S. A.

The goal of this work is to research fast variations of spectral lines intensities in spectra of comet Halley. The present research was made on the basis of more then 500 high- resolution spectrogram obtained by L.M. Shulman and H.K. Nazarchuk in November- December, 1985 at the 6-m telescope (SAO, Russia). Some fast variations with different quasiperiods were detected in all the spectrograms. Quasiperiods of these variations were from 15 - 40 min to 1.5 - 2 hours. As data from spacecraft "Vega-2" show, more fast variations with quasiperiods 5 - 10 min are obviously present in cometary time variations. Only the most important lines so as C2, C3, CN, CH and NH2 were analyzed. False periods were checked by comparison of the power spectra of the variations with the computed spectral window of the data. Only false periods about 400 sec (the avarage period of exposition) were detected. An algorithm for analysis of locally Poisson's time series was proposed. Two types of fast variations are detected: 1)high amplitude variations with more long quasiperiods (1.5 - 2 hours) and the coefficient of crosscorrelations between line intensities about 0.9 - 0.95; 2)low amplitude variations with short periods (15 - 40 min), which look like white noise and have the coefficient of crosscorrelations about 0.1 - 0.3. This difference may be caused by nature of variations. The first type variations may be an effect of both active processes in cometary nucleus and streams of solar protons. Analysis of solar proton flux variation with energies >1 MeV in November - Decem- ber 1985 confirms the above-mentioned version. In the second case it may by only inner processes in the nucleus that generate the observed variations. For determination of general parameters of cometary atmosphere, such as the produc- tion rates of radicals C2, C3, CN, CH, and NH2 it was necessary to estimate the contri- bution of dust grains luminiscence into the continuum of the comet. Space and wave- length distribution

Diurnal variations of tritium uptake by plants

International Nuclear Information System (INIS)

Hettinger, M.; Diabate, S.; Strack, S.

1991-02-01

The influence of the diurnal cycle is important for the behaviour of environmental tritium in the vegetation. A mathematical model has been used to calculate the deposition of tritium in plants as a function of diurnal variations of climatic parameters. The necessary physiological parameters (relationship of net photosynthesis and growth) were derived from growth experiments for tomatoes and maize. In chamber experiments, tomato and maize plants were exposed to tritium with natural diurnal variations of the climatic conditions. Within the range of standard deviations the measured concentrations of tritium in tissue free water of tomatoes correspond well to the estimated values. Furthermore, the incorporation into non-exchangeable organically bound tritium (OBT nx) can be sufficiently modelled and explained. There are deviations from the estimated concentrations in some parts of maize leaves. (orig.) [de

Microscopic calculations of λ single particle energies

International Nuclear Information System (INIS)

Usmani, Q. N.

1998-01-01

Λ binding energy data for total baryon number A ≤ 208 and for Λ angular momenta ell Λ ≤ 3 are analyzed in terms of phenomenological (but generally consistent with meson-exchange) ΛN and ΛNN potentials. The Fermi-Hypernetted-Chain technique is used to calculate the expectation values for the Λ binding to nuclear matter. Accurate effective ΛN and ΛNN potentials are obtained which are folded with the core nucleus nucleon densities to calculate the Λ single particle potential U Λ (r). We use a dispersive ΛNN potential but also include an explicit ρ dependence to allow for reduced repulsion in the surface, and the best fits have a large ρ dependence giving consistency with the variational Monte Carlo calculations for Λ 5 He. The exchange fraction of the ΛN space-exchange potential is found to be 0.2-0.3 corresponding to m Λ * ≅ (0.74-0.82)m Λ . Charge symmetry breaking is found to be significant for heavy hypernuclei with a large neutron excess, with a strength consistent with that obtained from the A = 4 hypernuclei

Electron-impact ionization of atomic hydrogen: dynamical variational treatment

Energy Technology Data Exchange (ETDEWEB)

Defrance, P.; Lecointre, J. [Institute of Condensed Matter and Nanosciences, Universite Catholique de Louvain, Louvain-la-Neuve (Belgium); Kereselidze, T.; Machavariani, Z.S. [Department of Exact and Natural Sciences, Tbilissi State University, Tbilissi (Georgia)

2011-10-15

A simple and straightforward calculating scheme is proposed for electron-impact single and multiple ionization of atoms. The method is based on the application of the Hulthen-Kohn dynamical variational principle. An effective charge seen by the scattered electron is determined for a certain type of trial wave functions mathematically in a rigorous way excluding any empirical assumptions. Validity of the elaborated approach is assessed by calculating triply differential cross section (TDCS) for electron-impact ionization of hydrogen. It is shown that, inclusion of the effective charge into the calculation reduces height of a 'binary peak' in comparison with the first Born approximation result. The height of a 'recoil peak' depends on the sign of the effective charge. The calculated TDCS are compared with the available experimental data and with the results of sophisticated theories and agreement is found. (authors)

Modeling response variation for radiometric calorimeters

International Nuclear Information System (INIS)

Mayer, R.L. II.

1986-01-01

Radiometric calorimeters are widely used in the DOE complex for accountability measurements of plutonium and tritium. Proper characterization of response variation for these instruments is, therefore, vital for accurate assessment of measurement control as well as for propagation of error calculations. This is not difficult for instruments used to measure items within a narrow range of power values; however, when a single instrument is used to measure items over a wide range of power values, improper estimates of uncertainty can result since traditional error models for radiometric calorimeters assume that uncertainty is not a function of sample power. This paper describes methods which can be used to accurately estimate random response variation for calorimeters used to measure items over a wide range of sample powers. The model is applicable to the two most common modes of calorimeter operation: heater replacement and servo control. 5 refs., 4 figs., 1 tab

FORTRAN Code for Glandular Dose Calculation in Mammography Using Sobol-Wu Parameters

Directory of Open Access Journals (Sweden)

Mowlavi A A

2007-07-01

Full Text Available Background: Accurate computation of the radiation dose to the breast is essential to mammography. Various the thicknesses of breast, the composition of the breast tissue and other variables affect the optimal breast dose. Furthermore, the glandular fraction, which refers to the composition of the breasts, as partitioned between radiation-sensitive glandular tissue and the adipose tissue, also has an effect on this calculation. Fatty or fibrous breasts would have a lower value for the glandular fraction than dense breasts. Breast tissue composed of half glandular and half adipose tissue would have a glandular fraction in between that of fatty and dense breasts. Therefore, the use of a computational code for average glandular dose calculation in mammography is a more effective means of estimating the dose of radiation, and is accurate and fast. Methods: In the present work, the Sobol-Wu beam quality parameters are used to write a FORTRAN code for glandular dose calculation in molybdenum anode-molybdenum filter (Mo-Mo, molybdenum anode-rhodium filter (Mo-Rh and rhodium anode-rhodium filter (Rh-Rh target-filter combinations in mammograms. The input parameters of code are: tube voltage in kV, half-value layer (HVL of the incident x-ray spectrum in mm, breast thickness in cm (d, and glandular tissue fraction (g. Results: The average glandular dose (AGD variation against the voltage of the mammogram X-ray tube for d = 4 cm, HVL = 0.34 mm Al and g=0.5 for the three filter-target combinations, as well as its variation against the glandular fraction of breast tissue for kV=25, HVL=0.34, and d=4 cm has been calculated. The results related to the average glandular absorbed dose variation against HVL for kV = 28, d=4 cm and g= 0.6 are also presented. The results of this code are in good agreement with those previously reported in the literature. Conclusion: The code developed in this study calculates the glandular dose quickly, and it is complete and

An Analytical-empirical Calculation of Linear Attenuation Coefficient of Megavoltage Photon Beams.

Science.gov (United States)

Seif, F; Tahmasebi-Birgani, M J; Bayatiani, M R

2017-09-01

In this study, a method for linear attenuation coefficient calculation was introduced. Linear attenuation coefficient was calculated with a new method that base on the physics of interaction of photon with matter, mathematical calculation and x-ray spectrum consideration. The calculation was done for Cerrobend as a common radiotherapy modifier and Mercury. The values of calculated linear attenuation coefficient with this new method are in acceptable range. Also, the linear attenuation coefficient decreases slightly as the thickness of attenuating filter (Cerrobend or mercury) increased, so the procedure of linear attenuation coefficient variation is in agreement with other documents. The results showed that the attenuation ability of mercury was about 1.44 times more than Cerrobend. The method that was introduced in this study for linear attenuation coefficient calculation is general enough to treat beam modifiers with any shape or material by using the same formalism; however, calculating was made only for mercury and Cerrobend attenuator. On the other hand, it seems that this method is suitable for high energy shields or protector designing.

Calculation of flux density distribution on irradiation field of electron accelerator

International Nuclear Information System (INIS)

Tanaka, Ryuichi

1977-03-01

The simple equation of flux density distribution in the irradiation field of an ordinary electron accelerator is a function of the physical parameters concerning electron irradiation. Calculation is based on the mean square scattering angle derived from a simple multiple scattering theory, with the correction factors of air scattering, beam scanning and number transmission coefficient. The flux density distribution was measured by charge absorption in a graphite target set in the air. For the calculated mean square scattering angles of 0.089-0.29, the values of calculation agree with those by experiment within about 10% except at large scattering angles. The method is applicable to dose evaluation of ordinary electron accelerators and design of various irradiators for radiation chemical reaction. Applicability of the simple multiple scattering theory in calculation of the scattered flux density and periodical variation of the flux density of scanning beam are also described. (auth.)

Numerical Calculation of the Swirling Flow in a Centrifugal Compressor Volute

International Nuclear Information System (INIS)

Seong, Seon Mo; Kang, Shin Hyoung; Cho, Kyung Seok; Kim, Woo June

2007-01-01

Flows in the centrifugal compressor volute with circular cross section are numerically investigated. The computational grid for the calculation utilized a multi-block arrangement to form a butterfly grid and flow calculations are performed using commercial CFD software, CFX-TASCflow. The centrifugal compressor of this study has axial diffuser after radial diffuser because of the shape of inlet duct and installation constraints. Due to this feature the swirling flow pattern is different from the other investigations. The flow inside volute is very complex and three dimensional with strong vortex and recirculation through volute tongue. The calculation results show circumferential variations of the swirl and through flow velocity and pressure distribution. The mechanism deciding flow structure is explained by considering the force balance in volute cross section. And static pressure recovery and total pressure loss are estimated from the calculated results and compared with Japikse model

Improving the variational path integral approach to the quantum double-well potential

International Nuclear Information System (INIS)

Bao Jingdong; Wang Hongyu

2002-01-01

An improved variational path integral approach is developed and applied to the quantum double-well potential, in which part of the quartic term of the potential is included in the trial action. The expression of the effective classical potential (ECP) under a non-Gaussian expectation is obtained. Here the frequency and fourth-order derivative of the potential are treated as two variational parameters, determined by the minimization of the ECP at each point. We calculate the ECP, the free energy and the level splitting of a symmetrical double-well potential. It is shown that the present results are better than those of the Feynman-Kleinert Gaussian variational method. (author)

Variational transition-state theory. Progress report, February 1981-January 1983

International Nuclear Information System (INIS)

Truhlar, D.G.

1983-01-01

During the past two years we have extended the variational transition-state theory in several ways. Especially notable is that we have developed several new methods for calculating tunneling probabilities, including two general techniques applicable to systems with small and large reaction-path curvature. We have tested these methods successfully against accurate quantal calculations, and we have applied them to real systems in three dimensions. We have also developed general algorithms for variational transition state theory calculations on polyatomic systems and we have applied these to the combustion reaction OH + H 2 → H 2 O + H. We have developed and successfully applied a statistical-diabatic theory for state-selected rates. We made a totally ab initio prediction of an absolute chemical reaction rate, for the reaction Mu + H 2 → MuH + H, using an accurate potential energy surface and ethods that we had demonstrated to be reliable by tests against accurate quantal collinear results. This prediction has now been confirmed by unpublished experiments; I believe that this is the first reliable ab initio prediction of a chemical rection rate prior to its measurement. In the rest of this technical progress report we give further details of these and other studies we have carried out in the last two years under this contract

Measured and Predicted Variations in Fast Neutron Spectrum when Penetrating Laminated Fe-D2O

International Nuclear Information System (INIS)

Aalto, E.; Sandlin, R.; Fraeki, R.

1965-09-01

Variations of the fast neutron spectrum in thin regions of alternating Fe and D O have been studied using threshold detectors (ln(n, n' ), S(n, p), Al(n, α)). The results have been compared to those calculated by two shielding codes (NRN and RASH D) of multigroup removal-diffusion type. The absolute fast spectrum calculated in our rather complicated configurations was found to agree with measurements within the same accuracy (a factor of two) as did the thermal flux. The calculated spectrum is slightly harder than the measured one, but the detailed variations (covering the range 1:5) in the form of the spectrum when penetrating Fe agree with observations to within 15-20 %. In and Al activities were found to be proportional to the integrated flux over 1 MeV throughout the whole configuration, while S showed the least proportionality

Ab initio calculation of hyperfine splitting constants of molecules

Science.gov (United States)

Ohta, K.; Nakatsuji, H.; Hirao, K.; Yonezawa, T.

1980-08-01

Hyperfine splitting (hfs) constants of molecules, methyl, ethyl, vinyl, allyl, cyclopropyl, formyl, O3-, NH2, NO2, and NF2 radicals have been calculated by the pseudo-orbital (PO) theory, the unrestricted HF (UHF), projected UHF (PUHF) and single excitation (SE) CI theories. The pseudo-orbital (PO) theory is based on the symmetry-adapted-cluster (SAC) expansion proposed previously. Several contractions of the Gaussian basis sets of double-zeta accuracy have been examined. The UHF results were consistently too large to compare with experiments and the PUHF results were too small. For molecules studied here, the PO theory and SECI theory gave relatively close results. They were in fair agreement with experiments. The first-order spin-polarization self-consistency effect, which was shown to be important for atoms, is relatively small for the molecules. The present result also shows an importance of eliminating orbital-transformation dependence from conventional first-order perturbation calculations. The present calculations have explained well several important variations in the experimental hfs constants.

Monte Carlo sampling on technical parameters in criticality and burn-up-calculations

International Nuclear Information System (INIS)

Kirsch, M.; Hannstein, V.; Kilger, R.

2011-01-01

The increase in computing power over the recent years allows for the introduction of Monte Carlo sampling techniques for sensitivity and uncertainty analyses in criticality safety and burn-up calculations. With these techniques it is possible to assess the influence of a variation of the input parameters within their measured or estimated uncertainties on the final value of a calculation. The probabilistic result of a statistical analysis can thus complement the traditional method of figuring out both the nominal (best estimate) and the bounding case of the neutron multiplication factor (k eff ) in criticality safety analyses, e.g. by calculating the uncertainty of k eff or tolerance limits. Furthermore, the sampling method provides a possibility to derive sensitivity information, i.e. it allows figuring out which of the uncertain input parameters contribute the most to the uncertainty of the system. The application of Monte Carlo sampling methods has become a common practice in both industry and research institutes. Within this approach, two main paths are currently under investigation: the variation of nuclear data used in a calculation and the variation of technical parameters such as manufacturing tolerances. This contribution concentrates on the latter case. The newly developed SUnCISTT (Sensitivities and Uncertainties in Criticality Inventory and Source Term Tool) is introduced. It defines an interface to the well established GRS tool for sensitivity and uncertainty analyses SUSA, that provides the necessary statistical methods for sampling based analyses. The interfaced codes are programs that are used to simulate aspects of the nuclear fuel cycle, such as the criticality safety analysis sequence CSAS5 of the SCALE code system, developed by Oak Ridge National Laboratories, or the GRS burn-up system OREST. In the following, first the implementation of the SUnCISTT will be presented, then, results of its application in an exemplary evaluation of the neutron

Monte Carlo calculations of triton and 4He nuclei with the Reid potential

International Nuclear Information System (INIS)

Lomnitz-Adler, J.; Pandharipande, V.R.; Smith, R.A.

1981-01-01

A Monte Carlo method is developed to calculate the binding energy and density distribution of the 3 H and 4 H nuclei for a variational wave function written as a symmetrized product of correlation operators. The upper bounds obtained with the Reid potential are -6.86 +- 0.08 and -22.9 +- 0.5 MeV respectively. The Coulomb interaction in 4 H is ignored. The calculated density distributions have reasonable radii, but they do not show any dip at the center. (orig.)

Improved determination of hadron matrix elements using the variational method

International Nuclear Information System (INIS)

Dragos, J.; Kamleh, W.; Leinweber, D.B.; Zanotti, J.M.; Rakow, P.E.L.; Young, R.D.; Adelaide Univ.

2015-11-01

The extraction of hadron form factors in lattice QCD using the standard two- and three-point correlator functions has its limitations. One of the most commonly studied sources of systematic error is excited state contamination, which occurs when correlators are contaminated with results from higher energy excitations. We apply the variational method to calculate the axial vector current g A and compare the results to the more commonly used summation and two-exponential fit methods. The results demonstrate that the variational approach offers a more efficient and robust method for the determination of nucleon matrix elements.

I. Nuclear and neutron matter calculations with isobars. II. A model calculation of Fermi liquid parameters for liquid 3He

International Nuclear Information System (INIS)

Ainsworth, T.L.

1983-01-01

The Δ(1232) plays an important role in determining the properties of nuclear and neutron matter. The effects of the Δ resonance are incorporated explicitly by using a coupled channel formalism. A method for constraining a lowest order variational calculation, appropriate when nucleon internal degrees of freedom are made explicity, is presented. Different N-N potentials were calculated and fit to phase shift data and deuteron properties. The potentials were constructed to test the relative importance of the Δ resonance on nuclear properties. The symmetry energy and incompressibility of nuclear matter are generally reproduced by this calculation. Neutron matter results lead to appealing neutron star models. Fermi liquid parameters for 3 He are calculated with a model that includes both direct and induced terms. A convenient form of the direct interaction is obtained in terms of the parameters. The form of the direct interaction ensures that the forward scattering sum rule (Pauli principle) is obeyed. The parameters are adjusted to fit the experimentally determined F 0 /sup s/, F 0 /sup a/, and F 1 /sup s/ Landau parameters. Higher order Landau parameters are calculated by the self-consistent solution of the equations; comparison to experiment is good. The model also leads to a preferred value for the effective mass of 3 He. Of the three parameters only one shows any dependence on pressure. An exact sum rule is derived relating this parameter to a specific summation of Landau parameters

Dose-Response Calculator for ArcGIS

Science.gov (United States)

Hanser, Steven E.; Aldridge, Cameron L.; Leu, Matthias; Nielsen, Scott E.

2011-01-01

The Dose-Response Calculator for ArcGIS is a tool that extends the Environmental Systems Research Institute (ESRI) ArcGIS 10 Desktop application to aid with the visualization of relationships between two raster GIS datasets. A dose-response curve is a line graph commonly used in medical research to examine the effects of different dosage rates of a drug or chemical (for example, carcinogen) on an outcome of interest (for example, cell mutations) (Russell and others, 1982). Dose-response curves have recently been used in ecological studies to examine the influence of an explanatory dose variable (for example, percentage of habitat cover, distance to disturbance) on a predicted response (for example, survival, probability of occurrence, abundance) (Aldridge and others, 2008). These dose curves have been created by calculating the predicted response value from a statistical model at different levels of the explanatory dose variable while holding values of other explanatory variables constant. Curves (plots) developed using the Dose-Response Calculator overcome the need to hold variables constant by using values extracted from the predicted response surface of a spatially explicit statistical model fit in a GIS, which include the variation of all explanatory variables, to visualize the univariate response to the dose variable. Application of the Dose-Response Calculator can be extended beyond the assessment of statistical model predictions and may be used to visualize the relationship between any two raster GIS datasets (see example in tool instructions). This tool generates tabular data for use in further exploration of dose-response relationships and a graph of the dose-response curve.

The variational method in the atomic structure calcularion

International Nuclear Information System (INIS)

Tomimura, A.

1970-01-01

The importance and limitations of variational methods on the atomic structure calculations is set into relevance. Comparisons are made to the Perturbation Theory. Ilustrating it, the method is applied to the H - , H + and H + 2 simple atomic structure systems, and the results are analysed with basis on the study of the associated essential eigenvalue spectrum. Hydrogenic functions (where the screening constants are replaced by variational parameters) are combined to construct the wave function with proper symmetry for each one of the systems. This shows the existence of a bound state for H - , but no conclusions can be made for the others, where it may or may not be necessary to use more flexible wave functions, i.e., with greater number of terms and parameters. (author) [pt

Mathematical approach for the assessment of similarity factor using a new scheme for calculating weight.

Science.gov (United States)

Gohel, M C; Sarvaiya, K G; Shah, A R; Brahmbhatt, B K

2009-03-01

The objective of the present work was to propose a method for calculating weight in the Moore and Flanner Equation. The percentage coefficient of variation in reference and test formulations at each time point was considered for calculating weight. The literature reported data are used to demonstrate applicability of the method. The advantages and applications of new approach are narrated. The results show a drop in the value of similarity factor as compared to the approach proposed in earlier work. The scientists who need high accuracy in calculation may use this approach.

HADOC: a computer code for calculation of external and inhalation doses from acute radionuclide releases

International Nuclear Information System (INIS)

Strenge, D.L.; Peloquin, R.A.

1981-04-01

The computer code HADOC (Hanford Acute Dose Calculations) is described and instructions for its use are presented. The code calculates external dose from air submersion and inhalation doses following acute radionuclide releases. Atmospheric dispersion is calculated using the Hanford model with options to determine maximum conditions. Building wake effects and terrain variation may also be considered. Doses are calculated using dose conversion factor supplied in a data library. Doses are reported for one and fifty year dose commitment periods for the maximum individual and the regional population (within 50 miles). The fractional contribution to dose by radionuclide and exposure mode are also printed if requested

System for nondestructive assay of spent fuel subassemblies: comparison of calculations and measurements

International Nuclear Information System (INIS)

Ragan, G.L; Ricker, C.W.; Chiles, M.M.; Ingersoll, D.T.; Slaughter, G.G.; Williams, L.R.

1979-01-01

A nondestructive assay system was developed for determining the total fissile content of spent fuel subassemblies at the head end of a reprocessing plant. The system can perform an assay in 20 min with an uncertainty of <5%. Antimony-beryllium neutrons interrogate the subassemblies, and proton recoil counters detect the resulting fission neutrons. Pulse-height discrimination differentiates between the low-energy interrogation neutrons and the higher-energy fission neutrons. Calculated and measured results were compared for (1) interrogation-neutron penetrability, (2) fission-neutron detectability, (3) radial variation of assay sensitivity, (4) axial variation of assay sensitivity, and (5) the variation of detector count rate as a function of the number of fuel rods in a special 61-rod, LMFBR-type subassembly

A microcomputer program for coupled cycle burnup calculations

International Nuclear Information System (INIS)

Driscoll, M.J.; Downar, T.J.; Taylor, E.L.

1986-01-01

A program, designated BRACC (Burnup, Reactivity, And Cycle Coupling), has been developed for fuel management scoping calculations, and coded in the BASIC language in an interactive format for use with microcomputers. BRACC estimates batch and cycle burnups for sequential reloads for a variety of initial core conditions, and permits the user to specify either reload batch properties (enrichment, burnable poison reactivity) or the target cycle burnup. Most important fuel management tactics (out-in or low-leakage loading, coastdown, variation in number of assemblies charged) can be simulated

Development of a model to calculate the economic implications of improving the indoor climate

DEFF Research Database (Denmark)

Jensen, Kasper Lynge

on performance. The Bayesian Network uses a probabilistic approach by which a probability distribution can take this variation of the different indoor variables into account. The result from total building economy calculations indicated that depending on the indoor environmental change (improvement...

Calculating evidence-based renal replacement therapy - Introducing an excel-based calculator to improve prescribing and delivery in renal replacement therapy - A before and after study.

Science.gov (United States)

Cottle, Daniel; Mousdale, Stephen; Waqar-Uddin, Haroon; Tully, Redmond; Taylor, Benjamin

2016-02-01

Transferring the theoretical aspect of continuous renal replacement therapy to the bedside and delivering a given "dose" can be difficult. In research, the "dose" of renal replacement therapy is given as effluent flow rate in ml kg -1  h -1 . Unfortunately, most machines require other information when they are initiating therapy, including blood flow rate, pre-blood pump flow rate, dialysate flow rate, etc. This can lead to confusion, resulting in patients receiving inappropriate doses of renal replacement therapy. Our aim was to design an excel calculator which would personalise patient's treatment, deliver an effective, evidence-based dose of renal replacement therapy without large variations in practice and prolong filter life. Our calculator prescribes a haemodialfiltration dose of 25 ml kg -1  h -1 whilst limiting the filtration fraction to 15%. We compared the episodes of renal replacement therapy received by a historical group of patients, by retrieving their data stored on the haemofiltration machines, to a group where the calculator was used. In the second group, the data were gathered prospectively. The median delivered dose reduced from 41.0 ml kg -1  h -1 to 26.8 ml kg -1  h -1 with reduced variability that was significantly closer to the aim of 25 ml kg -1 .h -1 ( p  < 0.0001). The median treatment time increased from 8.5 h to 22.2 h ( p  = 0.00001). Our calculator significantly reduces variation in prescriptions of continuous veno-venous haemodiafiltration and provides an evidence-based dose. It is easy to use and provides personal care for patients whilst optimizing continuous veno-venous haemodiafiltration delivery and treatment times.

HGVA: the Human Genome Variation Archive.

Science.gov (United States)

Lopez, Javier; Coll, Jacobo; Haimel, Matthias; Kandasamy, Swaathi; Tarraga, Joaquin; Furio-Tari, Pedro; Bari, Wasim; Bleda, Marta; Rueda, Antonio; Gräf, Stefan; Rendon, Augusto; Dopazo, Joaquin; Medina, Ignacio

2017-07-03

High-profile genomic variation projects like the 1000 Genomes project or the Exome Aggregation Consortium, are generating a wealth of human genomic variation knowledge which can be used as an essential reference for identifying disease-causing genotypes. However, accessing these data, contrasting the various studies and integrating those data in downstream analyses remains cumbersome. The Human Genome Variation Archive (HGVA) tackles these challenges and facilitates access to genomic data for key reference projects in a clean, fast and integrated fashion. HGVA provides an efficient and intuitive web-interface for easy data mining, a comprehensive RESTful API and client libraries in Python, Java and JavaScript for fast programmatic access to its knowledge base. HGVA calculates population frequencies for these projects and enriches their data with variant annotation provided by CellBase, a rich and fast annotation solution. HGVA serves as a proof-of-concept of the genome analysis developments being carried out by the University of Cambridge together with UK's 100 000 genomes project and the National Institute for Health Research BioResource Rare-Diseases, in particular, deploying open-source for Computational Biology (OpenCB) software platform for storing and analyzing massive genomic datasets. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Molecular photoionization using the complex Kohn variational method

International Nuclear Information System (INIS)

Lynch, D.L.; Schneider, B.I.

1992-01-01

We have applied the complex Kohn variational method to the study of molecular-photoionization processes. This requires electron-ion scattering calculations enforcing incoming boundary conditions. The sensitivity of these results to the choice of the cutoff function in the Kohn method has been studied and we have demonstrated that a simple matching of the irregular function to a linear combination of regular functions produces accurate scattering phase shifts

Comparison of inverse dynamics calculated by two- and three-dimensional models during walking

DEFF Research Database (Denmark)

Alkjaer, T; Simonsen, E B; Dyhre-Poulsen, P

2001-01-01

recorded the subjects as they walked across two force plates. The subjects were invited to approach a walking speed of 4.5 km/h. The ankle, knee and hip joint moments in the sagittal plane were calculated by 2D and 3D inverse dynamics analysis and compared. Despite the uniform walking speed (4.53 km....../h) and similar footwear, relatively large inter-individual variations were found in the joint moment patterns during the stance phase. The differences between individuals were present in both the 2D and 3D analysis. For the entire sample of subjects the overall time course pattern of the ankle, knee and hip...... the magnitude of the joint moments calculated by 2D and 3D inverse dynamics but the inter-individual variation was not affected by the different models. The simpler 2D model seems therefore appropriate for human gait analysis. However, comparisons of gait data from different studies are problematic...

Ground Motion Prediction for Great Interplate Earthquakes in Kanto Basin Considering Variation of Source Parameters

Science.gov (United States)

Sekiguchi, H.; Yoshimi, M.; Horikawa, H.

2011-12-01

Broadband ground motions are estimated in the Kanto sedimentary basin which holds Tokyo metropolitan area inside for anticipated great interplate earthquakes along surrounding plate boundaries. Possible scenarios of great earthquakes along Sagami trough are modeled combining characteristic properties of the source area and adequate variation in source parameters in order to evaluate possible ground motion variation due to next Kanto earthquake. South to the rupture area of the 2011 Tohoku earthquake along the Japan trench, we consider possible M8 earthquake. The ground motions are computed with a four-step hybrid technique. We first calculate low-frequency ground motions at the engineering basement. We then calculate higher-frequency ground motions at the same position, and combine the lower- and higher-frequency motions using a matched filter. We finally calculate ground motions at the surface by computing the response of the alluvium-diluvium layers to the combined motions at the engineering basement.

Variations mechanism in entropy of wave height field and its relation with thermodynamic entropy

Institute of Scientific and Technical Information of China (English)

无

2006-01-01

This paper gives a brief description of annual period and seasonal variation in the wave height field entropy in the northeastern Pacific. A calculation of the quantity of the, received by lithosphere systems in the northern hemisphere is introduced. The wave heat field entropy is compared with the difference in the quantity of the sun's radiation heat. Analysis on the transfer method, period and lag of this seasonal variation led to the conclusion that the annual period and seasonal variation in the entropy of the wave height field in the Northwestern Pacific is due to the seasonal variation of the sun's radiation heat. Furthermore, the inconsistency between thermodynamic entropy and information entropy was studied.

Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF{sub 3} (X = K, Rb, Cs) cubic perovskites

Energy Technology Data Exchange (ETDEWEB)

Li, Li; Wang, Y.-J. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Liu, D.-X.; Ma, C.-G. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Brik, M.G., E-mail: mikhail.brik@ut.ee [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411 (Estonia); Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa (Poland); Suchocki, A. [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, 2 Chongwen Road, Nan' an District, Chongqing 400065 (China); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Institute of Physics, Kazimierz Wielki University, Weyssenhoffa 11, 85-072 Bydgoszcz (Poland); Piasecki, M. [Institute of Physics, Jan Długosz University, Armii Krajowej 13/15, PL-42200 Częstochowa (Poland); Reshak, A.H. [New Technologies – Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia)

2017-02-15

Three fluoroperovskites with the general formula XCaF{sub 3} (X = K, Rb, Cs) have been systematically studied using the first-principles methods. The structural, electronic, optical, elastic and thermodynamic properties of these three compounds were calculated at the ambient and elevated hydrostatic pressure. Variation of all these properties with pressure was analyzed; it was shown that the structural and elastic constants change linearly with increased pressure, whereas the calculated band gaps follow the quadratic dependence on pressure. Influence of the first cation variation (K – Rb – Cs) on these properties was discussed. Elastic anisotropy (directional dependence of the Young moduli) of these compounds was modeled and analyzed for the first time. - Highlights: • Three cubic perovskites XCaF{sub 3} (X = K, Rb, Cs) were studied by ab initio methods. • Systematic variation of physical properties with the first cation change was traced. • Pressure effects on physical properties were calculated and modeled. • Debye temperature and Grüneisen constant for all materials were calculated for the first time. • Elastic anisotropy was visualized by plotting Young moduli directional dependences.

Calculation of Absorbed Glandular Dose using a FORTRAN Program Based on Monte Carlo X-ray Spectra in Mammography

Directory of Open Access Journals (Sweden)

Ali Asghar Mowlavi

2011-03-01

Full Text Available Introduction: Average glandular dose calculation in mammography with Mo-Rh target-filter and dose calculation for different situations is accurate and fast. Material and Methods: In this research, first of all, x-ray spectra of a Mo target bombarded by a 28 keV electron beam with and without a Rh filter were calculated using the MCNP code. Then, we used the Sobol-Wu parameters to write a FORTRAN code to calculate average glandular dose. Results: Average glandular dose variation was calculated against the voltage of the mammographic x-ray tube for d = 5 cm, HVL= 0.35 mm Al, and different value of g. Also, the results related to average glandular absorbed dose variation per unit roentgen radiation against the glandular fraction of breast tissue for kV = 28 and HVL = 0.400 mmAl and different values of d are presented. Finally, average glandular dose against d for g = 60% and three values of kV (23, 27, 35 kV with corresponding HVLs have been calculated. Discussion and Conclusion: The absorbed dose computational program is accurate, complete, fast and user friendly. This program can be used for optimization of exposure dose in mammography. Also, the results of this research are in good agreement with the computational results of others.

Measured and Predicted Variations in Fast Neutron Spectrum when Penetrating Laminated Fe-D{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Aalto, E; Sandlin, R; Fraeki, R

1965-09-15

Variations of the fast neutron spectrum in thin regions of alternating Fe and D{sub O} have been studied using threshold detectors (ln(n, n' ), S(n, p), Al(n, {alpha})). The results have been compared to those calculated by two shielding codes (NRN and RASH D) of multigroup removal-diffusion type. The absolute fast spectrum calculated in our rather complicated configurations was found to agree with measurements within the same accuracy (a factor of two) as did the thermal flux. The calculated spectrum is slightly harder than the measured one, but the detailed variations (covering the range 1:5) in the form of the spectrum when penetrating Fe agree with observations to within 15-20 %. In and Al activities were found to be proportional to the integrated flux over 1 MeV throughout the whole configuration, while S showed the least proportionality.

An evaluation of calculation parameters in the EGSnrc/BEAMnrc Monte Carlo codes and their effect on surface dose calculation

International Nuclear Information System (INIS)

Kim, Jung-Ha; Hill, Robin; Kuncic, Zdenka

2012-01-01

The Monte Carlo (MC) method has proven invaluable for radiation transport simulations to accurately determine radiation doses and is widely considered a reliable computational measure that can substitute a physical experiment where direct measurements are not possible or feasible. In the EGSnrc/BEAMnrc MC codes, there are several user-specified parameters and customized transport algorithms, which may affect the calculation results. In order to fully utilize the MC methods available in these codes, it is essential to understand all these options and to use them appropriately. In this study, the effects of the electron transport algorithms in EGSnrc/BEAMnrc, which are often a trade-off between calculation accuracy and efficiency, were investigated in the buildup region of a homogeneous water phantom and also in a heterogeneous phantom using the DOSRZnrc user code. The algorithms and parameters investigated include: boundary crossing algorithm (BCA), skin depth, electron step algorithm (ESA), global electron cutoff energy (ECUT) and electron production cutoff energy (AE). The variations in calculated buildup doses were found to be larger than 10% for different user-specified transport parameters. We found that using BCA = EXACT gave the best results in terms of accuracy and efficiency in calculating buildup doses using DOSRZnrc. In addition, using the ESA = PRESTA-I option was found to be the best way of reducing the total calculation time without losing accuracy in the results at high energies (few keV ∼ MeV). We also found that although choosing a higher ECUT/AE value in the beam modelling can dramatically improve computation efficiency, there is a significant trade-off in surface dose uncertainty. Our study demonstrates that a careful choice of user-specified transport parameters is required when conducting similar MC calculations. (note)

Variation in Differential and Total Cross Sections Due to Different Radial Wave Functions

Science.gov (United States)

Williamson, W., Jr.; Greene, T.

1976-01-01

Three sets of analytical wave functions are used to calculate the Na (3s---3p) transition differential and total electron excitation cross sections by Born approximations. Results show expected large variations in values. (Author/CP)

Carbon footprint calculation of Finnish greenhouse products; Kasvihuonetuotteiden ilmastovaikutuslaskenta. Loppuraportti

Energy Technology Data Exchange (ETDEWEB)

Yrjaenaeinen, H.; Silvenius, F.; Kaukoranta, T.; Naekkilae, J.; Saerkkae, L.; Tuhkanen, E.-M.

2013-02-01

This report presents the results of climate impact calculations for five products produced in Finnish greenhouses: tomatoes, cucumbers, salad crops, tulips and Elatior begonias. The study employed 16 greenhouses for the investigation; two greenhouses each for the tulips and the begonias and four each for the tomatoes, cucumbers and salad crops. Based on these calculations a greenhouse gas calculator was developed for greenhouse cultivators. The calculator is available at internet in www.kauppapuutarhaliitto.fi {yields} hiilijalanjaelki. In terms of environmental impacts this study concentrated on the climate impacts of the investigated products, and the calculations were made for the most significant greenhouse gases: carbon dioxide, methane and nitrous oxide. The following processes were included in the system boundaries: plant growing, manufacturing of lime, fertilizers and pesticides, manufacturing and disposal of pots, carbon dioxide production, irrigation, lighting, thermal curtains and cooling systems, the production and use of electricity and heat energy, distribution of products by the growers, other transportation, end-of-life and recycling. Processes excluded from the study were: distribution by other actors, retail functions, the consumer stage, and maintenance and manufacturing of infrastructure. The study used MTT's calculation model for the climate impact of food products excluding distribution and retail processes. The greenhouses selected for the study had some variation in their energy profiles and growing seasons. In addition, scenarios were created for different energy sources by using the average figures from this study. Monthly energy consumption values were also obtained from a number of the greenhouses and these were used to assess the variations in climate impact for different seasons. According to the results of the study the use of energy is the most significant source of climate impact of greenhouse products. In the tomato farms the

Theoretical Calculations of the Seasonal and Solar Activity Variations for Ionospheric Collision Frequency and Debye Length over Baghdad City

Directory of Open Access Journals (Sweden)

Ali Hussein Ni'ma

2017-03-01

Full Text Available In this study, two important ionospheric factors have been calculated, the collision frequency of electron and Deby length for a height range from 80 Km to a height approaching the maximum height of the F2 region of the ionosphere above the Earth's surface. Both above factors have been calculated for two different levels of solar activity and for two seasons (winter and summer. Also, six months were adopted for every level of solar activity and season. The estimation of collision frequency of electron is depends on the contribution of neutral constituents and ions. Three neutral atmospheric gases have been adopted to calculate the collision frequency, Molecular and atomic oxygen O2 and O respectively and molecular nitrogen N2, as well as the singly charged ions were taken into account in calculation.

Evaluation of single-sided natural ventilation using a simplified and fair calculation method

DEFF Research Database (Denmark)

Plesner, Christoffer; Larsen, Tine Steen; Leprince, Valérie

2016-01-01

the scope of standards and regulations in the best way. This has been done by comparing design expressions using parameter variations, comparison to wind-tunnel experiments and full-scale outdoor measurements. A modified De Gids & Phaff method showed to be a simplified and fair calculation method that would...

A serial 4DCT study to quantify range variations in charged particle radiotherapy of thoracic cancers

International Nuclear Information System (INIS)

Mori, Shinichiro; Dong, Lei; Starkschall, George; Mohan, Radhe; Chen, George T.Y.

2014-01-01

Weekly serial 4DCT scans were acquired under free breathing conditions to assess water-equivalent path length (WEL) variations due to both intrafractional and interfractional changes in tissue thickness and density and to calculate proton dose distributions resulting from anatomical variations observed in serial 4DCT. A template of region of interests (ROIs) was defined on the anterior-posterior (AP) beam's eye view, and WEL measurements were made over these ROIs to quantify chest wall thickness variations. Interfractional proton dose distributions were calculated to assess changes in the expected dose distributions caused by range variations. Mean intrafractional chest wall WEL changes during respiration varied by: -4.1 mm (<-10.2 mm), -3.6 mm (<-7.1 mm), -3.2 mm (<-5.6 mm) and -2.5 mm (<-5.1 mm) during respiration in the ITV, upper, middle and lower lung regions, respectively. The mean interfractional chest wall WEL variation at Week 6 decreased by -4.0 mm (<-8.6 mm), -9.1 mm (<-17.9 mm), -9.4 mm (<-25.3 mm) and -4.5 mm (<-15.6 mm) in the ITV, upper, middle and lower lung regions, respectively. The variations were decomposed into anterior and posterior chest wall thickness changes. Dose overshoot beyond the target was observed when the initial boli was applied throughout the treatment course. This overshoot is due to chest wall thickness variations and target positional variations. The radiological path length can vary significantly during respiration as well as over the course of several weeks of charged particle therapy. Intrafractional/interfractional chest wall thickness changes can be a significant source of range variation in treatment of lung tumors with charged particle beams, resulting in dose distribution perturbations from the initial plan. Consideration of these range variations should be made in choosing the therapeutic charged particle beam range. (author)

Symmetry-Adapted Ro-vibrational Basis Functions for Variational Nuclear Motion Calculations: TROVE Approach.

Science.gov (United States)

Yurchenko, Sergei N; Yachmenev, Andrey; Ovsyannikov, Roman I

2017-09-12

We present a general, numerically motivated approach to the construction of symmetry-adapted basis functions for solving ro-vibrational Schrödinger equations. The approach is based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and, hence, to reflect the symmetry of the system. The symmetry-adapted ro-vibrational basis set is constructed numerically by solving a set of reduced vibrational eigenvalue problems. In order to assign the irreducible representations associated with these eigenfunctions, their symmetry properties are probed on a grid of molecular geometries with the corresponding symmetry operations. The transformation matrices are reconstructed by solving overdetermined systems of linear equations related to the transformation properties of the corresponding wave functions on the grid. Our method is implemented in the variational approach TROVE and has been successfully applied to many problems covering the most important molecular symmetry groups. Several examples are used to illustrate the procedure, which can be easily applied to different types of coordinates, basis sets, and molecular systems.

Local wall power loading variations in thermonuclear fusion devices

International Nuclear Information System (INIS)

Carroll, M.C.; Miley, G.H.

1989-01-01

A 2 1/2-dimensional geometric model is presented that allows calculation of power loadings at various points on the first wall of a thermonuclear fusion device. Given average wall power loadings for brems-strahlung, cyclotron radiation charged particles, and neutrons, which are determined from various plasma-physics computation models, local wall heat loads are calculated by partitioning the plasma volume and surface into cells and superimposing the heating effects of the individual cells on selected first-wall differential areas. Heat loads from the entire plasma are thus determined as a function of position on the first-wall surface. Significant differences in local power loadings were found for most fusion designs, and it was therefore concluded that the effect of local power loading variations must be taken into account when calculating temperatures and heat transfer rates in fusion device first walls

Eddy current calculations for the tore supra tokamak

International Nuclear Information System (INIS)

Blum, J.; Dupas, L.; Leloup, C.; Thooris, B.

1983-01-01

This paper deals with the calculation of the eddy currents in the structures of a Tokamak, which can be assimilated to thin conductors, so that the three-dimensional problem can be reduced mathematically to a two-dimensional one, the variables being two orthogonal coordinates of the considered surface. A variational formulation of the problem in terms of the electric vector potential is then given and a finite element method has been used, which enables to treat the complicated geometry of the toroidal field magnet, the mechanical structures and the vacuum vessels of Tore Supra

A method of calculation on the airloading of vertical axis wind turbine

Science.gov (United States)

Azuma, A.; Kimura, S.

A new method of analyzing the aerodynamic characteristics of the Darrieus Vertical-Axis Wind Turbine (VAWT) by applying the local circulation method is described. The validity of this method is confirmed by analyzing the air load acting on a curved blade. The azimuthwise variation of spanwise airloading, torque, and longitudinal forces are accurately calculated for a variety of operational conditions. The results are found to be in good agreement with experimental ones obtained elsewhere. It is concluded that the present approach can calculate the aerodynamic characteristics of the VAWT with much less computational time than that used by the free vortex model.

Calculating Relativistic Transition Matrix Elements for Hydrogenic Atoms Using Monte Carlo Methods

Science.gov (United States)

Alexander, Steven; Coldwell, R. L.

2015-03-01

The nonrelativistic transition matrix elements for hydrogen atoms can be computed exactly and these expressions are given in a number of classic textbooks. The relativistic counterparts of these equations can also be computed exactly but these expressions have been described in only a few places in the literature. In part, this is because the relativistic equations lack the elegant simplicity of the nonrelativistic equations. In this poster I will describe how variational Monte Carlo methods can be used to calculate the energy and properties of relativistic hydrogen atoms and how the wavefunctions for these systems can be used to calculate transition matrix elements.

Nucleon matrix elements using the variational method in lattice QCD

International Nuclear Information System (INIS)

Dragos, J.; Kamleh, W.; Leinweber, D.B.; Zanotti, J.M.; Rakow, P.E.L.; Young, R.D.; Adelaide Univ., SA

2016-06-01

The extraction of hadron matrix elements in lattice QCD using the standard two- and threepoint correlator functions demands careful attention to systematic uncertainties. One of the most commonly studied sources of systematic error is contamination from excited states. We apply the variational method to calculate the axial vector current g_A, the scalar current g_S and the quark momentum fraction left angle x right angle of the nucleon and we compare the results to the more commonly used summation and two-exponential fit methods. The results demonstrate that the variational approach offers a more efficient and robust method for the determination of nucleon matrix elements.

Radon concentration variations between and within buildings of a research institute

International Nuclear Information System (INIS)

Antignani, S.; Bochicchio, F.; Ampollini, M.; Venoso, G.; Bruni, B.; Innamorati, S.; Malaguti, L.; Stefano, A.

2009-01-01

Radon concentration in indoor air has been measured in many countries in a large number of buildings - mainly in houses but also in apartments and workplaces - mostly as a result of the application of radon policies and regulation requirements. However, few systematic analyses are available on radon concentration variations within buildings and between close buildings, especially as regards workplaces; such variations can have a significant impact on indoor radon exposure evaluation, and ultimately on the assessment of the dose from radon received by workers. Therefore, a project was started in 2006 aimed to study the spatial variation of radon concentration among and within about 40 buildings of the Istituto Superiore di Sanita (ISS), a research institute of public health located in Rome over a small area of less than 1 km 2 . Nuclear track detectors (CR-39) were used to measure radon concentration for two consecutive six-month periods, in more than 700 rooms of the surveyed buildings. The paper describes the project in detail and preliminary results regarding 558 rooms in 29 buildings. Coefficient of variation (CV) was calculated as a measure of relative variation of radon concentration between buildings, between floors, and between rooms on the same floor. The CV between buildings resulted quite high (88%), a lower CV (42%) was found for variation between floors, whereas room-to-room CV on the same floor ranged from 25% at first floor level to 48% at basement level. Floor mean ratios, with ground floor as the reference level, were calculated for each building in order to study the correlation between radon concentration and floor levels. Although no clear trend was observed, the average basement/ground floor ratio of radon concentrations resulted about 2.0, whereas the average sixth floor/ground floor ratio of radon concentrations was 0.5. Some discussion on the potential impact of the results of this study on policies and radon regulations are also included in

Global variation in the long-term seasonal changes observed in ionospheric F region data

Directory of Open Access Journals (Sweden)

C. J. Scott

2015-04-01

Full Text Available Long-term variability has previously been observed in the relative magnitude of annual and semi-annual variations in the critical frequency (related to the peak electron concentration of the ionospheric F2 layer (foF2. In this paper we investigate the global patterns in such variability by calculating the time varying power ratio of semi-annual to annual components seen in ionospheric foF2 data sequences from 77 ionospheric monitoring stations around the world. The temporal variation in power ratios observed at each station was then correlated with the same parameter calculated from similar epochs for the Slough/Chilton data set (for which there exists the longest continuous sequence of ionospheric data. This technique reveals strong regional variation in the data, which bears a striking similarity to the regional variation observed in long-term changes to the height of the ionospheric F2 layer. We argue that since both the height and peak density of the ionospheric F2 region are influenced by changes to thermospheric circulation and composition, the observed long-term and regional variability can be explained by such changes. In the absence of long-term measurements of thermospheric composition, detailed modelling work is required to investigate these processes.

Calculating failure probabilities for TRISO-coated fuel particles using an integral formulation

International Nuclear Information System (INIS)

Miller, Gregory K.; Maki, John T.; Knudson, Darrell L.; Petti, David A.

2010-01-01

The fundamental design for a gas-cooled reactor relies on the safe behavior of the coated particle fuel. The coating layers surrounding the fuel kernels in these spherical particles, termed the TRISO coating, act as a pressure vessel that retains fission products. The quality of the fuel is reflected in the number of particle failures that occur during reactor operation, where failed particles become a source for fission products that can then diffuse through the fuel element. The failure probability for any batch of particles, which has traditionally been calculated using the Monte Carlo method, depends on statistical variations in design parameters and on variations in the strengths of coating layers among particles in the batch. An alternative approach to calculating failure probabilities is developed herein that uses direct numerical integration of a failure probability integral. Because this is a multiple integral where the statistically varying parameters become integration variables, a fast numerical integration approach is also developed. In sample cases analyzed involving multiple failure mechanisms, results from the integration methods agree closely with Monte Carlo results. Additionally, the fast integration approach, particularly, is shown to significantly improve efficiency of failure probability calculations. These integration methods have been implemented in the PARFUME fuel performance code along with the Monte Carlo method, where each serves to verify accuracy of the others.

Strategies for CT tissue segmentation for Monte Carlo calculations in nuclear medicine dosimetry

DEFF Research Database (Denmark)

Braad, P E N; Andersen, T; Hansen, Søren Baarsgaard

2016-01-01

in the ICRP/ICRU male phantom and in a patient PET/CT-scanned with 124I prior to radioiodine therapy. Results: CT number variations body CT examinations at effective CT doses ∼2 mSv. Monte Carlo calculated absorbed doses depended on both the number of media types and accurate......Purpose: CT images are used for patient specific Monte Carlo treatment planning in radionuclide therapy. The authors investigated the impact of tissue classification, CT image segmentation, and CT errors on Monte Carlo calculated absorbed dose estimates in nuclear medicine. Methods: CT errors...

Variational methods in the kinetic modeling of nuclear reactors: Recent advances

International Nuclear Information System (INIS)

Dulla, S.; Picca, P.; Ravetto, P.

2009-01-01

The variational approach can be very useful in the study of approximate methods, giving a sound mathematical background to numerical algorithms and computational techniques. The variational approach has been applied to nuclear reactor kinetic equations, to obtain a formulation of standard methods such as point kinetics and quasi-statics. more recently, the multipoint method has also been proposed for the efficient simulation of space-energy transients in nuclear reactors and in source-driven subcritical systems. The method is now founded on a variational basis that allows a consistent definition of integral parameters. The mathematical structure of multipoint and modal methods is also investigated, evidencing merits and shortcomings of both techniques. Some numerical results for simple systems are presented and the errors with respect to reference calculations are reported and discussed. (authors)

Predictive Distribution of the Dirichlet Mixture Model by the Local Variational Inference Method

DEFF Research Database (Denmark)

Ma, Zhanyu; Leijon, Arne; Tan, Zheng-Hua

2014-01-01

the predictive likelihood of the new upcoming data, especially when the amount of training data is small. The Bayesian estimation of a Dirichlet mixture model (DMM) is, in general, not analytically tractable. In our previous work, we have proposed a global variational inference-based method for approximately...... calculating the posterior distributions of the parameters in the DMM analytically. In this paper, we extend our previous study for the DMM and propose an algorithm to calculate the predictive distribution of the DMM with the local variational inference (LVI) method. The true predictive distribution of the DMM...... is analytically intractable. By considering the concave property of the multivariate inverse beta function, we introduce an upper-bound to the true predictive distribution. As the global minimum of this upper-bound exists, the problem is reduced to seek an approximation to the true predictive distribution...

PWR clad ballooning: The effect of circumferential clad temperature variations on the burst strain/burst temperature relationship

International Nuclear Information System (INIS)

Barlow, P.

1983-01-01

By experiment, it has been shown by other workers that there is a reduction in the creep ductility of Zircaloy 4 in the α+β phase transition region. Results from single rod burst tests also show a reduction in burst strain in the α+β phase region. In this report it is shown theoretically that for single rod burst tests in the presence of circumferential temperature gradients, the temperature dependence of the mean burst strain is not determined by temperature variations in creep ductility, but is governed by the temperature sensitivity of the creep strain rate, which is shown to be a maximum in the α+β phase transition region. To demonstrate this effect, the mean clad strain at burst was calculated for creep straining at different temperature levels in the α, α+β and β phase regions. Cross-pin temperature gradients were applied which produced strain variations around the clad which were greatest in the α+β phase region. The mean strain at burst was determined using a maximum local burst strain (i.e. a creep ductility) which is independent of temperature. By assuming cross-pin temperature gradients which are typical of those observed during burst tests, then the calculated mean burst strain/burst temperature relationship gave good agreement with experiment. The calculations also show that when circumferential temperature differences are present, the calculated mean strain at burst is not sensitive to variations in the magnitude of the assumed creep ductility. This reduces the importance of the assumed burst criterion in the calculations. Hence a temperature independent creep ductility (e.g. 100% local strain) is adequate as a burst criterion for calculations under PWR LOCA conditions. (author)

Complex Kohn variational principle for two-nucleon bound-state and scattering with the tensor potential

International Nuclear Information System (INIS)

Araujo Junior, C.F. de; Adhikari, S.K.; Tomio, L.

1993-10-01

Complex Kohn variational principle is applied to the numerical solution of the fully off-shell Lippmann-Schwinger equation for nucleon-nucleon scattering for various partial waves including the coupled 3 S 1 - 3 D 1 channel. Analytic expressions are obtained for all the integrals in the method for a suitable choice of expansion functions. Calculations with the partial waves 1 S 0 , 1 P 1 , 1 D 2 , and 3 S 1 - 3 D 1 of the Reid soft core potential show that the method converges faster than other solution schemes not only for the phase shift but also for the off-shell t matrix elements. It is also shown that its is trivial to modify this variational principle in order to make it suitable for bound-stage calculations. The bound-state approach is illustrated for the 3 S 1 - 3 D 1 channel of the Reid soft-core potential for calculating the deuteron binding, wave function and the D state asymptotic parameters. (author)

Between-school variation in physical activity, aerobic fitness, and organized sports participation

DEFF Research Database (Denmark)

Kristensen, Peter L; Olesen, Line G; Ried-Larsen, Mathias

2013-01-01

Abstract A large proportion of a child's day is spent at school interacting with certain physical surroundings, teachers, and school friends. Thus, schools could have a marked impact on establishing physical activity habits. The aim of the present study was to assess between-school variation...... between-school variation in physical activity provides information about the extent to which children adjust their physical activity habits according to the social and environmental circumstances that they share, and helps to plan future school-based physical activity studies, especially in terms...... of sample size and power calculation....

Time Variations of Observed H α Line Profiles and Precipitation Depths of Nonthermal Electrons in a Solar Flare

Energy Technology Data Exchange (ETDEWEB)

Falewicz, Robert; Radziszewski, Krzysztof; Rudawy, Paweł; Berlicki, Arkadiusz, E-mail: falewicz@astro.uni.wroc.pl, E-mail: radziszewski@astro.uni.wroc.pl, E-mail: rudawy@astro.uni.wroc.pl, E-mail: berlicki@astro.uni.wroc.pl [Astronomical Institute, University of Wrocław, 51-622 Wrocław, ul. Kopernika 11 (Poland)

2017-10-01

We compare time variations of the H α and X-ray emissions observed during the pre-impulsive and impulsive phases of the C1.1-class solar flare on 2013 June 21 with those of plasma parameters and synthesized X-ray emission from a 1D hydrodynamic numerical model of the flare. The numerical model was calculated assuming that the external energy is delivered to the flaring loop by nonthermal electrons (NTEs). The H α spectra and images were obtained using the Multi-channel Subtractive Double Pass spectrograph with a time resolution of 50 ms. The X-ray fluxes and spectra were recorded by RHESSI . Pre-flare geometric and thermodynamic parameters of the model and the delivered energy were estimated using RHESSI data. The time variations of the X-ray light curves in various energy bands and those of the H α intensities and line profiles were well correlated. The timescales of the observed variations agree with the calculated variations of the plasma parameters in the flaring loop footpoints, reflecting the time variations of the vertical extent of the energy deposition layer. Our result shows that the fast time variations of the H α emission of the flaring kernels can be explained by momentary changes of the deposited energy flux and the variations of the penetration depths of the NTEs.

Static and dynamic polarizabilities of Na- within a variationally stable coupled-channel hyperspherical method

International Nuclear Information System (INIS)

Masili, Mauro; Groote, J.J. de

2004-01-01

Using a model potential representation combined with a variationally stable method, we present a precise calculation of the electric dipole polarizabilities of the sodium negative ion (Na - ). The effective two-electron eigensolutions for Na - are obtained from a hyperspherical coupled-channel calculation. This approach allows efficient error control and insight into the system's properties through one-dimensional potential curves. Our result of 1018.3 a.u. for the static dipole polarizability is in agreement with previous calculations and supports our results for the dynamic polarizability, which has scarcely been investigated hitherto

RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields

Science.gov (United States)

Owens, Alec; Yachmenev, Andrey

2018-03-01

In this paper, a general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of field-free rovibrational states for evaluating the rovibrational matrix elements of high-rank Cartesian tensor operators and for solving the time-dependent Schrödinger equation. The effect of the external electric field is treated as a multipole moment expansion truncated at the second hyperpolarizability interaction term. Our fully numerical and computationally efficient method has been implemented in a new program, RichMol, which can simulate the effects of multiple external fields of arbitrary strength, polarization, pulse shape, and duration. Illustrative calculations of two-color orientation and rotational excitation with an optical centrifuge of NH3 are discussed.

Sensitivity of low energy brachytherapy Monte Carlo dose calculations to uncertainties in human tissue composition

Energy Technology Data Exchange (ETDEWEB)

Landry, Guillaume; Reniers, Brigitte; Murrer, Lars; Lutgens, Ludy; Bloemen-Van Gurp, Esther; Pignol, Jean-Philippe; Keller, Brian; Beaulieu, Luc; Verhaegen, Frank [Department of Radiation Oncology (MAASTRO), GROW-School for Oncology and Developmental Biology, Maastricht University Medical Center, Maastricht 6201 BN (Netherlands); Department of Radiation Oncology, Sunnybrook Health Sciences Centre, University of Toronto, Toronto, Ontario M4N 3M5 (Canada); Departement de Radio-Oncologie et Centre de Recherche en Cancerologie, de l' Universite Laval, CHUQ, Pavillon L' Hotel-Dieu de Quebec, Quebec G1R 2J6 (Canada) and Departement de Physique, de Genie Physique et d' Optique, Universite Laval, Quebec G1K 7P4 (Canada); Department of Radiation Oncology (MAASTRO), GROW-School for Oncology and Developmental Biology, Maastricht University Medical Center, Maastricht 6201 BN (Netherlands) and Medical Physics Unit, McGill University, Montreal General Hospital, Montreal, Quebec H3G 1A4 (Canada)

2010-10-15

Purpose: The objective of this work is to assess the sensitivity of Monte Carlo (MC) dose calculations to uncertainties in human tissue composition for a range of low photon energy brachytherapy sources: {sup 125}I, {sup 103}Pd, {sup 131}Cs, and an electronic brachytherapy source (EBS). The low energy photons emitted by these sources make the dosimetry sensitive to variations in tissue atomic number due to the dominance of the photoelectric effect. This work reports dose to a small mass of water in medium D{sub w,m} as opposed to dose to a small mass of medium in medium D{sub m,m}. Methods: Mean adipose, mammary gland, and breast tissues (as uniform mixture of the aforementioned tissues) are investigated as well as compositions corresponding to one standard deviation from the mean. Prostate mean compositions from three different literature sources are also investigated. Three sets of MC simulations are performed with the GEANT4 code: (1) Dose calculations for idealized TG-43-like spherical geometries using point sources. Radial dose profiles obtained in different media are compared to assess the influence of compositional uncertainties. (2) Dose calculations for four clinical prostate LDR brachytherapy permanent seed implants using {sup 125}I seeds (Model 2301, Best Medical, Springfield, VA). The effect of varying the prostate composition in the planning target volume (PTV) is investigated by comparing PTV D{sub 90} values. (3) Dose calculations for four clinical breast LDR brachytherapy permanent seed implants using {sup 103}Pd seeds (Model 2335, Best Medical). The effects of varying the adipose/gland ratio in the PTV and of varying the elemental composition of adipose and gland within one standard deviation of the assumed mean composition are investigated by comparing PTV D{sub 90} values. For (2) and (3), the influence of using the mass density from CT scans instead of unit mass density is also assessed. Results: Results from simulation (1) show that variations

Variational extension of the time-dependent mean field approach

International Nuclear Information System (INIS)

Flocard, H.

1989-01-01

We investigate an application of the variational principle of Balian and Veneroni for density operators and observables. Our choice for the trial spaces incorporates correlations in the density operator. It allows one to calculate the expectation values of both one-body and two-body observables. We derive a set of coupled equations which extends the TDHF formalism, and determines the evolution of the partition function, the one-body density and the second cumulant (it corresponds also to a truncation of the quantal counterpart of the BBKGY equations). By restricting further the trial space for the two-body observables, the variational principle generates simpler equations which still include the effects of a selected class of correlations on the evolution of the one-body density

Sample size calculation for comparing two negative binomial rates.

Science.gov (United States)

Zhu, Haiyuan; Lakkis, Hassan

2014-02-10

Negative binomial model has been increasingly used to model the count data in recent clinical trials. It is frequently chosen over Poisson model in cases of overdispersed count data that are commonly seen in clinical trials. One of the challenges of applying negative binomial model in clinical trial design is the sample size estimation. In practice, simulation methods have been frequently used for sample size estimation. In this paper, an explicit formula is developed to calculate sample size based on the negative binomial model. Depending on different approaches to estimate the variance under null hypothesis, three variations of the sample size formula are proposed and discussed. Important characteristics of the formula include its accuracy and its ability to explicitly incorporate dispersion parameter and exposure time. The performance of the formula with each variation is assessed using simulations. Copyright © 2013 John Wiley & Sons, Ltd.

Investigation of variation of additional enthalpy of proteins with respect to pH by statistical mechanical methods

International Nuclear Information System (INIS)

Oylumoglu, G.

2005-01-01

In this study variation of additional enthalpy with respect to pH has been investigated by the statistical mechanical methods.. To bring up the additional effect, the partition function of the proteins are calculated by single protein molecule approximation. From the partition function, free energies of the proteins are obtained and by this way additional free energy has been used in the calculation of the terms in the thermodynamical quantity. Additional enthalpy H D has been obtained by taking effective electric field E and constant dipole moment M as thermodynamical variables and using Maxwell Equations. In the presented semi phenomenological theory, necessary data are taken from the experimental study of P.L. Privalov. The variation in the additional enthalpy H D has been investigated in the pH interval of 1-5 and the results of the calculations are discussed for Lysozyme

Temporal super resolution using variational methods

DEFF Research Database (Denmark)

Keller, Sune Høgild; Lauze, Francois Bernard; Nielsen, Mads

2010-01-01

Temporal super resolution (TSR) is the ability to convert video from one frame rate to another and is as such a key functionality in modern video processing systems. A higher frame rate than what is recorded is desired for high frame rate displays, for super slow-motion, and for video/film format...... observed when watching video on large and bright displays where the motion of high contrast edges often seem jerky and unnatural. A novel motion compensated (MC) TSR algorithm using variational methods for both optical flow calculation and the actual new frame interpolation is presented. The flow...

Respiratory tract dose calculation considering physiological parameters from samples of Brazilian population

International Nuclear Information System (INIS)

Reis, A.; Lopes, R.; Lourenco, M.; Cardoso, J.

2006-01-01

The Human Respiratory Tract Model proposed by the ICRP Publication 66 accounts for the morphology and physiology of the respiratory tract. The ICRP 66 presents deposition fraction in the respiratory tract regions considering reference values from Caucasian man. However, in order to obtain a more accurate assessment of intake and dose the ICRP recommends the use of specific information when they are available. The application of parameters from Brazilian population in the deposition and in the clearance model shows significant variations in the deposition fractions and in the fraction of inhaled activity transferred to blood. The main objective of this study is to evaluate the influence in dose calculation to each region of the respiratory tract when physiological parameters from Brazilian population are applied in the model. The purpose of the dosimetric model is to evaluate dose to each tissues of respiratory tract that are potentially risk from inhaled radioactive materials. The committed equivalent dose, H.T., is calculated by the product of the total number of transformations of the radionuclide in tissue source S over a period of fifty years after incorporation and of the energy absorbed per unit mass in the target tissue T, for each radiation emitted per transformation in tissue source S. The dosimetric model of Human Respirator y Tract was implemented in the software Excel for Windows (version 2000) and H.T. was determined in two stages. First it was calculated the number of total transformations, US, considering the fractional deposition of activity in each source tissue and then it was calculated the total energy absorbed per unit mass S.E.E., in the target tissue. It was assumed that the radionuclide emits an alpha particle with average energy of 5.15 MeV. The variation in the fractional deposition in the compartments of the respiratory tract in changing the physiological parameters from Caucasian to Brazilian adult man causes variation in the number of

Reactor thermal behaviors under kinetics parameters variations in fast reactivity insertion

Energy Technology Data Exchange (ETDEWEB)

Abou-El-Maaty, Talal [Reactors Department, Atomic Energy Authority, Cairo 13759 (Egypt)], E-mail: talal22969@yahoo.com; Abdelhady, Amr [Reactors Department, Atomic Energy Authority, Cairo 13759 (Egypt)

2009-03-15

The influences of variations in some of the kinetics parameters affecting the reactivity insertion are considered in this study, it has been accomplished in order to acquire knowledge about the role that kinetic parameters play in prompt critical transients from the safety point of view. The kinetics parameters variations are limited to the effective delayed neutron fraction ({beta}{sub eff}) and the prompt neutron generation time ({lambda}). The reactor thermal behaviors under the variations in effective delayed neutron fraction and prompt neutron generation time included, the reactor power, maximum fuel temperature, maximum clad temperature, maximum coolant temperature and the mass flux variations at the hot channel. The analysis is done for a typical swimming pool, plate type research reactor with low enriched uranium. The scram system is disabled during the accidents simulations. Calculations were done using PARET code. As a result of simulations, it is concluded that, the reactor (ETRR2) thermal behavior is considerably more sensitive to the variation in the effective delayed neutron fraction than to the variation in prompt neutron generation time and the fast reactivity insertion in both cases causes a flow expansion and contraction at the hot channel exit. The amplitude of the oscillated flow is a qualitatively increases with the decrease in both {beta}{sub eff} and {lambda}.

Doppler-shifted auroral H β emission: a comparison between observations and calculations

Directory of Open Access Journals (Sweden)

F. Søraas

1994-08-01

Full Text Available Two sounding rockets equipped with photometers and particle detectors have been flown into proton auroras. The measured altitude dependence of the proton flux is compared with calculations based upon known energy-range relations for protons in air. Expressions suitable for numerical calculations of Doppler profiles at arbitrary angles to the geomagnetic field and at different heights within an aurora are developed. Profiles due to some typical proton spectra have been calculated and it is shown that altitude profiles at some wavelengths are more sensitive to the shape of the proton spectrum than are profiles at other wavelengths. Variations in the Hβ Doppler profile versus height for several angles with the magnetic field is studied. Profiles, as generated by the actually measured protons in the energy range 1 keV to 1 MeV, have been calculated and are compared with direct optical measurements made by ground and rocket photometers. The rocket photometers took measurements at different wavelengths within the Doppler profile. The correspondence between calculations and measurements is generally good. The total Hβ is calculated and fair agreement with the measured intensity is found.

Doppler-shifted auroral H β emission: a comparison between observations and calculations

Directory of Open Access Journals (Sweden)

K. Aarsnes

Full Text Available Two sounding rockets equipped with photometers and particle detectors have been flown into proton auroras. The measured altitude dependence of the proton flux is compared with calculations based upon known energy-range relations for protons in air. Expressions suitable for numerical calculations of Doppler profiles at arbitrary angles to the geomagnetic field and at different heights within an aurora are developed. Profiles due to some typical proton spectra have been calculated and it is shown that altitude profiles at some wavelengths are more sensitive to the shape of the proton spectrum than are profiles at other wavelengths. Variations in the Hβ Doppler profile versus height for several angles with the magnetic field is studied. Profiles, as generated by the actually measured protons in the energy range 1 keV to 1 MeV, have been calculated and are compared with direct optical measurements made by ground and rocket photometers. The rocket photometers took measurements at different wavelengths within the Doppler profile. The correspondence between calculations and measurements is generally good. The total Hβ is calculated and fair agreement with the measured intensity is found.

Improving the Calculation of The Potential Between Spherical and Deformed Nuclei

International Nuclear Information System (INIS)

Ismail, M.; Ramadan, Kh.A.

2000-01-01

The Heavy Ion (HI) interaction potential between spherical and deformed nuclei is improved by calculating its exchange part using finite range nucleon-nucleon (NN) force. We considered U 238 as a target nucleus and seven projectile nuclei to show the dependence of the HI potential on both the energy and orientation of the deformed target nucleus. The effect of finite range NN force has been found to produce significant changes in the HI potential. The variation of the barrier height V B , its thickness and its position R B due to the use of finite range NN force are significant. Such variation enhance the fusion cross-section at energy values just below the Coulomb barrier by a factor increasing with the mass number of projectile nucleus. (author)

Equivalence of the generalized and complex Kohn variational methods

Energy Technology Data Exchange (ETDEWEB)

Cooper, J N; Armour, E A G [School of Mathematical Sciences, University Park, Nottingham NG7 2RD (United Kingdom); Plummer, M, E-mail: pmxjnc@googlemail.co [STFC Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD (United Kingdom)

2010-04-30

For Kohn variational calculations on low energy (e{sup +} - H{sub 2}) elastic scattering, we prove that the phase shift approximation, obtained using the complex Kohn method, is precisely equal to a value which can be obtained immediately via the real-generalized Kohn method. Our treatment is sufficiently general to be applied directly to arbitrary potential scattering or single open channel scattering problems, with exchange if required. In the course of our analysis, we develop a framework formally to describe the anomalous behaviour of our generalized Kohn calculations in the regions of the well-known Schwartz singularities. This framework also explains the mathematical origin of the anomaly-free singularities we reported in a previous article. Moreover, we demonstrate a novelty: that explicit solutions of the Kohn equations are not required in order to calculate optimal phase shift approximations. We relate our rigorous framework to earlier descriptions of the Kohn-type methods.

Equivalence of the generalized and complex Kohn variational methods

International Nuclear Information System (INIS)

Cooper, J N; Armour, E A G; Plummer, M

2010-01-01

For Kohn variational calculations on low energy (e + - H 2 ) elastic scattering, we prove that the phase shift approximation, obtained using the complex Kohn method, is precisely equal to a value which can be obtained immediately via the real-generalized Kohn method. Our treatment is sufficiently general to be applied directly to arbitrary potential scattering or single open channel scattering problems, with exchange if required. In the course of our analysis, we develop a framework formally to describe the anomalous behaviour of our generalized Kohn calculations in the regions of the well-known Schwartz singularities. This framework also explains the mathematical origin of the anomaly-free singularities we reported in a previous article. Moreover, we demonstrate a novelty: that explicit solutions of the Kohn equations are not required in order to calculate optimal phase shift approximations. We relate our rigorous framework to earlier descriptions of the Kohn-type methods.

Fatigue analysis - computation of the actual strain range using elastic calculation

International Nuclear Information System (INIS)

Roche, R.L.

1987-04-01

The design codes used in nuclear industry do not contain all the same rules allowing to deduce from an elastic calculation the actual deformation variation. Knowledge of strain range is needed for fatigue analysis. Elastic calculation does not give the actual range. The aim of this paper is discussing ways to correct elastic results and proposing a practical method to do it. Two corrections are required. The first one is related to elastic follow up effect when shakedown is not obtained (correction on secondary stress). The second one is related to stress raisers effect (correction on peak stress). It is shown that NEUBER's rule is not convenient for the second correction when shakedown is not fulfilled [fr

The steady part of the secular variation of the Earth's magnetic field

Science.gov (United States)

Bloxham, Jeremy

1992-01-01

The secular variation of the Earth's magnetic field results from the effects of magnetic induction in the fluid outer core and from the effects of magnetic diffusion in the core and the mantle. Adequate observations to map the magnetic field at the core-mantle boundary extend back over three centuries, providing a model of the secular variation at the core-mantle boundary. Here we consider how best to analyze this time-dependent part of the field. To calculate steady core flow over long time periods, we introduce an adaptation of our earlier method of calculating the flow in order to achieve greater numerical stability. We perform this procedure for the periods 1840-1990 and 1690-1840 and find that well over 90 percent of the variance of the time-dependent field can be explained by simple steady core flow. The core flows obtained for the two intervals are broadly similar to each other and to flows determined over much shorter recent intervals.

Electronic structure calculations on nitride semiconductors and their alloys

International Nuclear Information System (INIS)

Dugdale, D.

2000-09-01

Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)

Diagrams of the variations in the free energy of formation of metallic compounds (1960); Diagrammes de variations d'energie libre de formation des composes metalliques (1960)

Energy Technology Data Exchange (ETDEWEB)

Darras, R; Loriers, H [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

1960-07-01

The variations in the standard free energy {delta}G produced during the formation of the principal simple metallic compounds have been calculated as a function of the temperature from recently published data, and are presented in convenient diagram form. Their usefulness in metallurgy is illustrated by some possible applications. (author) [French] Les variations d'energie libre standard {delta}G intervenant lors de la formation des principaux composes metalliques simples ont ete calculees, en fonction de la temperature, d'apres les donnees recentes de la litterature et rassemblees sous forme de diagrammes d'utilisation commode. Leur interet certain en metallurgie est concretise par quelques exemples d'applications possibles. (auteur)

Calculation of accelerating electric fields in the CO2 injector

International Nuclear Information System (INIS)

Baron, E.

1999-01-01

The accelerating structure in the injecting cyclotron for O.A.E. can be divided, if one takes the inflector exit as departure point, into the following two regions: 1. the relatively complex central zone comprising three accelerating gaps which is flanked by vertical pillars destined to increase the transit time factor and, at the same time, to reduce the influence of electric field vertical components; 2. the so-called 'large radius' subsequent zone where the gaps are no longer radially delimited. To study the behavior of the individual trajectories in these fields, the equations of motion must be integrated step by step (for instance by Runge-Kutta method) what implies the knowledge of field (or at least of potential) in every point. This is the method for the calculation of potential contour maps which is presented here; the potentials are static, and a sinusoidal time variation is subsequently applied to perform dynamical calculations. The paper has the following sections: 1. Introduction; 2. Potential and large radius field components; 2.1. Calculation of median plane potential; 2.2. Calculation of the off-median-plane potential and field; 3. Potential in the central region; 4. Further Developments

Wall attenuation and scatter corrections for ion chambers: measurements versus calculations

Energy Technology Data Exchange (ETDEWEB)

Rogers, D W.O.; Bielajew, A F [National Research Council of Canada, Ottawa, ON (Canada). Div. of Physics

1990-08-01

In precision ion chamber dosimetry in air, wall attenuation and scatter are corrected for A{sub wall} (K{sub att} in IAEA terminology, K{sub w}{sup -1} in standards laboratory terminology). Using the EGS4 system the authors show that Monte Carlo calculated A{sub wall} factors predict relative variations in detector response with wall thickness which agree with all available experimental data within a statistical uncertainty of less than 0.1%. They calculated correction factors for use in exposure and air kerma standards are different by up to 1% from those obtained by extrapolating these same measurements. Using calculated correction factors would imply increases of 0.7-1.0% in the exposure and air kerma standards based on spherical and large diameter, large length cylindrical chambers and decreases of 0.3-0.5% for standards based on large diameter pancake chambers. (author).

Principal components analysis of protein structure ensembles calculated using NMR data

International Nuclear Information System (INIS)

Howe, Peter W.A.

2001-01-01

One important problem when calculating structures of biomolecules from NMR data is distinguishing converged structures from outlier structures. This paper describes how Principal Components Analysis (PCA) has the potential to classify calculated structures automatically, according to correlated structural variation across the population. PCA analysis has the additional advantage that it highlights regions of proteins which are varying across the population. To apply PCA, protein structures have to be reduced in complexity and this paper describes two different representations of protein structures which achieve this. The calculated structures of a 28 amino acid peptide are used to demonstrate the methods. The two different representations of protein structure are shown to give equivalent results, and correct results are obtained even though the ensemble of structures used as an example contains two different protein conformations. The PCA analysis also correctly identifies the structural differences between the two conformations

An investigation into the use of calculating the first derivative of absorbance spectra as a tool for forensic fibre analysis.

Science.gov (United States)

Wiggins, K; Palmer, R; Hutchinson, W; Drummond, P

2007-05-01

A range of fibre samples was measured using J&M MSP400 and J&M MSP800 microspectrophotometers across the visible and UV/visible wavelength ranges respectively. The first derivative of the absorbance spectra was then calculated and studied. When the absorbance spectra produced for some samples were broad and featureless, the first derivative spectra provided more points of comparison that facilitated discrimination. For many of the samples, calculating the first derivative did not result in any additional discrimination due to the high number of points of comparison present in the absorbance spectra. However, for the samples that exhibited a high level of intra-sample colour variation (e.g. through uneven dye uptake common in cotton and wool, etc.), which was evident in the absorbance spectra, the associated first derivative spectra highlighted this variation between the fibres and could potentially have resulted in false exclusions. The results show that whilst calculating first derivative can be a useful aid in the comparison of spectra, a high degree of caution is required when applying this method to fibres which exhibit a large intra-sample variation in colour.

Dynamics of nonholonomic systems from variational principles embedded variation identity

International Nuclear Information System (INIS)

Guo Yongxin; Liu Shixing; Liu Chang; Chang Peng

2009-01-01

Nondeterminacy of dynamics, i.e., the nonholonomic or the vakonomic, fundamental variational principles, e.g., the Lagrange-d'Alembert or Hamiltonian, and variational operators, etc., of nonholonomic mechanical systems can be attributed to the non-uniqueness of ways how to realize nonholonomic constraints. Making use of a variation identity of nonholonomic constraints embedded into the Hamilton's principle with the method of Lagrange undetermined multipliers, three kinds of dynamics for the nonholonomic systems including the vakonomic and nonholonomic ones and a new one are obtained if the variation is respectively reduced to three conditional variations: vakonomic variation, Hoelder's variation and Suslov's variation, defined by the identity. Therefore, different dynamics of nonholonomic systems can be derived from an integral variational principle, utilizing one way of embedding constraints into the principle, with different variations. It is verified that the similar embedding of the identity into the Lagrange-d'Alembert principle gives rise to the nonholonomic dynamics but fails to give the vakonomic one unless the constraints are integrable.

Real-time simulation of response to load variation for a ship reactor based on point-reactor double regions and lumped parameter model

Energy Technology Data Exchange (ETDEWEB)

Wang Qiao; Zhang De [Department of Nuclear Energy Science and Engineering, Naval University of Engineering, Wuhan 430033 (China); Chen Wenzhen, E-mail: Cwz2@21cn.com [Department of Nuclear Energy Science and Engineering, Naval University of Engineering, Wuhan 430033 (China); Chen Zhiyun [Department of Nuclear Energy Science and Engineering, Naval University of Engineering, Wuhan 430033 (China)

2011-05-15

Research highlights: > We calculate the variation of main parameters of the reactor core by the Simulink. > The Simulink calculation software (SCS) can deal well with the stiff problem. > The high calculation precision is reached with less time, and the results can be easily displayed. > The quick calculation of ship reactor transient can be achieved by this method. - Abstract: Based on the point-reactor double regions and lumped parameter model, while the nuclear power plant second loop load is increased or decreased quickly, the Simulink calculation software (SCS) is adopted to calculate the variation of main physical and thermal-hydraulic parameters of the reactor core. The calculation results are compared with those of three-dimensional simulation program. It is indicated that the SCS can deal well with the stiff problem of the point-reactor kinetics equations and the coupled problem of neutronics and thermal-hydraulics. The high calculation precision can be reached with less time, and the quick calculation of parameters of response to load disturbance for the ship reactor can be achieved. The clear image of the calculation results can also be displayed quickly by the SCS, which is very significant and important to guarantee the reactor safety operation.

Variation in computer time with geometry prescription in monte carlo code KENO-IV

International Nuclear Information System (INIS)

Gopalakrishnan, C.R.

1988-01-01

In most studies, the Monte Carlo criticality code KENO-IV has been compared with other Monte Carlo codes, but evaluation of its performance with different box descriptions has not been done so far. In Monte Carlo computations, any fractional savings of computing time is highly desirable. Variation in computation time with box description in KENO for two different fast reactor fuel subassemblies of FBTR and PFBR is studied. The K eff of an infinite array of fuel subassemblies is calculated by modelling the subassemblies in two different ways (i) multi-region, (ii) multi-box. In addition to these two cases, excess reactivity calculations of FBTR are also performed in two ways to study this effect in a complex geometry. It is observed that the K eff values calculated by multi-region and multi-box models agree very well. However the increase in computation time from the multi-box to the multi-region is considerable, while the difference in computer storage requirements for the two models is negligible. This variation in computing time arises from the way the neutron is tracked in the two cases. (author)

Variational second-order Moller-Plesset theory based on the Luttinger-Ward functional

NARCIS (Netherlands)

Dahlen, NE; von Barth, U

2004-01-01

In recent years there have been some rather successful applications of a new variational technique for calculating the total energies of electronic systems. The new method is based on many-body perturbation theory and uses the one-electron Green function as the basic "variable" rather than the wave

Reduced dimension rovibrational variational calculations of the S{sub 1} state of C{sub 2}H{sub 2}. II. The S{sub 1} rovibrational manifold and the effects of isomerization

Energy Technology Data Exchange (ETDEWEB)

Changala, P. Bryan, E-mail: bryan.changala@colorado.edu; Baraban, Joshua H.; Field, Robert W. [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States); Stanton, John F. [Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712 (United States); Merer, Anthony J. [Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan and Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1 (Canada)

2014-01-14

Reduced dimension variational calculations have been performed for the rovibrational level structure of the S{sub 1} state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm{sup −1} above the trans, and the barrier to cis-trans isomerization lies about 5000 cm{sup −1} above the trans minimum. The trans vibrations ν{sub 4} (torsion) and ν{sub 6} (asym. bend) interact very strongly by Darling-Dennison and Coriolis resonances, such that their combination levels and overtones form polyads with unexpected structures. Both conformers exhibit very large x{sub 36} cross-anharmonicity since the pathway to isomerization is a combination of ν{sub 6} and ν{sub 3} (sym. bend). Near the isomerization barrier, the vibrational levels show an even-odd K-staggering of their rotational levels as a result of quantum mechanical tunneling through the barrier. The present calculations address all of these complications, and reproduce the observed K-structures of the bending and C–C stretching levels with good qualitative accuracy. It is expected that they will assist with the assignment of the irregular patterns near the isomerization barrier.

Progress in classical and quantum variational principles

International Nuclear Information System (INIS)

Gray, C G; Karl, G; Novikov, V A

2004-01-01

We review the development and practical uses of a generalized Maupertuis least action principle in classical mechanics in which the action is varied under the constraint of fixed mean energy for the trial trajectory. The original Maupertuis (Euler-Lagrange) principle constrains the energy at every point along the trajectory. The generalized Maupertuis principle is equivalent to Hamilton's principle. Reciprocal principles are also derived for both the generalized Maupertuis and the Hamilton principles. The reciprocal Maupertuis principle is the classical limit of Schroedinger's variational principle of wave mechanics and is also very useful to solve practical problems in both classical and semiclassical mechanics, in complete analogy with the quantum Rayleigh-Ritz method. Classical, semiclassical and quantum variational calculations are carried out for a number of systems, and the results are compared. Pedagogical as well as research problems are used as examples, which include nonconservative as well as relativistic systems. '... the most beautiful and important discovery of Mechanics.' Lagrange to Maupertuis (November 1756)

Characteristics of seasonal variation and solar activity dependence of the geomagnetic solar quiet daily variation

Science.gov (United States)

Shinbori, A.; Koyama, Y.; Nose, M.; Hori, T.

2017-12-01

Characteristics of seasonal variation and solar activity dependence of the X- and Y-components of the geomagnetic solar quiet (Sq) daily variation at Memanbetsu in mid-latitudes and Guam near the equator have been investigated using long-term geomagnetic field data with 1-h time resolution from 1957 to 2016. In this analysis, we defined the quiet day when the maximum value of the Kp index is less than 3 for that day. In this analysis, we used the monthly average of the adjusted daily F10.7 corresponding to geomagnetically quiet days. For identification of the monthly mean Sq variation in the X and Y components (Sq-X and Sq-Y), we first determined the baseline of the X and Y components from the average value from 22 to 2 h (LT: local time) for each quiet day. Next, we calculated a deviation from the baseline of the X- and Y-components of the geomagnetic field for each quiet day, and computed the monthly mean value of the deviation for each local time. As a result, Sq-X and Sq-Y shows a clear seasonal variation and solar activity dependence. The amplitude of seasonal variation increases significantly during high solar activities, and is proportional to the solar F10.7 index. The pattern of the seasonal variation is quite different between Sq-X and Sq-Y. The result of the correlation analysis between the solar F10.7 index and Sq-X and Sq-Y shows almost the linear relationship, but the slope and intercept of the linear fitted line varies as function of local time and month. This implies that the sensitivity of Sq-X and Sq-Y to the solar activity is different for different local times and seasons. The local time dependence of the offset value of Sq-Y at Guam and its seasonal variation suggest a magnetic field produced by inter-hemispheric field-aligned currents (FACs). From the sign of the offset value of Sq-Y, it is infer that the inter-hemispheric FACs flow from the summer to winter hemispheres in the dawn and dusk sectors and from the winter to summer hemispheres in

Secondary charged particle spectra and kerma calculations

International Nuclear Information System (INIS)

Coyne, J.J.; Gerstenberg, H.M.; Hennen, L.A.

1985-01-01

The calculation of kerma factors from known cross sections is not as simple as is often implied. The kerma factors are strongly influenced by the reaction mechanism assumed. An important example of this dependence on the reaction mechanism is the contribution of the 12 C(n,n')3α reaction to the total kerma in carbon. First, a short review will be given of the ENDF/B-V carbon cross sections which were used in the calculation of carbon kerma factors. Using the reaction channels implied in the ENDF/B-V evaluation, the contribution of various reactions to the total kerma factors in carbon will be given. A detailed analysis of the reaction mechanisms which could contribute to the (n,n')3α reaction in carbon has been carried out. First their contribution to kerma, independent of cross section, will be calculated and then the initial spectra of alpha particles produced by the various reaction mechanisms will be given. A discussion of possible ways of experimentally distinguishing the reaction mechanisms will be made by comparing their different initial spectra and their variation in kerma with neutron energy. Finally, the event-size spectra for tissue-equivalent proportional counters will be presented, giving only the contributions from the (n,n')3α reaction and its various possible reaction channels. 3 refs., 11 figs., 4 tabs

RHFPPP, SCF-LCAO-MO Calculation for Closed Shell and Open Shell Organic Molecules

International Nuclear Information System (INIS)

Bieber, A.; Andre, J.J.

1987-01-01

1 - Nature of physical problem solved: Complete program performs SCF-LCAO-MO calculations for both closed and open-shell organic pi-molecules. The Pariser-Parr-People approximations are used with- in the framework of the restricted Hartree-Fock method. The SCF calculation is followed, if desired, by a variational configuration interaction (CI) calculation including singly excited configurations. 2 - Method of solution: A standard procedure is used; at each step a real symmetric matrix has to be diagonalized. The self-consistency is checked by comparing the eigenvectors between two consecutive steps. 3 - Restrictions on the complexity of the problem: i) The calculations are restricted to planar molecules. ii) In order to avoid accumulation of round-off errors, in the iterative procedure, double precision arithmetic is used. iii) The program is restricted to systems up to about 16 atoms; however the size of the systems can easily be modified if required

Stepwise optimization and global chaos of nonlinear parameters in exact calculations of few-particle systems

International Nuclear Information System (INIS)

Frolov, A.M.

1986-01-01

The problem of exact variational calculations of few-particle systems in the exponential basis of the relative coordinates using nonlinear parameters is studied. The techniques of stepwise optimization and global chaos of nonlinear parameters are used to calculate the S and P states of homonuclear muonic molecules with an error of no more than +0.001 eV. The global-chaos technique also has proved to be successful in the case of the nuclear systems 3 H and 3 He

Shielding calculations for neutron calibration bunker using Monte Carlo code MCNP-4C

International Nuclear Information System (INIS)

Suman, H.; Kharita, M. H.; Yousef, S.

2008-02-01

In this work, the dose arising from an Am-Be source of 10 8 neutron/sec strength located inside the newly constructed neutron calibration bunker in the National Radiation Metrology Laboratories, was calculated using MCNP-4C code. It was found that the shielding of the neutron calibration bunker is sufficient. As the calculated dose is not expected to exceed in inhabited areas 0.183 μSv/hr, which is 10 times smaller than the regulatory dose constraints. Hence, it can be concluded that the calibration bunker can house - from the external exposure point of view - an Am-Be neutron source of 10 9 neutron/sec strength. It turned out that the neutron dose from the source is few times greater than the photon dose. The sky shine was found to contribute significantly to the total dose. This contribution was estimated to be 60% of the neutron dose and 10% of the photon dose. The systematic uncertainties due to various factors have been assessed and was found to be between 4 and 10% due to concrete density variations; 15% due to the dose estimation method; 4 -10% due to weather variations (temperature and moisture). The calculated dose was highly sensitive to the changes in source spectra. The uncertainty due to the use of two different neutron spectra is about 70%.(author)

Influence of simulation assumptions and input parameters on energy balance calculations of residential buildings

International Nuclear Information System (INIS)

Dodoo, Ambrose; Tettey, Uniben Yao Ayikoe; Gustavsson, Leif

2017-01-01

In this study, we modelled the influence of different simulation assumptions on energy balances of two variants of a residential building, comprising the building in its existing state and with energy-efficient improvements. We explored how selected parameter combinations and variations affect the energy balances of the building configurations. The selected parameters encompass outdoor microclimate, building thermal envelope and household electrical equipment including technical installations. Our modelling takes into account hourly as well as seasonal profiles of different internal heat gains. The results suggest that the impact of parameter interactions on calculated space heating of buildings is somewhat small and relatively more noticeable for an energy-efficient building in contrast to a conventional building. We find that the influence of parameters combinations is more apparent as more individual parameters are varied. The simulations show that a building's calculated space heating demand is significantly influenced by how heat gains from electrical equipment are modelled. For the analyzed building versions, calculated final energy for space heating differs by 9–14 kWh/m"2 depending on the assumed energy efficiency level for electrical equipment. The influence of electrical equipment on calculated final space heating is proportionally more significant for an energy-efficient building compared to a conventional building. This study shows the influence of different simulation assumptions and parameter combinations when varied simultaneously. - Highlights: • Energy balances are modelled for conventional and efficient variants of a building. • Influence of assumptions and parameter combinations and variations are explored. • Parameter interactions influence is apparent as more single parameters are varied. • Calculated space heating demand is notably affected by how heat gains are modelled.

On the use of antithetic variates in particle transport problems

International Nuclear Information System (INIS)

Milgram, M.S.

2001-01-01

The possible use of antithetic variates as a method of variance reduction in particle transport problems is investigated, by performing some numerical experiments. It is found that if variance reduction is not very carefully defined, it is possible, with antithetic variates, to spuriously detect reduction, or not detect true reduction. Once such subtleties are overcome, it is shown that antithetic variates can reduce variance in multidimensional integration up to a point. The phenomenon of spontaneous correlation is defined and identified as the cause of failure. The surprising result that it sometimes pays to track non-contributing particle histories is demonstrated by means of a zero variance integration analogue. The principles developed in the investigation of multi-variable integration are then employed in a simple calculation of energy deposition using the EGS4 computer code. Promising results are obtained for the total energy deposition problem, but the depth/dose problem remains unsolved. Possible means of overcoming the difficulties are suggested

Experimental Guidance for Isospin Symmetry Breaking Calculations via Single Neutron Pickup Reactions

Science.gov (United States)

Leach, K. G.; Garrett, P. E.; Bangay, J. C.; Bianco, L.; Demand, G. A.; Finlay, P.; Green, K. L.; Phillips, A. A.; Rand, E. T.; Sumithrarachchi, C. S.; Svensson, C. E.; Triambak, S.; Wong, J.; Ball, G.; Faestermann, T.; Krücken, R.; Hertenberger, R.; Wirth, H.-F.; Towner, I. S.

2013-03-01

Recent activity in superallowed isospin-symmetry-breaking correction calculations has prompted interest in experimental confirmation of these calculation techniques. The shellmodel set of Towner and Hardy (2008) include the opening of specific core orbitals that were previously frozen. This has resulted in significant shifts in some of the δC values, and an improved agreement of the individual corrected {F}t values with the adopted world average of the 13 cases currently included in the high-precision evaluation of Vud. While the nucleus-to-nucleus variation of {F}t is consistent with the conserved-vector-current (CVC) hypothesis of the Standard Model, these new calculations must be thoroughly tested, and guidance must be given for their improvement. Presented here are details of a 64Zn(ěcd, t)63Zn experiment, undertaken to provide such guidance.

Calculation of control rods in rectangular reactor, and applications (1960)

International Nuclear Information System (INIS)

Goshen, S.; Pazy, A.

1960-01-01

The aim of this report is to find a method for estimating the anti-reactivity of control rods perpendicular to the axis in a cylindrical pile. The paper is divided into two parts. In the first is given a method of calculating control rods in a rectangular pile, similar to the Nordheim-Scalettar method for cylindrical piles. As an example the formulas are given for the theories of one and two neutron groups, the generalisation for several groups being evident. In the second part we find by a variation method a formula for estimating the Laplacian of a pile, which may be divided into parallelepipeds for which the Laplacian are given. Finally, this formula is used to calculate the anti-reactivity of rods perpendicular to the axis in a cylindrical pile. (author) [fr

Dynamics of nonholonomic systems from variational principles embedded variation identity

Energy Technology Data Exchange (ETDEWEB)

Guo Yongxin, E-mail: yxguo@lnu.edu.c [College of Physics, Liaoning University, Shenyang 110036 (China); Liu Shixing [College of Physics, Liaoning University, Shenyang 110036 (China); Liu Chang; Chang Peng [Department of Applied Mechanics, Beijing Institute of Technology, Beijing 100081 (China)

2009-10-19

Nondeterminacy of dynamics, i.e., the nonholonomic or the vakonomic, fundamental variational principles, e.g., the Lagrange-d'Alembert or Hamiltonian, and variational operators, etc., of nonholonomic mechanical systems can be attributed to the non-uniqueness of ways how to realize nonholonomic constraints. Making use of a variation identity of nonholonomic constraints embedded into the Hamilton's principle with the method of Lagrange undetermined multipliers, three kinds of dynamics for the nonholonomic systems including the vakonomic and nonholonomic ones and a new one are obtained if the variation is respectively reduced to three conditional variations: vakonomic variation, Hoelder's variation and Suslov's variation, defined by the identity. Therefore, different dynamics of nonholonomic systems can be derived from an integral variational principle, utilizing one way of embedding constraints into the principle, with different variations. It is verified that the similar embedding of the identity into the Lagrange-d'Alembert principle gives rise to the nonholonomic dynamics but fails to give the vakonomic one unless the constraints are integrable.

Service Quality in the U.S. Airline Industry: Variations in Performance Within Airlines and Between Airlines and the Industry

Science.gov (United States)

Rhoades, Dawna L.; Waguespack, Blaise, Jr.

2000-01-01

This study examined the service quality of 25 U.S. airlines (1987-1996) using data from the Department of Transportation's Air Travel Consumer Report. After a total quality and total complaint rate was calculated for these airlines, a 95 percent confidence interval was placed around the yearly and company means calculated to examine those cases that were significantly different from the mean. Results indicate that while the major carriers are converging toward a higher level of quality, there continues to be significant yearly variation. The service quality of regional carriers was much lower than major carriers and showed much greater variation.

Cigarette price level and variation in five Southeast Asian countries.

Science.gov (United States)

Liber, Alex C; Ross, Hana; Ratanachena, Sophapan; Dorotheo, E Ulysses; Foong, Kin

2015-06-01

To monitor and analyse impacts of the interaction between tobacco excise tax policy and industry price strategy, on the price level and variation of cigarettes sold in five Southeast Asian countries (Indonesia, Cambodia, Lao PDR, the Philippines and Vietnam). Prices of cigarette sold by sticks and packs were collected through an in-person survey of retailers during 2011. Mean cigarette prices and price variation were calculated in each study country for single cigarettes, whole packs and brand groups. Price variation of whole packs was greater in countries with ad-valorem excise tax structures (Cambodia, Lao PDR and Vietnam) than in countries with multitiered specific excise taxes (Indonesia and the Philippines). The price variation for single sticks appeared to be driven by local currency denomination. Cigarettes sold individually cost more per stick than cigarettes sold in whole packs in every brand group except for Indonesia's domestic brands. Tobacco industry strategy and excise tax structure drove the price level and variation of cigarettes sold in packs, while currency denominations influence the selling price of single sticks. To maximise the effectiveness of tobacco tax policies, countries should adopt specific excise tax structures to decrease cigarette price variation, which would minimise opportunities for smokers to 'trade down' to a cheaper brand to avoid a tax-driven price increase. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

The interpretation of animal data in the calculation of doses from new radiolabeled compounds

International Nuclear Information System (INIS)

Naylor, G.P.L.; Ellender, M.; Harrison, J.D.

1992-01-01

At NRPB, dose calculations are performed for pharmaceutical companies wishing to obtain approval for human volunteer experiments. Animal data from one or more species are used to estimate the radiation doses to humans that would result from the administration of novel radiolabeled compounds. The calculations themselves are straightforward, but the animal data can be interpreted in different ways, leading to variations in the calculated dose. Doses to the gut compartments usually dominate the committed effective dose equivalent, but retention in other tissues may be important for some compounds. Long-term retention components in tissues can affect doses considerably, and the binding of many radiopharmaceuticals to melanin means that doses to the eye are particularly important. The effect of these considerations on calculating doses are considered, as well as the effect of changes in risk estimates and tissue weighting factors

Lack of circadian variation in the activity of the autonomic nervous system after major abdominal operations

DEFF Research Database (Denmark)

Gögenur, Ismail; Rosenberg-Adamsen, Susan; Lie, Claus

2002-01-01

OBJECTIVE: Most sudden postoperative deaths occur during the night and we conjectured that this was associated with circadian variations in the autonomic nervous tone, reflected in heart rate variability. DESIGN: Prospective clinical study. SETTINGS: University hospital, Denmark. SUBJECTS: 44...... OUTCOME MEASURES: Heart rate and heart rate variability. RESULTS: Circadian variation calculated from the SDNN (p = 0.43) the pNN50 (p = 0.11), the RMSSD (p = 0.47), and mean NN:SDNN ratio (p = 0.13) was absent postoperatively. Circadian variation in the heart rate was present but was set on a higher...... level compared with reference values. CONCLUSION: After major abdominal operations there was a lack of circadian variation in the autonomic nervous tone....

Seasonal variations of intensity of muons and electrons of decay in points of probe measurements of cosmic radiation in the atmosphere

International Nuclear Information System (INIS)

Kurguzova, A.I.; Charakhch'yan, T.N.

1983-01-01

Altitude-dependent intensities of muon and electron decay are calculated for the summer and winter seasons in the regions of Murmansk, Moscow, Alma-Ata and Mirnyj (the Antarctica). Values of the calculated temperature coefficients of muonf and electron decay for three levels (50, 500 and 1000 g/cm 2 ) are given. Seasonal variations of the muone and electron intensities are practically the same for all the points at depths X > 300 g/cm 2 (approximately 5% for muons and approximately 1% for electrons); at depths X 2 in Mirnyj the variations are considerably higher than in other points. Seasonal variations of the cosmic ray intensity on the surface of the Earth make up approximately 4%, in the low atmosphere (X=500 g/cm 2 ) they make up approximately 2%. In Mirnyj the seasonal variations of cosmic rays in the stratosphere (X=50 g/cm 2 ) also make up approximately 2%

Temporal variations in supraglacial debris distribution on Baltoro Glacier, Karakoram between 2001 and 2012

Science.gov (United States)

Gibson, Morgan J.; Glasser, Neil F.; Quincey, Duncan J.; Mayer, Christoph; Rowan, Ann V.; Irvine-Fynn, Tristram D. L.

2017-10-01

Distribution of supraglacial debris in a glacier system varies spatially and temporally due to differing rates of debris input, transport and deposition. Supraglacial debris distribution governs the thickness of a supraglacial debris layer, an important control on the amount of ablation that occurs under such a debris layer. Characterising supraglacial debris layer thickness on a glacier is therefore key to calculating ablation across a glacier surface. The spatial pattern of debris thickness on Baltoro Glacier has previously been calculated for one discrete point in time (2004) using satellite thermal data and an empirically based relationship between supraglacial debris layer thickness and debris surface temperature identified in the field. Here, the same empirically based relationship was applied to two further datasets (2001, 2012) to calculate debris layer thickness across Baltoro Glacier for three discrete points over an 11-year period (2001, 2004, 2012). Surface velocity and sediment flux were also calculated, as well as debris thickness change between periods. Using these outputs, alongside geomorphological maps of Baltoro Glacier produced for 2001, 2004 and 2012, spatiotemporal changes in debris distribution for a sub-decadal timescale were investigated. Sediment flux remained constant throughout the 11-year period. The greatest changes in debris thickness occurred along medial moraines, the locations of mass movement deposition and areas of interaction between tributary glaciers and the main glacier tongue. The study confirms the occurrence of spatiotemporal changes in supraglacial debris layer thickness on sub-decadal timescales, independent of variation in surface velocity. Instead, variation in rates of debris distribution are primarily attributed to frequency and magnitude of mass movement events over decadal timescales, with climate, regional uplift and erosion rates expected to control debris inputs over centurial to millennial timescales. Inclusion

Enabling Students to Understand Measures of Central Tendency and Variation

Science.gov (United States)

Suco, Erika; Samere, Marie; Hong, Siu Lun

2012-01-01

Somewhere in a programme of study for mathematics in Key Stages 3 and 4 you would expect to find the terms mean, mode, median, and range. You might even find the terms central tendency, and variation. Many students following such a programme will be able to calculate the mean, most will be able to quote the mode, and some students will be able to…

The variation of interstellar element abundances with hydrogen density

International Nuclear Information System (INIS)

Keenan, F.P.; Hibbert, A.; Dufton, P.L.; Murray, M.J.

1986-01-01

The variation of the interstellar nitrogen, oxygen and magnesium abundances with mean line-of-sight hydrogen density is analysed in terms of a two-component model, which consists of warm, low-density neutral gas and cold clouds. In all cases the gas-phase abundances have been deduced using reliable oscillator strengths specifically calculated for this purpose. Depletions in the warm and cold gas, are derived from non-linear least-squares fits to the data. (author)

Isochronization calculations for the Indiana University cyclotron

International Nuclear Information System (INIS)

Jones, W.P.

1975-01-01

A series of calculations using measured magnetic fields was performed to determine the optimal gradient coil currents for the wide range of operating conditions to be experienced by the Indiana University main stage cyclotron. Depending on the particle type to be accelerated and final energy desired, the required radial field increase varies from 0.5 percent to 22 percent. An iterative least squares fitting technique is used to minimize orbit time variations. For the acceleration of 200 MeV protons (330 revolutions, fourth harmonic), the maximum phase excursion is predicted to be less than two rf degrees. The technique used can be adapted to using measured phase histories to predict corrections to gradient coil currents. (auth)

Calculations for Extra Well Shielding for 15 MV Clinical Linear accelerator

International Nuclear Information System (INIS)

Mahmoud, M.A.; Emran, M.M.; Ahmad, A.S.

2000-01-01

A radiological survey was conducted around the walls of a clinical linear accelerator (Siemens Mevatron) in South Egypt Cancer Institute, Assiut University. Neutron measurements showed adequate results for all beam orientations. Photon measurements showed adequate results for all beam orientations except for beam orientation 270 degree, facing the control room. During operation, photon measurements were taken in order to calculate the additional shield thickness required to reduce measurements to accepted values. For convenience, lead was the material of choice for extra shielding. A value for the build up factor needed in the calculations of broad beam attenuation was estimated. Measurements inside the control room after adding the calculated lead thickness are much lower than the annual effective equivalent dose limits recommended by the ICRP-60 (International Commission on Radiation Protection) for occupational exposure. Also, measurements taken in the patients waiting hall recorded levels consistent with the six-hour daily occupancy for members of the public. The value of the build up factor was verified by calculations. Also the variation of build up factor distance from the field centre was calculated. Important and useful recommendations were reached from this experience which should be discussed to avoid facing similar situations in radiotherapy departments in Egypt

Performance of quantum Monte Carlo for calculating molecular bond lengths

Energy Technology Data Exchange (ETDEWEB)

Cleland, Deidre M., E-mail: deidre.cleland@csiro.au; Per, Manolo C., E-mail: manolo.per@csiro.au [CSIRO Virtual Nanoscience Laboratory, 343 Royal Parade, Parkville, Victoria 3052 (Australia)

2016-03-28

This work investigates the accuracy of real-space quantum Monte Carlo (QMC) methods for calculating molecular geometries. We present the equilibrium bond lengths of a test set of 30 diatomic molecules calculated using variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC) methods. The effect of different trial wavefunctions is investigated using single determinants constructed from Hartree-Fock (HF) and Density Functional Theory (DFT) orbitals with LDA, PBE, and B3LYP functionals, as well as small multi-configurational self-consistent field (MCSCF) multi-determinant expansions. When compared to experimental geometries, all DMC methods exhibit smaller mean-absolute deviations (MADs) than those given by HF, DFT, and MCSCF. The most accurate MAD of 3 ± 2 × 10{sup −3} Å is achieved using DMC with a small multi-determinant expansion. However, the more computationally efficient multi-determinant VMC method has a similar MAD of only 4.0 ± 0.9 × 10{sup −3} Å, suggesting that QMC forces calculated from the relatively simple VMC algorithm may often be sufficient for accurate molecular geometries.

Calculus of variations

CERN Document Server

Elsgolc, L E; Stark, M

1961-01-01

Calculus of Variations aims to provide an understanding of the basic notions and standard methods of the calculus of variations, including the direct methods of solution of the variational problems. The wide variety of applications of variational methods to different fields of mechanics and technology has made it essential for engineers to learn the fundamentals of the calculus of variations. The book begins with a discussion of the method of variation in problems with fixed boundaries. Subsequent chapters cover variational problems with movable boundaries and some other problems; sufficiency

Spatial variations of order parameter around Kondo impurity for T<=Tsub(c)

International Nuclear Information System (INIS)

Yoksan, S.

1980-04-01

Analytic expressions for the spatial variations of the order parameter around a Kondo impurity are obtained. The oscillatory contribution due to the impurity scattering is calculated using the t matrix of Matsuura which conveniently yields the general results below Tsub(c). Differences between our values and those of Schlottmann are reported. (author)

Temperature variation of criticality of thermal reactor lattices

International Nuclear Information System (INIS)

Velner, S.; Rothenstein, W.

1975-01-01

Departures from the asymptotic mode in the experimental setup have been examined in detail for two assemblies, one exponential, the other critical. It was found that the flux shape differed noticeably from the asymptotic mode in the core region especially for the exponential assemblies. On the other hand the departure from the fundamental mode has very little effect on the change of material buckling with temperature. Results of the calculations and their comparison with experiment are presented. The variation of material buckling with temperature is the same for ENDF/B-II and for ENDF/B-IV data, both for asymptotic reactor theory and for the buckling values derived from the flux calculated with the SN code. The results obtained with ENDF/B-IV data for both lattices are shown. In the small exponential assembly the results derived from S-4 calculations are compared with experiment. In the critical assembly the ratio of U-238 to U-235 fissions delta 28 and the relative conversion ratio - the ratio of U-238 captures to U-235 fissions in the lattice compared with the same quantity in a thermal column - are also shown. In both cases the experimental change of buckling with temperature is smaller than the calculated change. (B.G.)

The contribution of component variation and phytoplankton growth to the distribution variation of chromophoric dissolved organic matter content in a mid-latitude subtropical drinking water source reservoir for two different seasons.

Science.gov (United States)

Sun, Qiyuan; Jiang, Juan; Zheng, Yuyi; Wang, Feifeng; Wu, Chunshan; Xie, Rong-Rong

2017-07-01

The distribution variation in chromophoric dissolved organic matter (CDOM) content in mid-latitude subtropical drinking water source reservoirs (MDWSRs) has great significance in the security of aquatic environments and human health. CDOM distribution is heavily influenced by biogeochemical processes and anthropogenic activity. However, little is known regarding the impact of component variation and phytoplankton growth on CDOM distribution variation in MDWSR. Therefore, samples were collected from a representative MDWSR (the Shanzai Reservoir) for analysis. CDOM absorption and fluorescence coupling with parallel factor analysis were measured and calculated. The results indicated that only two CDOM components were found in the surface water of Shanzai Reservoir, fulvic acid, and high-excitation tryptophan, originating from terrestrial and autochthonous sources, respectively. The types of components did not change with the season. The average molecular weight of CDOM increased in proportion to its fulvic acid content. The distribution variation in CDOM content mainly resulted from the variation in two CDOM components in summer and from high-excitation tryptophan in winter. Phytoplankton growth strongly influenced the distribution variation of CDOM content in summer; the metabolic processes of Cyanobacteria and Bacillariophyta consumed fulvic acid, while that of Cryptophyta produced high-excitation tryptophan.

Calculation of the neutron noise induced by periodic deformations of a large sodium-cooled fast reactor core

International Nuclear Information System (INIS)

Zylbersztejn, F.; Tran, H.N.; Pazsit, I.; Filliatre, P.; Jammes, C.

2014-01-01

The subject of this paper is the calculation of the neutron noise induced by small-amplitude stationary radial variations of the core size (core expansion/compaction, also called core flowering) of a large sodium-cooled fast reactor. The calculations were performed on a realistic model of the European Sodium Fast Reactor (ESFR) core with a thermal output of 3600 MW(thermal), using a multigroup neutron noise simulator. The multigroup cross sections and their fluctuations that represent the core geometry changes for the neutron noise calculations were generated by the code ERANOS. The space and energy dependences of the noise source represented by the core expansion/compaction and the induced neutron noise are calculated and discussed. (authors)

Ab initio calculation of the bcc Fe-Al phase diagram including magnetic interactions

International Nuclear Information System (INIS)

Gonzales-Ormeno, Pablo Guillermo; Petrilli, Helena Maria; Schoen, Claudio Geraldo

2006-01-01

The metastable phase diagram of the body-centered cubic-based ordering equilibria in the Fe-Al system has been calculated by the cluster expansion method, through the combination of the full potential-linear augmented plane wave and cluster variation methods. The results are discussed with reference to the effect of including the spin polarizations of Fe in the thermodynamic model

Regional variations in the growth of Saudi children and adolescents

International Nuclear Information System (INIS)

El Mouzan, Mohammad; AlHerbish, Abdullah; AlSalloum, Abdullaha; Foster, Peter; Kecojevic, Tatjana; AlOmer, Ahmad; Alqurashi, Mansour

2009-01-01

No previous study has provided a detailed description of regional variations of growth within the various regions of Saudi Arabia. Thus, we sought to demonstrate differences in growth of children and adolescents in different regions. The 2005 Saudi reference was based on a cross-sectional representative sample of the Saudi population of healthy children and adolescents from birth to 18 years of age. Body measurements of the length, stature, weight, head circumference and calculation of the BMI were performed according to standard recommendations. Percentile construction and smoothing were performed using the LMS (lambda, mu and sigma) methodology, followed by transformation of all individual measurements into standard deviation scores. Factors such as weight for age, height for age, weight for height, and head circumference for children from birth to 3 years, stature for age, head circumference and body mass index for children between 2-18 years of age were assessed. Subsequently, variations in growth between the three main regions in the north, southwest, and center of Saudi Arabia were calculated, with the Bonferroni: method used to assess the significance of differences between regions. There were significant differences in growth between regions that varied according to age, gender, growth parameter and region. The highest variation was found between children and adolescents of the southwestern region and those of the other two regions The regression lines for all growth parameters in children <3 years of age were significantly different from one region to another reaching - 0.65 standard deviation scores for the southwestern regions ( P =.001). However, the difference between the northern and central regions were not significant for the head circumference and for weight for length. For older children and adolescents a significant difference was found in all parameters except between the northern and central regions in BMI in girls and head circumference in

Calculation for Primary Combustion Characteristics of Boron-Based Fuel-Rich Propellant Based on BP Neural Network

Directory of Open Access Journals (Sweden)

Wu Wan'e

2012-01-01

Full Text Available A practical scheme for selecting characterization parameters of boron-based fuel-rich propellant formulation was put forward; a calculation model for primary combustion characteristics of boron-based fuel-rich propellant based on backpropagation neural network was established, validated, and then was used to predict primary combustion characteristics of boron-based fuel-rich propellant. The results show that the calculation error of burning rate is less than ±7.3%; in the formulation range (hydroxyl-terminated polybutadiene 28%–32%, ammonium perchlorate 30%–35%, magnalium alloy 4%–8%, catocene 0%–5%, and boron 30%, the variation of the calculation data is consistent with the experimental results.

Ab-initio study on the absorption spectrum of color change sapphire based on first-principles calculations with considering lattice relaxation-effect

Science.gov (United States)

Novita, Mega; Nagoshi, Hikari; Sudo, Akiho; Ogasawara, Kazuyoshi

2018-01-01

In this study, we performed an investigation on α-Al2O3: V3+ material, or the so-called color change sapphire, based on first-principles calculations without referring to any experimental parameter. The molecular orbital (MO) structure was estimated by the one-electron MO calculations using the discrete variational-Xα (DV-Xα) method. Next, the absorption spectra were estimated by the many-electron calculations using the discrete variational multi-electron (DVME) method. The effect of lattice relaxation on the crystal structures was estimated based on the first-principles band structure calculations. We performed geometry optimizations on the pure α-Al2O3 and with the impurity V3+ ion using Cambridge Serial Total Energy Package (CASTEP) code. The effect of energy corrections such as configuration dependence correction and correlation correction was also investigated in detail. The results revealed that the structural change on the α-Al2O3: V3+ resulted from the geometry optimization improved the calculated absorption spectra. By a combination of both the lattice relaxation-effect and the energy correction-effect improve the agreement to the experiment fact.

Quality of the restricted variation after projection method with angular momentum projection

International Nuclear Information System (INIS)

Rodriguez, Tomas R.; Egido, J.L.; Robledo, L.M.; Rodriguez-Guzman, R.

2005-01-01

Recently, the restricted angular momentum variation after projection method, using the quadrupole degree of freedom as a variational coordinate in conjunction with effective interactions of the Skyrme or Gogny type, has been used very successfully to study a variety of phenomena concerning the quadrupole degree of freedom. In this paper, we study the quality of such an approach by considering additional degrees of freedom as variational coordinates: the hexadecapole moment and the fluctuations on the quadrupole moment, particle number, and angular momentum operators. The study has been performed with the Gogny interaction (D1S parametrization) for the nuclei 32 Mg and 34 Mg. The results of the angular momentum projection and the subsequent generator coordinate calculations show that the extra degrees of freedom considered are irrelevant for the description of the lowest lying states for each angular momentum

Coulomb-Sturmian separable expansion approach: Three-body Faddeev calculations for Coulomb-like interactions

International Nuclear Information System (INIS)

Papp, Z.; Plessas, W.

1996-01-01

We demonstrate the feasibility and efficiency of the Coulomb-Sturmian separable expansion method for generating accurate solutions of the Faddeev equations. Results obtained with this method are reported for several benchmark cases of bosonic and fermionic three-body systems. Correct bound-state results in agreement with the ones established in the literature are achieved for short-range interactions. We outline the formalism for the treatment of three-body Coulomb systems and present a bound-state calculation for a three-boson system interacting via Coulomb plus short-range forces. The corresponding result is in good agreement with the answer from a recent stochastic-variational-method calculation. copyright 1996 The American Physical Society

In vitro adaptation of Plasmodium falciparum reveal variations in cultivability

OpenAIRE

White, John; Mascarenhas, Anjali; Pereira, Ligia; Dash, Rashmi; Walke, Jayashri T.; Gawas, Pooja; Sharma, Ambika; Manoharan, Suresh Kumar; Guler, Jennifer L.; Maki, Jennifer N.; Kumar, Ashwani; Mahanta, Jagadish; Valecha, Neena; Dubhashi, Nagesh; Vaz, Marina

2016-01-01

Background Culture-adapted Plasmodium falciparum parasites can offer deeper understanding of geographic variations in drug resistance, pathogenesis and immune evasion. To help ground population-based calculations and inferences from culture-adapted parasites, the complete range of parasites from a study area must be well represented in any collection. To this end, standardized adaptation methods and determinants of successful in vitro adaption were sought. Methods Venous blood was collected f...

Constraining spatial variations of the fine-structure constant in symmetron models

Directory of Open Access Journals (Sweden)

A.M.M. Pinho

2017-06-01

Full Text Available We introduce a methodology to test models with spatial variations of the fine-structure constant α, based on the calculation of the angular power spectrum of these measurements. This methodology enables comparisons of observations and theoretical models through their predictions on the statistics of the α variation. Here we apply it to the case of symmetron models. We find no indications of deviations from the standard behavior, with current data providing an upper limit to the strength of the symmetron coupling to gravity (log⁡β2<−0.9 when this is the only free parameter, and not able to constrain the model when also the symmetry breaking scale factor aSSB is free to vary.

On the acceptor-related photoluminescence spectra of GaAs quantum-wire microcrystals: A model calculation

International Nuclear Information System (INIS)

Oliveira, L.E.; Porras Montenegro, N.; Latge, A.

1992-07-01

The acceptor-related photoluminescence spectrum of a GaAs quantum-wire microcrystal is theoretically investigated via a model calculation within the effective-mass approximation, with the acceptor envelope wave functions and binding energies calculated through a variational procedure. Typical theoretical photoluminescence spectra show two peaks associated to transitions from the n = 1 conduction subband electron gas to acceptors at the on-center and on-edge positions in the wire in good agreement with the recent experimental results by Hirum et al. (Appl. Phys. Lett. 59, 431 (1991)). (author). 14 refs, 3 figs

Evolutionary calculations for planetary nebula nuclei with continuing mass loss and realistic starting conditions

International Nuclear Information System (INIS)

Faulkner, D.J.; Wood, P.R.

1984-01-01

Evolutionary calculations for nuclei of planetary nebulae are described. They were made using assumptions regarding mass of the NPN, phase in the He shell flash cycle at which the NPN leaves the AGB, and time variation of the mass loss rate. Comparison of the evolutionary tracks with the observational Harman-Seaton sequence indicates that some recently published NPN luminosities may be too low by a factor of three. Comparison of the calculated timescales with the observed properties of NPN and of white dwarfs provides marginal evidence for the PN ejection being initiated by the helium shell flash itself

Variational and quasi-variational inequalities in mechanics

CERN Document Server

Kravchuk, Alexander S

2007-01-01

The essential aim of the present book is to consider a wide set of problems arising in the mathematical modelling of mechanical systems under unilateral constraints. In these investigations elastic and non-elastic deformations, friction and adhesion phenomena are taken into account. All the necessary mathematical tools are given: local boundary value problem formulations, construction of variational equations and inequalities, and the transition to minimization problems, existence and uniqueness theorems, and variational transformations (Friedrichs and Young-Fenchel-Moreau) to dual and saddle-point search problems. Important new results concern contact problems with friction. The Coulomb friction law and some others are considered, in which relative sliding velocities appear. The corresponding quasi-variational inequality is constructed, as well as the appropriate iterative method for its solution. Outlines of the variational approach to non-stationary and dissipative systems and to the construction of the go...

Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics

Science.gov (United States)

McClean, Jarrod R.; Parkhill, John A.; Aspuru-Guzik, Alán

2013-01-01

We introduce a discrete-time variational principle inspired by the quantum clock originally proposed by Feynman and use it to write down quantum evolution as a ground-state eigenvalue problem. The construction allows one to apply ground-state quantum many-body theory to quantum dynamics, extending the reach of many highly developed tools from this fertile research area. Moreover, this formalism naturally leads to an algorithm to parallelize quantum simulation over time. We draw an explicit connection between previously known time-dependent variational principles and the time-embedded variational principle presented. Sample calculations are presented, applying the idea to a hydrogen molecule and the spin degrees of freedom of a model inorganic compound, demonstrating the parallel speedup of our method as well as its flexibility in applying ground-state methodologies. Finally, we take advantage of the unique perspective of this variational principle to examine the error of basis approximations in quantum dynamics. PMID:24062428

Variational approach for transition between quasi 2D and 3D behaviour of the binding energy of screened excitons in highly confined quantum wells

Science.gov (United States)

Vazquez, Gerardo J.; del Castillo-Mussot, Marcelo; Reyes, J. Adrian; Lee, J.; Spector, Harold N.

2001-03-01

Variational calculations are presented of the ground exciton state in quantum wells in the Thomas-Fremi approximation (TFA) as a function of the screening parameter and the width of the quantum well, going from quasi-2D to 3D sysytems. Our calculations were performed using three different variational wave functions. The screening parameter in the TFA depends on both temperature and carrier densities. We study the values of the screening parameter for which there exists bound excitons.

Calculation of Energy Band Diagram of a Photoelectrochemical Water Splitting Cell

OpenAIRE

Cendula, P.; Tilley, S. D.; Gimenez, S.; Schmid, M.; Bisquert, J.; Graetzel, M.; Schumacher, J. O.

2014-01-01

A physical model is presented for a semiconductor electrode of a photoelectrochemical (PEC) cell, accounting for the potential drop in the Helmholtz layer. Hence both band edge pinning and unpinning are naturally included in our description. The model is based on the continuity equations for charge carriers and direct charge transfer from the energy bands to the electrolyte. A quantitative calculation of the position of the energy bands and the variation of the quasi-Fermi levels in the semic...

Probabilistic frequency variations of structure-soil systems

International Nuclear Information System (INIS)

Hamilton, C.W.; Hadjian, A.H.

1976-01-01

During earthquakes, structure-soil systems act as filters greatly amplifying the response of equipment whose frequencies are at or near their natural frequencies. Thus, the estimation of these structure-soil system frequencies assumes significant importance both for safety and cost. Actual in-situ frequencies of structures differ from calculated frequencies due both to variations in mathematical modelling techniques and to variations of material properties. This paper studies the second source only. This variability is usually gauged by the 'worst case' analyses technique in which extreme high- and low- parameter values are assumed and the associated frequencies are used as upper and lower bounds. This approach is not entirely satisfactory because it does not provide any indication of the probability of these limits being exceeded, of the distribution between these limits, or of the level of conservation introduced into the design process. The present approach provides this additional information. The emphasis in this part is both on developing the methodology and on the results obtained. It covers both the fixed-base structure and the effects of soil-structure interaction. Empirical data on concrete proerties were obtained from previously published results. Much less is known about variability of soil properties, so the soil structure interaction coefficients are assumed to be normally distributed. As data on the variation of soil properties become available, they can be readily incorporated via the methodology developed here. (Auth.)

Geometrical optics approach in liquid crystal films with three-dimensional director variations.

Science.gov (United States)

Panasyuk, G; Kelly, J; Gartland, E C; Allender, D W

2003-04-01

A formal geometrical optics approach (GOA) to the optics of nematic liquid crystals whose optic axis (director) varies in more than one dimension is described. The GOA is applied to the propagation of light through liquid crystal films whose director varies in three spatial dimensions. As an example, the GOA is applied to the calculation of light transmittance for the case of a liquid crystal cell which exhibits the homeotropic to multidomainlike transition (HMD cell). Properties of the GOA solution are explored, and comparison with the Jones calculus solution is also made. For variations on a smaller scale, where the Jones calculus breaks down, the GOA provides a fast, accurate method for calculating light transmittance. The results of light transmittance calculations for the HMD cell based on the director patterns provided by two methods, direct computer calculation and a previously developed simplified model, are in good agreement.

Calculus of variations

CERN Document Server

Elsgolc, Lev D

2007-01-01

This concise text offers both professionals and students an introduction to the fundamentals and standard methods of the calculus of variations. In addition to surveys of problems with fixed and movable boundaries, it explores highly practical direct methods for the solution of variational problems.Topics include the method of variation in problems with fixed boundaries; variational problems with movable boundaries and other problems; sufficiency conditions for an extremum; variational problems of constrained extrema; and direct methods of solving variational problems. Each chapter features nu

Calculus of variations in rate of reactions tax using the general pertubation theory

International Nuclear Information System (INIS)

Silva, F.C. da.

1981-02-01

A perturbation expression to calculate the variations in the rates of integral parameters (such as reaction rates) of a reactor using a Time-Independent Generalized Perturbation Theory, was developed. This theory makes use of the concepts of neutron generation and neutron importance with respect to a given process occurring in a system. The application of Time-Dependent Generalized Perturbation Theory to the calculation of Burnup, by using the expressions derived by A. Gandini, along with the perturbation expression derived in the Time Independent Generalized Perturbation Theory, is done. (Author) [pt

Wind plant capacity credit variations: A comparison of results using multiyear actual and simulated wind-speed data

Energy Technology Data Exchange (ETDEWEB)

Milligan, M.R. [National Renewable Energy Lab., Golden, CO (United States)

1997-12-31

Although it is widely recognized that variations in annual wind energy capture can be significant, it is not clear how significant this effect is on accurately calculating the capacity credit of a wind plant. An important question is raised concerning whether one year of wind data is representative of long-term patterns. This paper calculates the range of capacity credit measures based on 13 years of actual wind-speed data. The results are compared to those obtained with synthetic data sets that are based on one year of data. Although the use of synthetic data sets is a considerable improvement over single-estimate techniques, this paper finds that the actual inter-annual variation in capacity credit is still understated by the synthetic data technique.

Development of a model for the primary system CAREM reactor's stationary thermohydraulic calculation

International Nuclear Information System (INIS)

Gaspar, C.; Abbate, P.

1990-01-01

The ESCAREM program oriented to CAREM reactors' stationary thermohydraulic calculation is presented. As CAREM gives variations in relation to models for BWR (Boiling Water Reactors)/PWR (Pressurized Water Reactors) reactors, it was decided to develop a suitable model which allows to calculate: a) if the Steam Generator design is adequate to transfer the power required; b) the circulation flow that occurs in the Primary System; c) the temperature at the entrance (cool branch) and d) the contribution of each component to the pressure drop in the circulation connection. Results were verified against manual calculations and alternative numerical models. An experimental validation at the Thermohydraulic Essays Laboratory is suggested. A parametric analysis series is presented on CAREM 25 reactor, demonstrating operating conditions, at different power levels, as well as the influence of different design aspects. (Author) [es

Vectorization of nuclear codes for atmospheric transport and exposure calculation of radioactive materials

International Nuclear Information System (INIS)

Asai, Kiyoshi; Shinozawa, Naohisa; Ishikawa, Hirohiko; Chino, Masamichi; Hayashi, Takashi

1983-02-01

Three computer codes MATHEW, ADPIC of LLNL and GAMPUL of JAERI for prediction of wind field, concentration and external exposure rate of airborne radioactive materials are vectorized and the results are presented. Using the continuous equation of incompressible flow as a constraint, the MATHEW calculates the three dimensional wind field by a variational method. Using the particle-in -cell method, the ADPIC calculates the advection and diffusion of radioactive materials in three dimensional wind field and terrain, and gives the concentration of the materials in each cell of the domain. The GAMPUL calculates the external exposure rate assuming Gaussian plume type distribution of concentration. The vectorized code MATHEW attained 7.8 times speedup by a vector processor FACOM230-75 APU. The ADPIC and GAMPUL are estimated to attain 1.5 and 4 times speedup respectively on CRAY-1 type vector processor. (author)

Comparison of model Hartree-Fock type calculation schemes involving various non-degenerate and quasi-degenerate intrinsic Hamiltonians

International Nuclear Information System (INIS)

Amusa, A.

1983-03-01

Different Hamiltonians and their corresponding rotationally degenerate intrinsic counterparts are employed in the study of 18 O nucleus under the normal Hartree-Fock, as well as under six other Hartree-Fock type variational calculation schemes. The results are compared and then assessed in the light of their closeness or otherwise to the full 1s-0d basis shell model calculations for this nucleus. The use of these schemes for other shells is also considered. (author)

Step-by-step optimization and global chaos of nonlinear parameters in exact calculations of few-particle systems

International Nuclear Information System (INIS)

Frolov, A.M.

1986-01-01

Exact variational calculations are treated for few-particle systems in the exponential basis of relative coordinates using nonlinear parameters. The methods of step-by-step optimization and global chaos of nonlinear parameters are applied to calculate the S and P states of ppμ, ddμ, ttμ homonuclear mesomolecules within the error ≤±0.001 eV. The global chaos method turned out to be well applicable to nuclear 3 H and 3 He systems

Multi-level iteration optimization for diffusive critical calculation

International Nuclear Information System (INIS)

Li Yunzhao; Wu Hongchun; Cao Liangzhi; Zheng Youqi

2013-01-01

In nuclear reactor core neutron diffusion calculation, there are usually at least three levels of iterations, namely the fission source iteration, the multi-group scattering source iteration and the within-group iteration. Unnecessary calculations occur if the inner iterations are converged extremely tight. But the convergence of the outer iteration may be affected if the inner ones are converged insufficiently tight. Thus, a common scheme suit for most of the problems was proposed in this work to automatically find the optimized settings. The basic idea is to optimize the relative error tolerance of the inner iteration based on the corresponding convergence rate of the outer iteration. Numerical results of a typical thermal neutron reactor core problem and a fast neutron reactor core problem demonstrate the effectiveness of this algorithm in the variational nodal method code NODAL with the Gauss-Seidel left preconditioned multi-group GMRES algorithm. The multi-level iteration optimization scheme reduces the number of multi-group and within-group iterations respectively by a factor of about 1-2 and 5-21. (authors)

Variation in the cost of care for primary total knee arthroplasties.

Science.gov (United States)

Haas, Derek A; Kaplan, Robert S

2017-03-01

The study examined the cost variation across 29 high-volume US hospitals and their affiliated orthopaedic surgeons for delivering a primary total knee arthroplasty without major complicating conditions. The hospitals had similar patient demographics, and more than 80% of them had statistically-similar Medicare risk-adjusted readmission and complication rates. Hospital and physician personnel costs were calculated using time-driven activity-based costing. Consumable supply costs, such as the prosthetic implant, were calculated using purchase prices, and postacute care costs were measured using either internal costs or external claims as reported by each hospital. Despite having similar patient demographics and readmission and complication rates, the average cost of care for total knee arthroplasty across the hospitals varied by a factor of about 2 to 1. Even after adjusting for differences in internal labor cost rates, the hospital at the 90th percentile of cost spent about twice as much as the one at the 10th percentile of cost. The large variation in costs among sites suggests major and multiple opportunities to transfer knowledge about process and productivity improvements that lower costs while simultaneously maintaining or improving outcomes.

Spatial Evolution of the Thickness Variations over a CFRP Laminated Structure

Science.gov (United States)

Davila, Yves; Crouzeix, Laurent; Douchin, Bernard; Collombet, Francis; Grunevald, Yves-Henri

2017-10-01

Ply thickness is one of the main drivers of the structural performance of a composite part. For stress analysis calculations (e.g., finite element analysis), composite plies are commonly considered to have a constant thickness compared to the reality (coefficients of variation up to 9% of the mean ply thickness). Unless this variability is taken into account reliable property predictions cannot be made. A modelling approach of such variations is proposed using parameters obtained from a 16-ply quasi-isotropic CFRP plate cured in an autoclave. A discrete Fourier transform algorithm is used to analyse the frequency response of the observed ply and plate thickness profiles. The model inputs, obtained by a mathematical representation of the ply thickness profiles, permit the generation of a representative stratification considering the spatial continuity of the thickness variations that are in good agreement with the real ply profiles spread over the composite part. A residual deformation FE model of the composite plate is used to illustrate the feasibility of the approach.

Regional variation in rates of pediatric perforated appendicitis.

Science.gov (United States)

Sarda, Samir; Short, Heather L; Hockenberry, Jason M; McCarthy, Ian; Raval, Mehul V

2017-09-01

While trends in perforated appendicitis (PA) rates have been studied, regional variability in pediatric admissions for PA remains unknown. A retrospective, cross-sectional analysis of the 2006-2012 Kids' Inpatient Database was conducted to examine variation in PA admission rates by region of the United States and insurance status. PA rates were calculated and reported as per 1000 admissions in accordance with national quality measure specifications. National PA rates per 1000 admissions for 2006, 2009, and 2012 were 313.9, 279.2, and 309.1, respectively. Similarly, all regions demonstrated a statistically significant decrease in PA rates between 2006 and 2009 (pappendicitis, geographic region and insurance status appear to be associated with perforation upon presentation. Understanding regional variation in pediatric PA rates may inform health policymakers in the constantly evolving insurance coverage landscape. Level III Treatment Study - Retrospective comparative study of appendicitis presentation in children by region of the country. Copyright © 2017 Elsevier Inc. All rights reserved.

Learning Approach on the Ground State Energy Calculation of Helium Atom

International Nuclear Information System (INIS)

Shah, Syed Naseem Hussain

2010-01-01

This research investigated the role of learning approach on the ground state energy calculation of Helium atom in improving the concepts of science teachers at university level. As the exact solution of several particles is not possible here we used approximation methods. Using this method one can understand easily the calculation of ground state energy of any given function. Variation Method is one of the most useful approximation methods in estimating the energy eigen values of the ground state and the first few excited states of a system, which we only have a qualitative idea about the wave function.The objective of this approach is to introduce and involve university teacher in new research, to improve their class room practices and to enable teachers to foster critical thinking in students.

HNC variational calculations of boson matter

International Nuclear Information System (INIS)

Lantto, L.J.; Jackson, A.D.; Siemens, P.J.

1977-01-01

A simple and reliable numerical technique is given for determining the two-body distribution function which minimizes the HNC energy of boson matter. Numerical results are presented for the neutron matter homework problem and the 4 He Lennard-Jones potential. The resulting distribution function is found to have proper asymptotic behaviour and yields reasonable binding energies. (Auth.)

First wall fusion blanket temperature variation - slab geometry

International Nuclear Information System (INIS)

Fillo, J.A.

1978-01-01

The first wall of a fusion blanket is approximated by a slab, with the surface facing the plasma subjected to an applied heat flux, while the rear surface is convectively cooled. The relevant parameters affecting the heat transfer during the early phases of heating as well as for large times are established. Analytical solutions for the temperature variation with time and space are derived. Numerical calculations for an aluminum and stainless steel slab are performed for a wall loading of 1 MW(th)/m 2 . Both helium and water cooling are considered. (Auth.)

Variational approach to thermal masses in compactified models

Energy Technology Data Exchange (ETDEWEB)

Dominici, Daniele [Dipartimento di Fisica e Astronomia Università di Firenze and INFN - Sezione di Firenze,Via G. Sansone 1, 50019 Sesto Fiorentino (Italy); Roditi, Itzhak [Centro Brasileiro de Pesquisas Físicas - CBPF/MCT,Rua Dr. Xavier Sigaud 150, 22290-180, Rio de Janeiro, RJ (Brazil)

2015-08-20

We investigate by means of a variational approach the effective potential of a 5DU(1) scalar model at finite temperature and compactified on S{sup 1} and S{sup 1}/Z{sub 2} as well as the corresponding 4D model obtained through a trivial dimensional reduction. We are particularly interested in the behavior of the thermal masses of the scalar field with respect to the Wilson line phase and the results obtained are compared with those coming from a one-loop effective potential calculation. We also explore the nature of the phase transition.

Transit Duration Variations due to Secular Interactions in Systems with Tightly-packed Inner Planets

Science.gov (United States)

Boley, Aaron; Van Laerhoven, Christa; Granados Contreras, A. Paula

2018-04-01

Secular interactions among planets in multi-planet systems will lead to variations in orbital inclinations and to the precession of orbital nodes. Taking known system architectures at face value, we calculate orbital precession rates for planets in tightly-packed systems using classical second-order secular theory, in which the orientation of the orbits can be described as a vector sum of eigenmodes and the eigenstructure is determined only by the masses and semi-major axes of the planets. Using this framework, we identify systems that have fast precession frequencies, and use those systems to explore the range of transit duration variation that could occur using amplitudes that are consistent with tightly-packed planetary systems. We then further assess how transit duration variations could be used in practice.

Calculation of integrated luminosity for beams stored in the Tevatron collider

International Nuclear Information System (INIS)

Finley, D.A.

1989-01-01

A model for calculating the integrated luminosity of beams stored in the Tevatron collider will be presented. The model determines the instantaneous luminosity by calculating the overlap integral of bunched beams passing through the interaction region. The calculation accounts for the variation in beam size due to the beta functions and also for effects due to finite longitudinal emittance and non-zero dispersion in the interaction region. The integrated luminosity is calculated for the beams as they evolve due to processes including collisions and intrabeam scattering. The model has been applied to both the extant and upgraded Tevatron collider, but is not limited to them. The original motivation for developing the computer model was to determine the reduction in luminosity due to beams with non-zero longitudinal emittances. There are two effects: the transverse beam size is increased where the dispersion is non-zero; the finite length of the beam bunch combined with an increasing β function results in an increased transverse beam size at the ends of the bunch. The derivation of a sufficiently useful analytic expression for the luminosity proved to be intractable. Instead, a numerical integration computer program was developed to calculate the luminosity in the presence of a finite longitudinal emittance. The program was then expanded into a model which allows the luminosity to vary due to changes in emittances and reduction in bunch intensities. At that point, it was not difficult to calculate the integrated luminosity. 5 refs., 2 figs., 4 tabs

Numerical calculation of unsteady turbulent heat transfer in a circular tube considering for heat dissipation in a wale

International Nuclear Information System (INIS)

Groshev, A.I.; Slobodchuk, V.I.

1986-01-01

The results of numerical calculation of the conjugated problem of convective heat transfer under unsteady conditions are presented. The equations describing heat transfer take into account longitudinal heat diffusion in liquid and in a wall. The formulae for calculating local heat flows at the wall-liquid surface in the case of an arbitrary law of temperature variation at the outer wall surface along the channel length are proposed for steady-state heat transfer conditions

Schwinger variational principle in scattering problems of charged particles on mesic atoms and atoms

International Nuclear Information System (INIS)

Belyaev, V.B.; Zubarev, A.L.; Podkopaev, A.P.

1978-01-01

The Schwinger variational principle is applied to solve the problems of atomic physics. A separable approximation for a Hamiltonian of a bound subsystem is used. The length of e + H-scattering and the elastic p(dμ)-scattering cross section are calculated in the second Born approximation

Matrix-variational method: an efficient approach to bound state eigenproblems

International Nuclear Information System (INIS)

Gerck, E.; d'Oliveira, A.B.

1978-11-01

A new matrix-variational method for solving the radial Schroedinger equation is described. It consists in obtaining an adjustable matrix formulation for the boundary value differential equation, using a set of three functions that obey the boundary conditions. These functions are linearly combined at every three adjacents points to fit the true unknown eigenfunction by a variational technique. With the use of a new class of central differences, the exponential differences, tridiagonal or bidiagonal matrices are obtained. In the bidiagonal case, closed form expressions for the eigenvalues are given for the Coulomb, harmonic, linear, square-root and logarithmic potentials. The values obtained are within 0.1% of the true numerical value. The eigenfunction can be calculated using the eigenvectors to reconstruct the linear combination of the set functions [pt

Calculation of three-dimensional mass flow and temperature distributions of nuclear reactors using the hardy cross iterative global solution

International Nuclear Information System (INIS)

Silva Neto, A.J. da; Alvim, A.C.M.

1989-01-01

This work describes the thermalhydraulics code CROSS, designed for micro-computer calculation of heat and mass flow distributions in LWR nuclear reactor cores using the Hardy Cross method. Equations to calculate the pressure variations in the coolant channels are presented, along with derivation of a linear system of equations to calculate the energy balance. This system is solved through the Benachievicz method. A case study is presented, showing that the methodology developed in this work can be used in place of the forward marching multi-channel codes. (author) [pt

Application of an efficient materials perturbation technique to Monte Carlo photon transport calculations in borehole logging

International Nuclear Information System (INIS)

Picton, D.J.; Harris, R.G.; Randle, K.; Weaver, D.R.

1995-01-01

This paper describes a simple, accurate and efficient technique for the calculation of materials perturbation effects in Monte Carlo photon transport calculations. It is particularly suited to the application for which it was developed, namely the modelling of a dual detector density tool as used in borehole logging. However, the method would be appropriate to any photon transport calculation in the energy range 0.1 to 2 MeV, in which the predominant processes are Compton scattering and photoelectric absorption. The method enables a single set of particle histories to provide results for an array of configurations in which material densities or compositions vary. It can calculate the effects of small perturbations very accurately, but is by no means restricted to such cases. For the borehole logging application described here the method has been found to be efficient for a moderate range of variation in the bulk density (of the order of ±30% from a reference value) or even larger changes to a limited portion of the system (e.g. a low density mudcake of the order of a few tens of mm in thickness). The effective speed enhancement over an equivalent set of individual calculations is in the region of an order of magnitude or more. Examples of calculations on a dual detector density tool are given. It is demonstrated that the method predicts, to a high degree of accuracy, the variation of detector count rates with formation density, and that good results are also obtained for the effects of mudcake layers. An interesting feature of the results is that relative count rates (the ratios of count rates obtained with different configurations) can usually be determined more accurately than the absolute values of the count rates. (orig.)

Calculation of electromagnetic fields and forces in coil systems of arbitrary geometry

International Nuclear Information System (INIS)

Sackett, S.J.

1975-01-01

A computer program, EFFI, is described which calculates the electric and magnetic fields due to an arbitrary spatial distribution of current-carrying circular loops, circular arcs, and straight lines. The electric field is assumed to arise solely from the time variation of the magnetic field, and the magnetic field due to the changing electric field is assumed to be negligible. In addition, the conductor bundle elements (loops, arcs, lines) are assumed to be absent. Electric and magnetic flux lines and magnetic forces and inductances are also calculated by the program. The algorithm used in the code, which is based on a combination of direct and numerical integration using the Biot-Savart law, is discussed. The methods used to maintain accuracy in calculating fields within the conductor bundle, in particular, are detailed. Several examples are then presented to illustrate the input and output features as well as the accuracy obtained and the running time required

Variations in the size of focal nodular hyperplasia on magnetic resonance imaging.

Science.gov (United States)

Ramírez-Fuentes, C; Martí-Bonmatí, L; Torregrosa, A; Del Val, A; Martínez, C

2013-01-01

To evaluate the changes in the size of focal nodular hyperplasia (FNH) during long-term magnetic resonance imaging (MRI) follow-up. We reviewed 44 FNHs in 30 patients studied with MRI with at least two MRI studies at least 12 months apart. We measured the largest diameter of the lesion (inmm) in contrast-enhanced axial images and calculated the percentage of variation as the difference between the maximum diameter in the follow-up and the maximum diameter in the initial study. We defined significant variation in size as variation greater than 20%. We also analyzed predisposing hormonal factors. The mean interval between the two imaging studies was 35±2 months (range: 12-94). Most lesions (80%) remained stable during follow-up. Only 9 of the 44 lesions (20%) showed a significant variation in diameter: 7 (16%) decreased in size and 2 (4%) increased, with variations that reached the double of the initial size. The change in size was not related to pregnancy, menopause, or the use of birth control pills or corticoids. Changes in the size of FNHs during follow-up are relatively common and should not lead to a change in the diagnosis. These variations in size seem to be independent of hormonal factors that are considered to predispose. Copyright © 2011 SERAM. Published by Elsevier Espana. All rights reserved.

Dose calculation method with 60-cobalt gamma rays in total body irradiation

International Nuclear Information System (INIS)

Scaff, Luiz Alberto Malaguti

2001-01-01

Physical factors associated to total body irradiation using 60 Co gamma rays beams, were studied in order to develop a calculation method of the dose distribution that could be reproduced in any radiotherapy center with good precision. The method is based on considering total body irradiation as a large and irregular field with heterogeneities. To calculate doses, or doses rates, of each area of interest (head, thorax, thigh, etc.), scattered radiation is determined. It was observed that if dismagnified fields were considered to calculate the scattered radiation, the resulting values could be applied on a projection to the real size to obtain the values for dose rate calculations. In a parallel work it was determined the variation of the dose rate in the air, for the distance of treatment, and for points out of the central axis. This confirm that the use of the inverse square law is not valid. An attenuation curve for a broad beam was also determined in order to allow the use of absorbers. In this work all the adapted formulas for dose rate calculations in several areas of the body are described, as well time/dose templates sheets for total body irradiation. The in vivo dosimetry, proved that either experimental or calculated dose rate values (achieved by the proposed method), did not have significant discrepancies. (author)

Comparison of organ doses in human phantoms: variations due to body size and posture

International Nuclear Information System (INIS)

Feng, Xu; Xiang-Hong, Jia; Xue-Jun, Yu; Zhan-Chun, Pan; Qian, Liu; Chun-Xin, Yang

2017-01-01

Organ dose calculations performed using human phantoms can provide estimates of astronauts' health risks due to cosmic radiation. However, the characteristics of such phantoms strongly affect the estimation precision. To investigate organ dose variations with body size and posture in human phantoms, a non-uniform rational B-spline boundary surfaces model was constructed based on cryo-section images. This model was used to establish four phantoms with different body size and posture parameters, whose organs parameters were changed simultaneously and which were voxelised with 4x4x4 mm"3 resolution. Then, using Monte Carlo transport code, the organ doses caused by ≤500 MeV isotropic incident protons were calculated. The dose variations due to body size differences within a certain range were negligible, and the doses received in crouching and standing-up postures were similar. Therefore, a standard Chinese phantom could be established, and posture changes cannot effectively protect astronauts during solar particle events. (authors)

Reduction of coating induced polarization aberrations by controlling the polarization state variation

International Nuclear Information System (INIS)

Li, Yanghui; Shen, Weidong; Zheng, Zhenrong; Zhang, Yueguang; Liu, Xu; Hao, Xiang

2011-01-01

The mechanism of coating induced polarization state variation is analysed by the Jones matrix. Pauli spin matrices are used to establish the relationship between coating induced polarization state variation and polarization aberrations. To reduce coating induced polarization aberrations, we propose that δ = 0 and T s = T p at arbitrary incident angle should be appended as two additional optimization goals of optical coating design when the requirements of transmittance are met. Two typical anti-reflection (AR) coatings are designed and the polarization state variation induced by them is simulated. The MTF (modulation transfer function) calculated by polarization ray tracing is applied to evaluate the polarization aberrations of the practical lithography objective system with the two AR coatings. All the obtained results show that the coating induced polarization aberrations can be reduced by optimizing the angle dependent properties of the optical coating without additional optical elements

PENENTUAN HARGA OPSI BELI TIPE ASIA DENGAN METODE MONTE CARLO-CONTROL VARIATE

Directory of Open Access Journals (Sweden)

NI NYOMAN AYU ARTANADI

2017-01-01

Full Text Available Option is a contract between the writer and the holder which entitles the holder to buy or sell an underlying asset at the maturity date for a specified price known as an exercise price. Asian option is a type of financial derivatives which the payoff taking the average value over the time series of the asset price. The aim of the study is to present the Monte Carlo-Control Variate as an extension of Standard Monte Carlo applied on the calculation of the Asian option price. Standard Monte Carlo simulations 10.000.000 generate standard error 0.06 and the option price convergent at Rp.160.00 while Monte Carlo-Control Variate simulations 100.000 generate standard error 0.01 and the option price convergent at Rp.152.00. This shows the Monte Carlo-Control Variate achieve faster option price toward convergent of the Monte Carlo Standar.

Orifice Mass Flow Calculation in NASA's W-8 Single Stage Axial Compressor Facility

Science.gov (United States)

Bozak, Richard F.

2018-01-01

Updates to the orifice mass flow calculation for the W-8 Single Stage Axial Compressor Facility at NASA Glenn Research Center are provided to include the effect of humidity and incorporate ISO 5167. A methodology for including the effect of humidity into the inlet orifice mass flow calculation is provided. Orifice mass flow calculations provided by ASME PTC-19.5-2004, ASME MFC-3M-2004, ASME Fluid Meters, and ISO 5167 are compared for W-8's atmospheric inlet orifice plate. Differences in expansion factor and discharge coefficient given by these standards give a variation of about +/- 75% mass flow except for a few cases. A comparison of the calculations with an inlet static pressure mass flow correlation and a fan exit mass flow integration using test data from a 2017 turbofan rotor test in W-8 show good agreement between the inlet static pressure mass flow correlation, ISO 5167, and ASME Fluid Meters. While W-8's atmospheric inlet orifice plate violates the pipe diameter limit defined by each of the standards, the ISO 5167 is chosen to be the primary orifice mass flow calculation to use in the W-8 facility.

Variations in dementia diagnosis in England and association with general practice characteristics.

Science.gov (United States)

Walker, Ian F; Lord, Paul A; Farragher, Tracey M

2017-05-01

Improving dementia diagnosis rates in England has been a key strategic aim of the UK Government but the variation and low diagnosis rates are poorly understood. The aim of this study was to explore the variation in actual versus expected diagnosis of dementia across England, and how these variations were associated with general practice characteristics. A cross-sectional, ecological study design using secondary data sources and median regression modelling was used. Data from the year 2011 for 7711 of the GP practices in England (92.7%). Associations of dementia diagnosis rates (%) per practice, calculated using National Health Service England's 'Dementia Prevalence Calculator' and various practice characteristics were explored using a regression model. The median dementia diagnosis rate was 41.6% and the interquartile range was 31.2-53.9%. Multivariable regression analysis demonstrated positive associations between dementia diagnosis rates and deprivation of the population, overall Quality and Outcomes Framework performance, type of primary care contract and size of practice list. Negative associations were found between dementia diagnosis rates and average experience of GPs in the practice and the proportion of the practice caseload over 65 years old. Dementia diagnosis rates vary greatly across GP practices in England. This study has found independent associations between dementia diagnosis rates and a number of patient and practice characteristics. Consideration of these factors locally may provide targets for case-finding interventions and so facilitate timely diagnosis.

First principles calculation of L21+A2 coherent equilibria in the Fe-Al-Ti system

International Nuclear Information System (INIS)

Alonso, Paula R.; Gargano, Pablo H.; Ramirez-Caballero, Gustavo E.; Balbuena, Perla B.; Rubiolo, Gerardo H.

2009-01-01

By combining first-principles density functional total energy calculations and statistical mechanics the ground state and the phase equilibria at finite temperatures of the ternary system Fe-Al-Ti have been investigated. Total energy calculations have been performed by means of the Wien 2k code to establish the ground state energetic. A cluster expansion method was therewith used to describe solid solutions. At several chosen finite temperatures the cluster variation method in the irregular tetrahedron approximation was employed in order to calculate the iron rich ternary bcc equilibria. It is confirmed that there are two kinds of phase separations of the bcc phase, A2+L2 1 and B2+L2 1 .

Fatigue approach for addressing environmental effects in fatigue usage calculation

Energy Technology Data Exchange (ETDEWEB)

Wilhelm, Paul; Rudolph, Juergen [AREVA GmbH, Erlangen (Germany); Steinmann, Paul [Erlangen-Nuremberg Univ., erlangen (Germany). Chair of Applied Mechanics

2015-04-15

Laboratory tests consider simple trapezoidal, triangle, and sinusoidal signals. However, actual plant components are characterized by complex loading patterns and periods of holds. Fatigue tests in water environment show, that the damage from a realistic strain variation or the presence of hold-times within cyclic loading results in an environmental reduction factor (Fen) only half that of a simple waveform. This study proposes a new fatigue approach for addressing environmental effects in fatigue usage calculation for class 1 boiler and pressure vessel reactor components. The currently accepted method of fatigue assessment has been used as a base model and all cycles, which have been comparable with realistic fatigue tests, have been excluded from the code-based fatigue calculation and evaluated directly with the test data. The results presented show that the engineering approach can successfully be integrated in the code-based fatigue assessment. The cumulative usage factor can be reduced considerably.

Fatigue approach for addressing environmental effects in fatigue usage calculation

International Nuclear Information System (INIS)

Wilhelm, Paul; Rudolph, Juergen; Steinmann, Paul

2015-01-01

Laboratory tests consider simple trapezoidal, triangle, and sinusoidal signals. However, actual plant components are characterized by complex loading patterns and periods of holds. Fatigue tests in water environment show, that the damage from a realistic strain variation or the presence of hold-times within cyclic loading results in an environmental reduction factor (Fen) only half that of a simple waveform. This study proposes a new fatigue approach for addressing environmental effects in fatigue usage calculation for class 1 boiler and pressure vessel reactor components. The currently accepted method of fatigue assessment has been used as a base model and all cycles, which have been comparable with realistic fatigue tests, have been excluded from the code-based fatigue calculation and evaluated directly with the test data. The results presented show that the engineering approach can successfully be integrated in the code-based fatigue assessment. The cumulative usage factor can be reduced considerably.

Spectral irradiance curve calculations for any type of solar eclipse

International Nuclear Information System (INIS)

Deepak, A.; Merrill, J.E.

1974-01-01

A simple procedure is described for calculating the eclipse function (EF), alpha, and hence the spectral irradiance curve (SIC), (1-alpha), for any type of solar eclipse: namely, the occultation (partial/total) eclipse and the transit (partial/annular) eclipse. The SIC (or the EF) gives the variation of the amount (or the loss) of solar radiation of a given wavelength reaching a distant observer for various positions of the moon across the sun. The scheme is based on the theory of light curves of eclipsing binaries, the results of which are tabulated in Merrill's Tables, and is valid for all wavelengths for which the solar limb-darkening obeys the cosine law: J = /sub c/(1 - X + X cost gamma). As an example of computing the SIC for an occultation eclipse which may be total, the calculations for the March 7, 1970, eclipse are described in detail. (U.S.)

New successive variational method of tensor-optimized antisymmetrized molecular dynamics for nuclear many-body systems

Science.gov (United States)

Myo, Takayuki; Toki, Hiroshi; Ikeda, Kiyomi; Horiuchi, Hisashi; Suhara, Tadahiro

2017-07-01

We recently proposed a new variational theory of “tensor-optimized antisymmetrized molecular dynamics” (TOAMD), which treats the strong interaction explicitly for finite nuclei [T. Myo et al., Prog. Theor. Exp. Phys. 2015, 073D02 (2015)]. In TOAMD, the correlation functions for the tensor force and the short-range repulsion and their multiple products are successively operated to the AMD state. The correlated Hamiltonian is expanded into many-body operators by using the cluster expansion and all the resulting operators are taken into account in the calculation without any truncation. We show detailed results for TOAMD with the nucleon-nucleon interaction AV8‧ for s-shell nuclei. The binding energy and the Hamiltonian components are successively converged to exact values of the few-body calculations. We also apply TOAMD to the Malfliet-Tjon central potential having a strong short-range repulsion. TOAMD can treat the short-range correlation and provided accurate energies of s-shell nuclei, reproducing the results of few-body calculations. It turns out that the numerical accuracy of TOAMD with double products of the correlation functions is beyond the variational Monte Carlo method with Jastrow's product-type correlation functions.

Step-by-step optimization and global chaos of nonlinear parameters in exact calculations of few-particle systems

Energy Technology Data Exchange (ETDEWEB)

Frolov, A M

1986-09-01

Exact variational calculations are treated for few-particle systems in the exponential basis of relative coordinates using nonlinear parameters. The methods of step-by-step optimization and global chaos of nonlinear parameters are applied to calculate the S and P states of pp..mu.., dd..mu.., tt..mu.. homonuclear mesomolecules within the error less than or equal to+-0.001 eV. The global chaos method turned out to be well applicable to nuclear /sup 3/H and /sup 3/He systems.

Biological Variation and Reference Change Value Data for Serum Neuron-Specific Enolase in a Turkish Population.

Science.gov (United States)

Matyar, Selcuk; Goruroglu Ozturk, Ozlem; Ziyanoglu Karacor, Esin; Yuzbasioglu Ariyurek, Sedefgul; Sahin, Gulhan; Kibar, Filiz; Yaman, Akgun; Inal, Tamer

2016-11-01

Neuron-specific enolase (NSE) is a recognized biomarker for the assessment of cerebral injury in neurological disorders. This study aims to report a definitive assessment of the biological variation (BV) components of this biomarker, including within-subject BV (CVI), between-subject BV (CVG), index of individuality (II), and reference change value (RCV), in a cohort of Turkish participants using an experimental protocol. Six blood specimens were collected from each of the 13 apparently healthy volunteers (seven women, six men; ranging in age from 23 to 36) on the same day, every 2 weeks for 2 months. Serum specimens were stored at -20°C until analysis. Neuron-specific enolase levels were evaluated in serum samples using an electrochemiluminescence (ECLIA) immunoassay kit with a Roche Cobas e 411 auto-analyser. ANOVA test was used to calculate the variations. The CVI and CVG for NSE were 21.5% and 28.8%, respectively. Analytical variation (CVA) was calculated as 10.2%. Additionally, II and RCV were calculated as 0.74 and 66% (95% confident interval, CI), respectively. As the performance index (PI) was found to be less than 2 (PI = 0.95), it is concluded that the NSE measurements have a desirable performance for analytical imprecision. Since the II was found to be less than 1 (II: 0.74), the reference values will be of little use. Thus, RCV would provide better information for deciding whether a significant change has occurred. © 2016 Wiley Periodicals, Inc.

Response variation in a batch of TLDS

International Nuclear Information System (INIS)

Burrage, J.; Campbell, A.

2004-01-01

Full text: At Royal Perth Hospital, LiF thermoluminescent dosimeter rods (TLDs) are handled in batches of 50. Rods in each batch are always annealed together to ensure the same thermal history and an individual batch is used with the same type and energy of radiation. A subset of a batch is used for calibration purposes by exposing them to a range of known doses and their output is used to calculate the dose received by other rods used for a dose measurement. Variation in TLD response is addressed by calculating 95% certainty levels from the calibration rods and applying this to the dose measurement rods. This approach relies on the sensitivity of rods within each batch being similar. This work investigates the validity of this assumption and considers possible benefits of applying individual rod sensitivities. The variation in response of TLD rods was assessed using 25 TLD-100 rods (Harshaw/Bicron) which were uniformly exposed to 1 Gy using 6 MeV photons in a linear accelerator on 5 separate occasions. Rods were read with a Harshaw 5500 reader. During the read process the Harshaw reader periodically checks for noise and PMT gain drift and the data were corrected for these parameters. Replicate exposure data were analysed using 1-way Analysis of Variance (ANOVA) to determine whether the between rod variations were significantly different to the variations within a single rod. A batch of 50 rods was also exposed on three occasions using the above technique. Individual TLD rod sensitivity values were determined using the rod responses from 2 exposures and these values were applied to correct charges on a rod-by-rod basis for the third exposure. ANOVA results on the 5 exposures of 25 rods showed the variance between rods was significantly greater than the within rod variance (p < 0.001). The precision of an individual rod was estimated to have a standard deviation of 2.8%. This suggests that the 95% confidence limits for repeated measurements using the same dose and

A direct solution procedure for calculating time-varying stresses in structural systems by the principles of variational calculus

International Nuclear Information System (INIS)

Stefanou, G.D.

1975-01-01

The calculation of time-dependent stresses in structural systems operating at elevated temperatures with temperature gradients is discussed. The proposed method described in this report is of a direct formulation technique and

The Effect of Geographic Units of Analysis on Measuring Geographic Variation in Medical Services Utilization

Directory of Open Access Journals (Sweden)

Agnus M. Kim

2016-07-01

Full Text Available Objectives: We aimed to evaluate the effect of geographic units of analysis on measuring geographic variation in medical services utilization. For this purpose, we compared geographic variations in the rates of eight major procedures in administrative units (districts and new areal units organized based on the actual health care use of the population in Korea. Methods: To compare geographic variation in geographic units of analysis, we calculated the age–sex standardized rates of eight major procedures (coronary artery bypass graft surgery, percutaneous transluminal coronary angioplasty, surgery after hip fracture, knee-replacement surgery, caesarean section, hysterectomy, computed tomography scan, and magnetic resonance imaging scan from the National Health Insurance database in Korea for the 2013 period. Using the coefficient of variation, the extremal quotient, and the systematic component of variation, we measured geographic variation for these eight procedures in districts and new areal units. Results: Compared with districts, new areal units showed a reduction in geographic variation. Extremal quotients and inter-decile ratios for the eight procedures were lower in new areal units. While the coefficient of variation was lower for most procedures in new areal units, the pattern of change of the systematic component of variation between districts and new areal units differed among procedures. Conclusions: Geographic variation in medical service utilization could vary according to the geographic unit of analysis. To determine how geographic characteristics such as population size and number of geographic units affect geographic variation, further studies are needed.

Primer: The DOE Wind Energy Program's Approach to Calculating Cost of Energy: July 9, 2005 - July 8, 2006

Energy Technology Data Exchange (ETDEWEB)

George, K.; Schweizer, T.

2008-01-01

This report details the methodology used by DOE to calculate levelized cost of wind energy and demonstrates the variation in COE estimates due to different financing assumptions independent of wind generation technology.

Impact ionisation rate calculations in wide band gap semiconductors

International Nuclear Information System (INIS)

Harrison, D.

1998-09-01

Calculations of band-to-band impact ionisation rates performed in the semi-classical Fermi's Golden Rule approximation are presented here for the semiconductors GaAs, In 0.53 Ga 0.47 As and Si 0.5 Ge 0.5 at 300K. The crystal band structure is calculated using the empirical pseudopotential method. To increase the speed with which band structure data at arbitrary k-vectors can be obtained, an interpolation scheme has been developed. Energies are quadratically interpolated on adapted meshes designed to ensure accuracy is uniform throughout the Brillouin zone, and pseudowavefunctions are quadratically interpolated on a regular mesh. Matrix elements are calculated from the pseudowavefunctions, and include the terms commonly neglected in calculations for narrow band gap materials and an isotropic approximation to the full wavevector and frequency dependent dielectric function. The numerical integration of the rate over all distinct energy and wavevector conserving transitions is performed using two different algorithms. Results from each are compared and found to be in good agreement, indicating that the algorithms are reliable. The rates for electrons and holes in each material are calculated as functions of the k-vector of the impacting carriers, and found to be highly anisotropic. Average rates for impacting carriers at a given energy are calculated and fitted to Keldysh-type expressions with higher than quadratic dependence of the rate on energy above threshold being obtained in all cases. The average rates calculated here are compared to results obtained by other workers, with reasonable agreement being obtained for GaAs, and poorer agreement obtained for InGaAs and SiGe. Possible reasons for the disagreement are investigated. The impact ionisation thresholds are examined and k-space and energy distributions of generated carriers are determined. The role of threshold anisotropy, variation in the matrix elements and the shape of the bands in determining

Variation in the Cost of Managing Actinic Keratosis

Science.gov (United States)

Gregory, Tanner; Liu, Guodong; Leslie, Douglas L.; Miller, Jeffrey J.

2017-01-01

Importance Actinic keratosis (AK), a skin growth induced by ultraviolet light exposure, requires chronic management because a small proportion can progress into squamous cell skin cancer. Spending for AK management was more than $1 billion in 2004. Investigating geographic variation in AK spending presents an opportunity to decrease waste or recoup excess spending. Objective To evaluate geographic variation in health care cost for management of AKs and the association with patient-related and health-related factors. Design, Setting, and Participants This retrospective cohort study was performed using data from the MarketScan medical claims database of 488 324 continuously enrolled members with 2 or more claims for AK. Data from January 1, 2008, to December 31, 2012, was used. Main Outcomes and Measures Annual costs of care were calculated for outpatient visits, AK destruction, and medications for AKs, and the total of these components. Costs were adjusted for inflation to 2014 US dollars. To display cost variation, we calculated the ratio of mean cost in the highest quintile (Q5) relative to the mean in the lowest quintile (Q1), or the Q5:Q1 ratio; Q5:Q1 ratios were adjusted based on age, sex, history of nonmelanoma skin cancer, US geographic region, and population density (metropolitan statistical area). Results Overall, data from 488 324 continuously enrolled members (mean [SD] age, 53.1 [7.5] years; 243 662 women) with 2 or more claims for AK were included. Overall, patients had 1 085 985 claims related to AK, and dermatologists accounted for 71.0% of claims. The 2-year total cost was $111.5 million, with $52.4 million in 2011 and $59.1 million in 2012. The unadjusted Q5:Q1 ratios for total annual cost per patient ranged from 9.49 to 15.10. Adjusted ratios ranged from 1.72 to 1.80. Conclusions and Relevance There is variation in AK management cost within and between regions. This is not fully explained by differences in patient characteristics such as

Geographic variation in the surgical management of lumbar spondylolisthesis: characterizing practice patterns and outcomes.

Science.gov (United States)

Azad, Tej D; Vail, Daniel; O'Connell, Chloe; Han, Summer S; Veeravagu, Anand; Ratliff, John K

2018-05-07

The role of arthrodesis in the surgical management of lumbar spondylolisthesis remains controversial. We hypothesized that practice patterns and outcomes for this patient population may vary widely. To characterize geographic variation in surgical practices and outcomes for patients with lumbar spondylolisthesis. Retrospective analysis on a national longitudinal database between 2007 and 2014. We calculated arthrodesis rates, inpatient and long term costs, and key quality indicators (e.g. reoperation rates). Using linear and logistic regression models, we then calculated expected quality indicator values, adjusting for patient-level demographic factors, and compared these values to the observed values, to assess quality variation apart from differences in patient populations. We identified a cohort of 67,077 patients (60.7% female, mean age of 59.8 years (SD, 12.0) with lumbar spondylolisthesis who received either laminectomy or laminectomy with arthrodesis. The majority of patients received arthrodesis (91.8%). Actual rates of arthrodesis varied from 97.5% in South Dakota to 81.5% in Oregon. Geography remained a significant predictor of arthrodesis even after adjusting for demographic factors (pgeographic variation was also observed in initial costs ($32,485 in Alabama to $78,433 in Colorado), two-year post-operative costs ($15,612 in Arkansas to $34,096 in New Jersey), length of hospital stay (2.6 days in Arkansas to 4.5 in Washington, D.C.), 30-day complication rates (9.5% in South Dakota to 22.4% in Maryland), 30-day readmission rates (2.5% in South Dakota to 13.6% in Connecticut), and reoperation rates (1.8% in Maine to 12.7% in Alabama). There is marked geographic variation in the rates of arthrodesis in treatment of spondylolisthesis within the United States. This variation remains pronounced after accounting for patient-level demographic differences. Costs of surgery and quality outcomes also vary widely. Further study is necessary to understand the drivers

Analysis of Pressure Variations in a Low-Pressure Nickel-Hydrogen Battery - Part 1.

Science.gov (United States)

Purushothaman, B K; Wainright, J S

2012-05-15

A low pressure nickel-hydrogen battery using either a metal hydride or gaseous hydrogen for H(2) storage has been developed for use in implantable neuroprosthetic devices. In this paper, pressure variations inside the cell for the gaseous hydrogen version are analyzed and correlated with oxygen evolution side reaction at the end of charging, the recombination of oxygen with hydrogen during charging and a subsequent rest period, and the self-discharge of the nickel electrode. About 70% of the recombination occurred simultaneously with oxygen evolution during charging and the remaining oxygen recombined with hydrogen during the 1(st) hour after charging. Self-discharge of the cell varies linearly with hydrogen pressure at a given state of charge and increased with increasing battery charge levels. The coulometric efficiency calculated based on analysis of the pressure-time data agreed well with the efficiency calculated based on the current-time data. Pressure variations in the battery are simulated accurately to predict coulometric efficiency and the state of charge of the cell, factors of extreme importance for a battery intended for implantation within the human body.

Variational study of the pair hopping model

International Nuclear Information System (INIS)

Fazekas, P.

1990-01-01

We study the ground state of a Hamiltonian introduced by Kolb and Penson for modelling situations in which small electron pairs are formed. The Hamiltonian consists of a tight binding band term, and a term describing the nearest neighbour hopping of electron pairs. We give a Gutzwiller-type variational treatment, first with a single-parameter Ansatz treated in the single site Gutzwiller approximation, and then with more complicated trial wave functions, and an improved Gutzwiller approximation. The calculation yields a transition from a partially paired normal state, in which the spin susceptibility has a diminished value, into a fully paired state. (author). 16 refs, 2 figs

Resolving an ostensible inconsistency in calculating the evaporation rate of sessile drops.

Science.gov (United States)

Chini, S F; Amirfazli, A

2017-05-01

This paper resolves an ostensible inconsistency in the literature in calculating the evaporation rate for sessile drops in a quiescent environment. The earlier models in the literature have shown that adapting the evaporation flux model for a suspended spherical drop to calculate the evaporation rate of a sessile drop needs a correction factor; the correction factor was shown to be a function of the drop contact angle, i.e. f(θ). However, there seemed to be a problem as none of the earlier models explicitly or implicitly mentioned the evaporation flux variations along the surface of a sessile drop. The more recent evaporation models include this variation using an electrostatic analogy, i.e. the Laplace equation (steady-state continuity) in a domain with a known boundary condition value, or known as the Dirichlet problem for Laplace's equation. The challenge is that the calculated evaporation rates using the earlier models seemed to differ from that of the recent models (note both types of models were validated in the literature by experiments). We have reinvestigated the recent models and found that the mathematical simplifications in solving the Dirichlet problem in toroidal coordinates have created the inconsistency. We also proposed a closed form approximation for f(θ) which is valid in a wide range, i.e. 8°≤θ≤131°. Using the proposed model in this study, theoretically, it was shown that the evaporation rate in the CWA (constant wetted area) mode is faster than the evaporation rate in the CCA (constant contact angle) mode for a sessile drop. Copyright © 2016 Elsevier B.V. All rights reserved.

Is there much variation in variation? Revisiting statistics of small area variation in health services research

Directory of Open Access Journals (Sweden)

Ibáñez Berta

2009-04-01

Full Text Available Abstract Background The importance of Small Area Variation Analysis for policy-making contrasts with the scarcity of work on the validity of the statistics used in these studies. Our study aims at 1 determining whether variation in utilization rates between health areas is higher than would be expected by chance, 2 estimating the statistical power of the variation statistics; and 3 evaluating the ability of different statistics to compare the variability among different procedures regardless of their rates. Methods Parametric bootstrap techniques were used to derive the empirical distribution for each statistic under the hypothesis of homogeneity across areas. Non-parametric procedures were used to analyze the empirical distribution for the observed statistics and compare the results in six situations (low/medium/high utilization rates and low/high variability. A small scale simulation study was conducted to assess the capacity of each statistic to discriminate between different scenarios with different degrees of variation. Results Bootstrap techniques proved to be good at quantifying the difference between the null hypothesis and the variation observed in each situation, and to construct reliable tests and confidence intervals for each of the variation statistics analyzed. Although the good performance of Systematic Component of Variation (SCV, Empirical Bayes (EB statistic shows better behaviour under the null hypothesis, it is able to detect variability if present, it is not influenced by the procedure rate and it is best able to discriminate between different degrees of heterogeneity. Conclusion The EB statistics seems to be a good alternative to more conventional statistics used in small-area variation analysis in health service research because of its robustness.

Measurement of Conjectural Variations Elasticity in an Oligopoly Structure (Using Iwata Approach for Iranians Food and Beverage Industry

Directory of Open Access Journals (Sweden)

M. Nabishahyakitash

2015-05-01

Full Text Available In this paper, we investigate Conjectural Variations elasticity in Iranians Food and Beverage industry using Iwata approach, The conjectural variation function is extracted from demand and supply information also optimization process on producers’ behavior. The experimental estimates of conjectural variation elasticities were obtained based on price elasticity of demand, cost elasticity and marginal cost elasticity for the selected industries. In this research demand function AIDS was used to obtain the price elasticity. The AIDS function was estimated using SUR and the demand price elasticity is calculated by calfent. The results show that "Vegetable oils and animal" industry with 19.37 have the most conjectural variation elasticity among the selected industries (The more divergent the conjectural variation elasticity is from zero the more likely the monopoly exists. In addition, dairy, sugar and malt industries have the most conjectural variation elasticity with 18.01, 17.18, and 10.51 respectively.

A study of the one dimensional total generalised variation regularisation problem

KAUST Repository

Papafitsoros, Konstantinos

2015-03-01

© 2015 American Institute of Mathematical Sciences. In this paper we study the one dimensional second order total generalised variation regularisation (TGV) problem with L2 data fitting term. We examine the properties of this model and we calculate exact solutions using simple piecewise affine functions as data terms. We investigate how these solutions behave with respect to the TGV parameters and we verify our results using numerical experiments.

A study of the one dimensional total generalised variation regularisation problem

KAUST Repository

Papafitsoros, Konstantinos; Bredies, Kristian

2015-01-01

© 2015 American Institute of Mathematical Sciences. In this paper we study the one dimensional second order total generalised variation regularisation (TGV) problem with L2 data fitting term. We examine the properties of this model and we calculate exact solutions using simple piecewise affine functions as data terms. We investigate how these solutions behave with respect to the TGV parameters and we verify our results using numerical experiments.

Motion-encoded dose calculation through fluence/sinogram modification

International Nuclear Information System (INIS)

Lu, Weiguo; Olivera, Gustavo H.; Mackie, Thomas R.

2005-01-01

Conventional radiotherapy treatment planning systems rely on a static computed tomography (CT) image for planning and evaluation. Intra/inter-fraction patient motions may result in significant differences between the planned and the delivered dose. In this paper, we develop a method to incorporate the knowledge of intra/inter-fraction patient motion directly into the dose calculation. By decomposing the motion into a parallel (to beam direction) component and perpendicular (to beam direction) component, we show that the motion effects can be accounted for by simply modifying the fluence distribution (sinogram). After such modification, dose calculation is the same as those based on a static planning image. This method is superior to the 'dose-convolution' method because it is not based on 'shift invariant' assumption. Therefore, it deals with material heterogeneity and surface curvature very well. We test our method using extensive simulations, which include four phantoms, four motion patterns, and three plan beams. We compare our method with the 'dose-convolution' and the 'stochastic simulation' methods (gold standard). As for the homogeneous flat surface phantom, our method has similar accuracy as the 'dose-convolution' method. As for all other phantoms, our method outperforms the 'dose-convolution'. The maximum motion encoded dose calculation error using our method is within 4% of the gold standard. It is shown that a treatment planning system that is based on 'motion-encoded dose calculation' can incorporate random and systematic motion errors in a very simple fashion. Under this approximation, in principle, a planning target volume definition is not required, since it already accounts for the intra/inter-fraction motion variations and it automatically optimizes the cumulative dose rather than the single fraction dose

Enhanced sensitivity to the time variation of the fine-structure constant and mp/me in diatomic molecules: A closer examination of silicon monobromide

International Nuclear Information System (INIS)

Beloy, K.; Borschevsky, A.; Schwerdtfeger, P.; Flambaum, V. V.

2010-01-01

Recently it was pointed out that transition frequencies in certain diatomic molecules have an enhanced sensitivity to variations in the fine-structure constant α and the proton-to-electron mass ratio m p /m e due to a near cancellation between the fine structure and vibrational interval in a ground electronic multiplet [V. V. Flambaum and M. G. Kozlov, Phys. Rev. Lett. 99, 150801 (2007)]. One such molecule possessing this favorable quality is silicon monobromide. Here we take a closer examination of SiBr as a candidate for detecting variations in α and m p /m e . We analyze the rovibronic spectrum by employing the most accurate experimental data available in the literature and perform ab initio calculations to determine the precise dependence of the spectrum on variations in α. Furthermore, we calculate the natural linewidths of the rovibronic levels, which place a fundamental limit on the accuracy to which variations may be determined.

Low energy elastic scattering of positrons by CO: An application of continued fractions and Schwinger variational iterative methods

Energy Technology Data Exchange (ETDEWEB)

Arretche, F. [Departamento de Fisica, Universidade Federal de Santa Catarina, 88040-900, Florianopolis, Santa Catarina (Brazil)], E-mail: farretche@hotmail.com; Mazon, K.T.; Michelin, S.E. [Departamento de Fisica, Universidade Federal de Santa Catarina, 88040-900, Florianopolis, Santa Catarina (Brazil); Fujimoto, M.M. [Departamento de Fisica, Universidade Federal do Parana, 81531-990, Curitiba, Parana (Brazil); Iga, I.; Lee, M.-T. [Departamento de Quimica, Universidade Federal de Sao Carlos, 13565-905, Sao Paulo (Brazil)

2008-02-15

Iterative Schwinger variational methods and the method of continued fractions, widely used for electron-molecule scattering, are applied for the first time to investigate positron-molecule interactions. Specifically, integral and differential cross sections for elastic positron scattering by CO in the (0.5-20) eV energy range are calculated and reported. In our calculation, a static plus correlation-polarization potential is used to represent the collisional dynamics. Our calculated results are in general agreement with the theoretical and experimental data available in the literature.

Nuclear-data uncertainty propagations in burnup calculation for the PWR assembly

International Nuclear Information System (INIS)

Wan, Chenghui; Cao, Liangzhi; Wu, Hongchun; Shen, Wei

2017-01-01

Highlights: • The DRAGON 5.0 and NECP-CACTI have been implemented in UNICORN. • The effects of different neutronics methods on S&U results were quantified. • Uncertainty analysis has been applied to burnup calculation of PWR assembly. • The uncertainties of eigenvalue and few-group constants have been quantified. - Abstract: In this paper, our home-developed lattice code NECP-CACTI has been implemented into our UNICORN code to perform sensitivity and uncertainty analysis for the lattice calculations. The verified multigroup cross-section perturbation model and methods of the sensitivity and uncertainty analysis are established and applied to different lattice codes in UNICORN. As DRAGON5.0 and NECP-CACTI are available for the lattice calculations in UNICORN now, the effects of different neutronics methods (including methods for the neutron-transport and resonance self-shielding calculations) on the results of sensitivity and uncertainty analysis were studied in this paper. Based on NECP-CACTI, uncertainty analysis using the statistical sampling method has been performed to the burnup calculation for the fresh-fueled TMI-1 assembly, propagating the nuclear-data uncertainties to k_∞ and two-group constants of the lattice calculation with depletions. As results shown, for different neutronics methods, it can be observed that different methods of the neutron-transport calculation introduce no differences to the results of sensitivity and uncertainty analysis, while different methods of the resonance self-shielding calculation would impact the results. With depletions of the TMI-1 assembly, for k_∞, the relative uncertainty varies between 0.45% and 0.60%; for two-group constants, the largest variation is between 0.35% and 2.56% for vΣ_f_,_2. Moreover, the most significant contributors to the uncertainty of k_∞ and two-group constants varied with depletions are determined.

Example Solar Electric Propulsion System asteroid tours using variational calculus

Science.gov (United States)

Burrows, R. R.

1985-01-01

Exploration of the asteroid belt with a vehicle utilizing a Solar Electric Propulsion System has been proposed in past studies. Some of those studies illustrated multiple asteroid rendezvous with trajectories obtained using approximate methods. Most of the inadequacies of those approximations are overcome in this paper, which uses the calculus of variations to calculate the trajectories and associated payloads of four asteroid tours. The modeling, equations, and solution techniques are discussed, followed by a presentation of the results.

Diagrams of the variations in the free energy of formation of metallic compounds (1960)

International Nuclear Information System (INIS)

Darras, R.; Loriers, H.

1960-01-01

The variations in the standard free energy ΔG produced during the formation of the principal simple metallic compounds have been calculated as a function of the temperature from recently published data, and are presented in convenient diagram form. Their usefulness in metallurgy is illustrated by some possible applications. (author) [fr

Current status of fast-neutron-capture calculations

International Nuclear Information System (INIS)

Gardner, D.G.

1982-01-01

This work is primarily concerned with the calculation of neutron capture cross sections and capture gamma-ray spectra, in the framework of the Hauser-Feshbach statistical model and for neutrons from the resonance region up to several MeV. An argument is made that, for applied purposes such as constructing evaluated cross-section libraries, nonstatistical capture mechanisms may be completely neglected at low energies and adequately approximated at high energies in a simple way. The use of gamma-ray strength functions to obtain radiation widths is emphasized. Using the reaction 89 Y + n as an example, the problems encountered in trying to construct a case that could be run equivalently on two different nuclear reaction codes are illustrated, and the effects produced by certain parameter variations are discussed

Technical performance and match-to-match variation in elite football teams.

Science.gov (United States)

Liu, Hongyou; Gómez, Miguel-Angel; Gonçalves, Bruno; Sampaio, Jaime

2016-01-01

Recent research suggests that match-to-match variation adds important information to performance descriptors in team sports, as it helps measure how players fine-tune their tactical behaviours and technical actions to the extreme dynamical environments. The current study aims to identify the differences in technical performance of players from strong and weak teams and to explore match-to-match variation of players' technical match performance. Performance data of all the 380 matches of season 2012-2013 in the Spanish First Division Professional Football League were analysed. Twenty-one performance-related match actions and events were chosen as variables in the analyses. Players' technical performance profiles were established by unifying count values of each action or event of each player per match into the same scale. Means of these count values of players from Top3 and Bottom3 teams were compared and plotted into radar charts. Coefficient of variation of each match action or event within a player was calculated to represent his match-to-match variation of technical performance. Differences in the variation of technical performances of players across different match contexts (team and opposition strength, match outcome and match location) were compared. All the comparisons were achieved by the magnitude-based inferences. Results showed that technical performances differed between players of strong and weak teams from different perspectives across different field positions. Furthermore, the variation of the players' technical performance is affected by the match context, with effects from team and opposition strength greater than effects from match location and match outcome.

Numerical calculation of radiation pattern of plasma channel antenna

International Nuclear Information System (INIS)

Xia Xinren; Yin Chengyou

2010-01-01

The idea of plasma channel antenna (PCA) for high power microwave weapon is presented in this paper. The radiation pattern of PCA is calculated. The directivity functions of general antenna are derived. The near electromagnetic model of PCA is created based on physical circumstances. The electromagnetic fields of PCA and surrounding air in cylindrical coordinate are given. The dispersion equation of PCA is deduced by applying the boundary conditions of electromagnetic fields. The surface wave vector of PCA is achieved. The variations of radiation characteristic with plasma density, antenna length and antenna radius are emphatically discussed. The controllability of PCA's radiation patterns is confirmed. (authors)

Liquid 4He: Modified LOCV ground-state energy calculations

International Nuclear Information System (INIS)

Skjetne, B.; Ostgaard, E.

1996-01-01

The ground-state energetics of liquid 4 He is studied in a constrained variational approach, where the significance of neglecting terms beyond second order in the cluster expansion is estimated in a crude way. An adjustment to the conditions of healing on the two-body correlation function excludes from the global average field the effects of pairwise clustering to higher orders. To this end, open-quotes virtualclose quotes particles beyond nearest neighbors are included in the average correlation volume. Results within the scope of such modifications are consistent with GFMC and QDMC calculations, falling within the range -7.25 ± 0.05 K when recent interaction models are used

NULIF: neutron spectrum generator, few-group constant calculator, and fuel depletion code

International Nuclear Information System (INIS)

Wittkopf, W.A.; Tilford, J.M.; Andrews, J.B. II; Kirschner, G.; Hassan, N.M.; Colpo, P.N.

1977-02-01

The NULIF code generates a microgroup neutron spectrum and calculates spectrum-weighted few-group parameters for use in a spatial diffusion code. A wide variety of fuel cells, non-fuel cells, and fuel lattices, typical of PWR (or BWR) lattices, are treated. A fuel depletion routine and change card capability allow a broad range of problems to be studied. Coefficient variation with fuel burnup, fuel temperature change, moderator temperature change, soluble boron concentration change, burnable poison variation, and control rod insertion are readily obtained. Heterogeneous effects, including resonance shielding and thermal flux depressions, are treated. Coefficients are obtained for one thermal group and up to three epithermal groups. A special output routine writes the few-group coefficient data in specified format on an output tape for automated fitting in the PDQ07-HARMONY system of spatial diffusion-depletion codes

Variational Flooding Study of a SN2 Reaction.

Science.gov (United States)

Piccini, GiovanniMaria; McCarty, James J; Valsson, Omar; Parrinello, Michele

2017-02-02

We have studied the reaction dynamics of a prototypical organic reaction using a variationally optimized truncated bias to accelerate transitions between educt and product reactant states. The asymmetric S N 2 nucleophilic substitution reaction of fluoromethane and chloromethane CH 3 F + Cl - ⇌ CH 3 Cl + F - is considered, and many independent biased molecular dynamics simulations have been performed at 600, 900, and 1200 K, collecting several hundred transitions at each temperature. The transition times and relative rate constants have been obtained for both reaction directions. The activation energies extracted from an Arrhenius plot compare well with standard static calculations.

Quantum Variational Calculus

OpenAIRE

Malinowska , Agnieszka B.; Torres , Delfim

2014-01-01

International audience; Introduces readers to the treatment of the calculus of variations with q-differences and Hahn difference operators Provides the reader with the first extended treatment of quantum variational calculus Shows how the techniques described can be applied to economic models as well as other mathematical systems This Brief puts together two subjects, quantum and variational calculi by considering variational problems involving Hahn quantum operators. The main advantage of it...

A variational approach to nucleation simulation.

Science.gov (United States)

Piaggi, Pablo M; Valsson, Omar; Parrinello, Michele

2016-12-22

We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.

CRANE: a new scale super-sequence for neutron transport calculations

Energy Technology Data Exchange (ETDEWEB)

Wang, C.; Abdel-Khalik, H.S., E-mail: wang1730@purdue.edu, E-mail: abdelkhalik@purdue.edu [Purdue Univ., School of Nuclear Engineering, West Lafayette, IN (United States); Mertyurek, U., E-mail: umertyurek@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States)

2015-07-01

A new 'super-sequence' called CRANE has been developed to automate the application of reduced order modeling (ROM) to reactor analysis calculations under the SCALE code environment. This new super-sequence is designed to support computationally intensive analyses that require repeated execution of flux solvers with variations in design parameters and nuclear data. This manuscript provides a brief overview of CRANE and demonstrates its applications to representative reactor physics calculations. Specifically, two ROM applications are demonstrated, the intersection subspace-based approach for uncertainty quantification which is intended to reduce the number of uncertainty sources in a conventional uncertainty analysis, and the exact-to-precision generalized perturbation theory methodology intended as a physics-based surrogate model to replace the flux solver, i.e., NEWT. Our overarching goal is to provide a prototypic ROM capability that allows users to further explore and investigate the benefits of using ROM methods in their respective domain and help guide further developments of the methodology and evolution of the tools. (author)

Model for incorporating fuel swelling and clad shrinkage effects in diffusion theory calculations (LWBR Development Program)

International Nuclear Information System (INIS)

Schick, W.C. Jr.; Milani, S.; Duncombe, E.

1980-03-01

A model has been devised for incorporating into the thermal feedback procedure of the PDQ few-group diffusion theory computer program the explicit calculation of depletion and temperature dependent fuel-rod shrinkage and swelling at each mesh point. The model determines the effect on reactivity of the change in hydrogen concentration caused by the variation in coolant channel area as the rods contract and expand. The calculation of fuel temperature, and hence of Doppler-broadened cross sections, is improved by correcting the heat transfer coefficient of the fuel-clad gap for the effects of clad creep, fuel densification and swelling, and release of fission-product gases into the gap. An approximate calculation of clad stress is also included in the model

Quantifying the performance of in vivo portal dosimetry in detecting four types of treatment parameter variations

International Nuclear Information System (INIS)

Bojechko, C.; Ford, E. C.

2015-01-01

Purpose: To quantify the ability of electronic portal imaging device (EPID) dosimetry used during treatment (in vivo) in detecting variations that can occur in the course of patient treatment. Methods: Images of transmitted radiation from in vivo EPID measurements were converted to a 2D planar dose at isocenter and compared to the treatment planning dose using a prototype software system. Using the treatment planning system (TPS), four different types of variability were modeled: overall dose scaling, shifting the positions of the multileaf collimator (MLC) leaves, shifting of the patient position, and changes in the patient body contour. The gamma pass rate was calculated for the modified and unmodified plans and used to construct a receiver operator characteristic (ROC) curve to assess the detectability of the different parameter variations. The detectability is given by the area under the ROC curve (AUC). The TPS was also used to calculate the impact of the variations on the target dose–volume histogram. Results: Nine intensity modulation radiation therapy plans were measured for four different anatomical sites consisting of 70 separate fields. Results show that in vivo EPID dosimetry was most sensitive to variations in the machine output, AUC = 0.70 − 0.94, changes in patient body habitus, AUC = 0.67 − 0.88, and systematic shifts in the MLC bank positions, AUC = 0.59 − 0.82. These deviations are expected to have a relatively small clinical impact [planning target volume (PTV) D 99 change <7%]. Larger variations have even higher detectability. Displacements in the patient’s position and random variations in MLC leaf positions were not readily detectable, AUC < 0.64. The D 99 of the PTV changed by up to 57% for the patient position shifts considered here. Conclusions: In vivo EPID dosimetry is able to detect relatively small variations in overall dose, systematic shifts of the MLC’s, and changes in the patient habitus. Shifts in the patient�

Quantifying the performance of in vivo portal dosimetry in detecting four types of treatment parameter variations

Energy Technology Data Exchange (ETDEWEB)

Bojechko, C.; Ford, E. C., E-mail: eford@uw.edu [Department of Radiation Oncology, University of Washington, 1959 NE Pacific Street, Seattle, Washington 98195 (United States)

2015-12-15

Purpose: To quantify the ability of electronic portal imaging device (EPID) dosimetry used during treatment (in vivo) in detecting variations that can occur in the course of patient treatment. Methods: Images of transmitted radiation from in vivo EPID measurements were converted to a 2D planar dose at isocenter and compared to the treatment planning dose using a prototype software system. Using the treatment planning system (TPS), four different types of variability were modeled: overall dose scaling, shifting the positions of the multileaf collimator (MLC) leaves, shifting of the patient position, and changes in the patient body contour. The gamma pass rate was calculated for the modified and unmodified plans and used to construct a receiver operator characteristic (ROC) curve to assess the detectability of the different parameter variations. The detectability is given by the area under the ROC curve (AUC). The TPS was also used to calculate the impact of the variations on the target dose–volume histogram. Results: Nine intensity modulation radiation therapy plans were measured for four different anatomical sites consisting of 70 separate fields. Results show that in vivo EPID dosimetry was most sensitive to variations in the machine output, AUC = 0.70 − 0.94, changes in patient body habitus, AUC = 0.67 − 0.88, and systematic shifts in the MLC bank positions, AUC = 0.59 − 0.82. These deviations are expected to have a relatively small clinical impact [planning target volume (PTV) D{sub 99} change <7%]. Larger variations have even higher detectability. Displacements in the patient’s position and random variations in MLC leaf positions were not readily detectable, AUC < 0.64. The D{sub 99} of the PTV changed by up to 57% for the patient position shifts considered here. Conclusions: In vivo EPID dosimetry is able to detect relatively small variations in overall dose, systematic shifts of the MLC’s, and changes in the patient habitus. Shifts in the

Variation effect on the insecticide activity of DDT analogues. A chemometric approach

Science.gov (United States)

Itoh, S.; Nagashima, U.

2002-08-01

We investigated a variation effect on the insecticide activity of DDT analogues by using the first principles electronic structure calculations and the neural network analysis. It has been found that the charge distribution at the specific atomic sites in the DDT molecule is related to their toxicity. This approach can contribute to designing a new insecticide and a new harmlessness process of the DDT analogues.

Period variations in pulsating X-ray sources. I. Accretion flow parameters and neutron star structure from timing observations

International Nuclear Information System (INIS)

Lamb, F.K.; Pines, D.; Shaham, J.

1978-01-01

We show that valuable information about both accretion flows and neutron star structure can be obtained from X-ray timing observations of period variations in pulsating sources. Such variations can result from variations in the accretion flow, or from internal torque variations, associated with oscillations of the fluid core or the unpinning of vortices in the inner crust. We develop a statistical description of torque variations in terms of noise processes, indicate how the applicability of such a description may be tested observationally, and show how it may be used to determine from observation both the properties of accretion flows and the internal structure of neutron stars, including the relative inertial moments of the crust and superfluid neutron core, the crust-core coupling time, and the frequencies of any low-frequency internal collective modes. Particular attention is paid to the physical origin of spin-down episodes; it is shown that usyc episodes may result either from external torque reversals or from internal torque variations.With the aid of the statistical description, the response of the star to torque fluctuations is calculated for three stellar models: (i) a completely rigid star; (ii) a two-component star; and (iii) a two-component star with a finite-frequency internal mode, such as the Tkachenko mode of a rotating neutron superfluid. Our calculations show that fluctuating torques could account for the period the period variations and spin-down episodes observed in Her X-1 and Cen X-3, including the large spin-down event observed in the latter source during 1972 September-October. The torque noise strengths inferred from current timing observations using the simple two-component models are shown to be consistent with those to be expected from fluctuations in accretion flows onto magnetic neutron stars

Calculation of neutron spectra in the reactor cell of the RA experimental reactor in Vinca

International Nuclear Information System (INIS)

Bosevski, T.; Altiparmakov, D.; Marinkovic, N.

1974-01-01

In the frame of neutron properties of RA experimental reactor the study of energy neutron spectra in the reactor cell are planned. Complex reactor cell geometry, nine cylindrical regions causes high space-energy variations of neutron flux with a significant gradient both in energy and space variables. Treatment of such a complex problem needs adequate methodology which ensures reliable results and control of accuracy. This paper describes in detail the method for calculating group constants based on lattice cell calculation for the need of calculation of reactor core parameters. In 26 group approximation for the energy region from 0 - 10.5 MeV, values of neutron spectra are obtained in 18 space points chosen to describe, with high accuracy, integral reactor cell parameters of primary importance for the reactor core calculation. Obtained space-energy distribution of neutron flux in the reactor cell is up to now unique in the study of neutron properties of Ra reactor [sr

Off-energy-shell variations of two-nucleon transition matrix and three-nucleon problem

International Nuclear Information System (INIS)

Stingl, M.; Sauer, P.U.

1975-01-01

For a schematic three-nucleon problem, approximate analytic expressions are derived for the functional derivatives of measurable three-particle quantities with respect to off-shell variations of the triplet-s two-nucleon transition matrix. Those quantities include neutron-deuteron scattering lengths, trinucleon binding energies, and the 3 He charge form-factor minimum; correlations between off-shell changes in the latter two are discussed. An indication is given how results of this kind may be to decide whether or not a given set of discrepancies between calculated and experimental three-nucleon observables can be reconciled in terms of off-shell variations of a nonretarded hermitean two-nucleon interaction. The treatment is not restricted to special classes of phase-shift equivalent potentials or phase-shift preserving transformations but instead makes use of a systematic parameterization of off-shell variations in terms of symmetric rational approximants of increasing order

Determination of subcellular compartment sizes for estimating dose variations in radiotherapy

International Nuclear Information System (INIS)

Poole, Christopher M.; Ahnesjo, Anders; Enger, Shirin A.

2015-01-01

The variation in specific energy absorbed to different cell compartments caused by variations in size and chemical composition is poorly investigated in radiotherapy. The aim of this study was to develop an algorithm to derive cell and cell nuclei size distributions from 2D histology samples, and build 3D cellular geometries to provide Monte Carlo (MC)-based dose calculation engines with a morphologically relevant input geometry. Stained and unstained regions of the histology samples are segmented using a Gaussian mixture model, and individual cell nuclei are identified via thresholding. Delaunay triangulation is applied to determine the distribution of distances between the centroids of nearest neighbour cells. A pouring simulation is used to build a 3D virtual tissue sample, with cell radii randomised according to the cell size distribution determined from the histology samples. A slice with the same thickness as the histology sample is cut through the 3D data and characterised in the same way as the measured histology. The comparison between this virtual slice and the measured histology is used to adjust the initial cell size distribution into the pouring simulation. This iterative approach of a pouring simulation with adjustments guided by comparison is continued until an input cell size distribution is found that yields a distribution in the sliced geometry that agrees with the measured histology samples. The thus obtained morphologically realistic 3D cellular geometry can be used as input to MC-based dose calculation programs for studies of dose response due to variations in morphology and size of tumour/healthy tissue cells/nuclei, and extracellular material. (authors)

HEU benchmark calculations and LEU preliminary calculations for IRR-1

International Nuclear Information System (INIS)

Caner, M.; Shapira, M.; Bettan, M.; Nagler, A.; Gilat, J.

2004-01-01

We performed neutronics calculations for the Soreq Research Reactor, IRR-1. The calculations were done for the purpose of upgrading and benchmarking our codes and methods. The codes used were mainly WIMS-D/4 for cell calculations and the three dimensional diffusion code CITATION for full core calculations. The experimental flux was obtained by gold wire activation methods and compared with our calculated flux profile. The IRR-1 is loaded with highly enriched uranium fuel assemblies, of the plate type. In the framework of preparation for conversion to low enrichment fuel, additional calculations were done assuming the presence of LEU fresh fuel. In these preliminary calculations we investigated the effect on the criticality and flux distributions of the increase of U-238 loading, and the corresponding uranium density.(author)

Spatiotemporal Variations of Reference Crop Evapotranspiration in Northern Xinjiang, China

Directory of Open Access Journals (Sweden)

Jian Wang

2014-01-01

Full Text Available To set up a reasonable crop irrigation system in the context of global climate change in Northern Xinjiang, China, reference crop evapotranspiration (ET0 was analyzed by means of spatiotemporal variations. The ET0 values from 1962 to 2010 were calculated by Penman-Monteith formula, based on meteorological data of 22 meteorological observation stations in the study area. The spatiotemporal variations of ET0 were analyzed by Mann-Kendall test, Morlet wavelet analysis, and ArcGIS spatial analysis. The results showed that regional average ET0 had a decreasing trend and there was an abrupt change around 1983. The trend of regional average ET0 had a primary period about 28 years, in which there were five alternating stages (high-low-high-low-high. From the standpoint of spatial scale, ET0 gradually increased from the northeast and southwest toward the middle; the southeast and west had slightly greater variation, with significant regional differences. From April to October, the ET0 distribution significantly influenced the distribution characteristic of annual ET0. Among them sunshine hours and wind speed were two of principal climate factors affecting ET0.

Calculation of forces arising from impacting projectiles upon yielding structures

International Nuclear Information System (INIS)

Drittler, K.; Gruner, P.; Krivy, J.

1977-01-01

Calculations concerning the impact of airplanes upon nuclear power plant buildings usually imply that the building 'acts' as a rigid target. This assumption is justified for considerations concerning the structural integrity of the building being hit. However, for investigating induced vibrations of components within the structure, this approach might -in general- be too conservative. It is expected, that yielding of the structure during impact reduces the peak values of the loads and changes the temporal behavior of the load function which is obtained for a rigid target. To calculate the changes of the load function which are due to deformations of the structure, Riera's method is extended for the case of a yielding target. In view of the applications of the calculations to the impact of airplanes upon buildings which are constructed to withstand loads of this kind without serious damage and without large deformations, it is possible to simplify the calculations to some extent. That is, the investigations need not take into account in detail the behavior of the target during impact. The calculations are performed with a one-dimensional model for the projectile. The direction of impact is perpendicular to the target surface; direction of impact and projectile axis coincide. The calculations were performed for several initial velocities of the projectiles simulating a fast flying military airplane. Variations of the peak values of the load functions as compared to corresponding values for a rigid target do not exceed about 10%. The overall temporal behavior of the load curves turns out to be not very sensitive to the yielding of the target, though, in some cases displacements in time of the peak positions within a single load curve do arise

Variational-moment method for computing magnetohydrodynamic equilibria

International Nuclear Information System (INIS)

Lao, L.L.

1983-08-01

A fast yet accurate method to compute magnetohydrodynamic equilibria is provided by the variational-moment method, which is similar to the classical Rayleigh-Ritz-Galerkin approximation. The equilibrium solution sought is decomposed into a spectral representation. The partial differential equations describing the equilibrium are then recast into their equivalent variational form and systematically reduced to an optimum finite set of coupled ordinary differential equations. An appropriate spectral decomposition can make the series representing the solution coverge rapidly and hence substantially reduces the amount of computational time involved. The moment method was developed first to compute fixed-boundary inverse equilibria in axisymmetric toroidal geometry, and was demonstrated to be both efficient and accurate. The method since has been generalized to calculate free-boundary axisymmetric equilibria, to include toroidal plasma rotation and pressure anisotropy, and to treat three-dimensional toroidal geometry. In all these formulations, the flux surfaces are assumed to be smooth and nested so that the solutions can be decomposed in Fourier series in inverse coordinates. These recent developments and the advantages and limitations of the moment method are reviewed. The use of alternate coordinates for decomposition is discussed

Theory and numerical calculation of the acoustic field exerted by eddy-current forces

Energy Technology Data Exchange (ETDEWEB)

Kawashima, K.

1976-01-01

The equations for calculating the acoustic field produced within a nonmagnetic metal by interaction of eddy currents with a static magnetic field were obtained on the assumptions (1) an ultrasonic wave is generated by the electromagentic force through classical and macroscopic phenomena; (2) the electric, magnetic, and elastic properties of the metal are linear, isotropic, and homogeneous throughout the metal, which occupies semi-infinite space; (3) the whole system is axially symmetric; and (4) eddy currents and elastic waves show a steady-state sinusoidal variation. The acoustic field produced by a specific electromagnetic ultrasonic transducer with axial symmetry was calculated numerically, and the results showed a well-defined ultrasonic wave beam, which was narrower than had been expected from the size of the transducer. (auth)

Advances in neutronics calculation of fast neutron reactors - Demonstration on Super-Phenix reactor

International Nuclear Information System (INIS)

Czernecki, Sebastien

1998-01-01

The fast reactor european neutronics calculations system, ERANOS, has integrated recent improvements both in nuclear data, with the use of the adjusted nuclear library ERALIB 1 from the JEF2.2 library, and calculation methods, with the use of the new european cell code, ECCO, and the deterministic code, TGV/VARIANT. This code performs full 3-D reactor calculation in the transport theory with variational method. The aim of this work is to create and validate a new calculational scheme for fast spectrum systems offering good compromise between accuracy and running time. The new scheme is based on these improvements plus a special procedure accounting for control rod heterogeneity, which uses a reactivity equivalence homogenization. The new scheme has been validated by means of experiment/calculation comparisons, using the extensive start-up program measurements performed in Super-Phenix reactor. The validation uses also recent measurements performed in the Phenix reactor. The results are very satisfactory and show a significant improvement for almost all core parameters, especially for critical mass, control rod worth and radial subassembly power distribution. A detailed analysis of the discrepancies between the old scheme and the new one for this parameter allows to understand the separate effects of methods and nuclear data on the radial power distribution shape. (author) [fr

Variation of autosomes and X chromosome STR in breast cancer and gynecological cancer tissues

Directory of Open Access Journals (Sweden)

Hou Youxiang

2017-04-01

Full Text Available This study analyses 1000 cases of patients with breast cancer and 2000 cases of patients with gynecological cancer (1000 cases of malignant tumor, 1000 cases of benign tumors, where breast cancer and malignant tumor patients comprise the observation group, while patients with benign tumors comprise the control group. Through DNA extraction, STR genotyping and variation verification, microdissection, individual STR mutation rate and loci STR mutation rate of the two groups of patients were calculated. Results show that there are no significant (P > 0.05 differences in the STR variation of autosomes and X chromosome between patients in the observation group and those in the reference group. However, significant (P < 0.05 intergroup differences were found for STR variation typing between patients with malignant and benign tumors. Using STR genotyping for autosomes and X chromosomes, gynecological cancer patients were found to be more likely to mutate, with a clear relationship between STR variation and tumor differentiation degrees. The study on the variation analysis of autosomes and X chromosome STR in breast and gynecological cancer tissues is expected to have a high application value when applied to medical research and identification processes.

HATHOR. HAdronic Top and Heavy quarks crOss section calculatoR

Energy Technology Data Exchange (ETDEWEB)

Aliev, M.; Lacker, H.; Langenfeld, U.; Uwer, P.; Wiedermann, M. [Berlin Univ. (Germany). Inst. fuer Physik; Moch, S. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

2010-07-15

We present a program to calculate the total cross section for top-quark pair production in hadronic collisions. The program takes into account recent theoretical developments such as approximate next-to-next-to-leading order perturbative QCD corrections and it allows for studies of the theoretical uncertainty by separate variations of the factorization and renormalization scales. In addition it offers the possibility to obtain the cross section as a function of the running top-quark mass. The program can also be applied to a hypothetical fourth quark family provided the QCD couplings are standard. (orig.)

HATHOR. HAdronic Top and Heavy quarks crOss section calculatoR

International Nuclear Information System (INIS)

Aliev, M.; Lacker, H.; Langenfeld, U.; Uwer, P.; Wiedermann, M.

2010-07-01

We present a program to calculate the total cross section for top-quark pair production in hadronic collisions. The program takes into account recent theoretical developments such as approximate next-to-next-to-leading order perturbative QCD corrections and it allows for studies of the theoretical uncertainty by separate variations of the factorization and renormalization scales. In addition it offers the possibility to obtain the cross section as a function of the running top-quark mass. The program can also be applied to a hypothetical fourth quark family provided the QCD couplings are standard. (orig.)

Calculation of neutron flux and reactivity by perturbation theory at high order

International Nuclear Information System (INIS)

Silva, W.L.P. da; Silva, F.C. da; Thome Filho, Z.D.

1982-01-01

A high order pertubation theory is studied, independent of time, applied to integral parameter calculation of a nuclear reactor. A pertubative formulation, based on flux difference technique, which gives directy the reactivity and neutron flux up to the aproximation order required, is presented. As an application of the method, global pertubations represented by fuel temperature variations, are used. Tests were done aiming to verify the relevancy of the approximation order for several intensities of the pertubations considered. (E.G.) [pt

Understanding the cluster randomised crossover design: a graphical illustraton of the components of variation and a sample size tutorial.

Science.gov (United States)

Arnup, Sarah J; McKenzie, Joanne E; Hemming, Karla; Pilcher, David; Forbes, Andrew B

2017-08-15

In a cluster randomised crossover (CRXO) design, a sequence of interventions is assigned to a group, or 'cluster' of individuals. Each cluster receives each intervention in a separate period of time, forming 'cluster-periods'. Sample size calculations for CRXO trials need to account for both the cluster randomisation and crossover aspects of the design. Formulae are available for the two-period, two-intervention, cross-sectional CRXO design, however implementation of these formulae is known to be suboptimal. The aims of this tutorial are to illustrate the intuition behind the design; and provide guidance on performing sample size calculations. Graphical illustrations are used to describe the effect of the cluster randomisation and crossover aspects of the design on the correlation between individual responses in a CRXO trial. Sample size calculations for binary and continuous outcomes are illustrated using parameters estimated from the Australia and New Zealand Intensive Care Society - Adult Patient Database (ANZICS-APD) for patient mortality and length(s) of stay (LOS). The similarity between individual responses in a CRXO trial can be understood in terms of three components of variation: variation in cluster mean response; variation in the cluster-period mean response; and variation between individual responses within a cluster-period; or equivalently in terms of the correlation between individual responses in the same cluster-period (within-cluster within-period correlation, WPC), and between individual responses in the same cluster, but in different periods (within-cluster between-period correlation, BPC). The BPC lies between zero and the WPC. When the WPC and BPC are equal the precision gained by crossover aspect of the CRXO design equals the precision lost by cluster randomisation. When the BPC is zero there is no advantage in a CRXO over a parallel-group cluster randomised trial. Sample size calculations illustrate that small changes in the specification of

Result Variation and Efficiency Kinetics in Real-Time PCR

Directory of Open Access Journals (Sweden)

Reza Shahsiah

2010-10-01

Full Text Available Fluorescent monitoring of DNA amplification is the basis of real-time PCR. Absolute quantification can be achieved using a standard curve method. The standard curve is constructed by amplifying known amounts of standards under identical conditions to that of the samples.The objective of the current study is to propose a mathematical model to assess the acceptability of PCR resulys.Four commercial standards for HCV-RNA (hepatitis C virus RNA along with 6 patient samples were measured by real-time PCR, using two different RT-PCR reagents. The standard deviation of regression (Sy,x was calculated for each group of standard and compared by F-Test. The efficiency kinetics was computed by logistic regression, c2 goodness of fit test was preformed to assess the appropriateness of the efficiency curves.Calculated efficiencies were not significantly different from the value predicted by logistic regression model. Reactions with more variation showed less stable efficiency curves, with wider range of amplification efficiencies.Amplification efficiency kinetics can be computed by fitting a logistic regression curve to the gathered fluorescent data of each reaction. This model can be employed to assess the acceptability of PCR results calculated by standard curve method.

Study by photo-ionization of some simple poly-atomic molecules and calculation of the Franck-Condon factors; Etude par photo-ionization de quelques molecules poly-atomiques simples et calcul des facteurs de Franck-Condon

Energy Technology Data Exchange (ETDEWEB)

Botter, R [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1968-02-01

'ionisation, ou facteurs de Franck-Condon, ont ete calculees pour C{sub 2}H{sub 2} et C{sub 2}D{sub 2} a l'aide de la methode developpee par Sharp et Rosenstock. L'accord obtenu entre les valeurs calculees et celles determinees experimentalement a partir des courbes de rendement de photoionisation est generalement bon. Nous avons ensuite etendu la methode de calcul precedente au cas ou la transition electronique a lieu avec variation de structure geometrique de la molecule (en particulier changement de symetrie). Les facteurs de Franck- Condon ont ete determines pour NH{sub 3} (variation de symetrie) et pour H{sub 2}O (variation d'angle a l'equilibre). Le calcul montre que l'excitation des bandes de combinaison est generalement importante. (auteur)

Development of additional module to neutron-physic and thermal-hydraulic computer codes for coolant acoustical characteristics calculation

Energy Technology Data Exchange (ETDEWEB)

Proskuryakov, K.N.; Bogomazov, D.N.; Poliakov, N. [Moscow Power Engineering Institute (Technical University), Moscow (Russian Federation)

2007-07-01

The new special module to neutron-physic and thermal-hydraulic computer codes for coolant acoustical characteristics calculation is worked out. The Russian computer code Rainbow has been selected for joint use with a developed module. This code system provides the possibility of EFOCP (Eigen Frequencies of Oscillations of the Coolant Pressure) calculations in any coolant acoustical elements of primary circuits of NPP. EFOCP values have been calculated for transient and for stationary operating. The calculated results for nominal operating were compared with results of measured EFOCP. For example, this comparison was provided for the system: 'pressurizer + surge line' of a WWER-1000 reactor. The calculated result 0.58 Hz practically coincides with the result of measurement (0.6 Hz). The EFOCP variations in transients are also shown. The presented results are intended to be useful for NPP vibration-acoustical certification. There are no serious difficulties for using this module with other computer codes.

Development of additional module to neutron-physic and thermal-hydraulic computer codes for coolant acoustical characteristics calculation

International Nuclear Information System (INIS)

Proskuryakov, K.N.; Bogomazov, D.N.; Poliakov, N.

2007-01-01

The new special module to neutron-physic and thermal-hydraulic computer codes for coolant acoustical characteristics calculation is worked out. The Russian computer code Rainbow has been selected for joint use with a developed module. This code system provides the possibility of EFOCP (Eigen Frequencies of Oscillations of the Coolant Pressure) calculations in any coolant acoustical elements of primary circuits of NPP. EFOCP values have been calculated for transient and for stationary operating. The calculated results for nominal operating were compared with results of measured EFOCP. For example, this comparison was provided for the system: 'pressurizer + surge line' of a WWER-1000 reactor. The calculated result 0.58 Hz practically coincides with the result of measurement (0.6 Hz). The EFOCP variations in transients are also shown. The presented results are intended to be useful for NPP vibration-acoustical certification. There are no serious difficulties for using this module with other computer codes