WorldWideScience

Sample records for effective potential calculation

  1. Status of effective potential calculations

    CERN Document Server

    Quiros, M.

    1995-01-01

    We review various effective potential methods which have been useful to compute the Higgs mass spectrum and couplings of the minimal supersymmetric standard model. We compare results where all-loop next-to-leading-log corrections are resummed by the renormalization group, with those where just the leading-log corrections are kept. Pole masses are obtained from running masses by addition of convenient self-energy diagrams. Approximate analytical expressions are worked out, providing an excellent approximation to the numerical results which include all next-to-leading-log terms. An appropriate treatment of squark decoupling allows to consider large values of the stop and/or sbottom mixing parameters and thus fix a reliable upper bound on the mass of the lightest CP-even Higgs boson mass.

  2. Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

    International Nuclear Information System (INIS)

    Wadt, W.R.; Hay, P.J.

    1985-01-01

    A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all-electron numerical Hartree--Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the relativistic Hartree--Fock atomic wave functions of Cowan which incorporate the Darwin and mass--velocity terms. Energy-optimized valence basis sets of (3s3p) primitive Gaussians are presented for use with the ECP's. Comparisons between all-electron and valence-electron ECP calculations are presented for NaF, NaCl, Cl 2 , Cl 2 - , Br 2 , Br 2 - , and Xe 2 + . The results show that the average errors introduced by the ECP's are generally only a few percent

  3. Calculating potential of mean force between like-charged nanoparticles: A comprehensive study on salt effects

    International Nuclear Information System (INIS)

    Wu, Yuan-Yan; Wang, Feng-Hua; Tan, Zhi-Jie

    2013-01-01

    Ions are critical to the structure and stability of polyelectrolytes such as nucleic acids. In this work, we systematically calculated the potentials of mean force between two like-charged nanoparticles in salt solutions by Monte Carlo simulations. The pseudo-spring method is employed to calculate the potential of mean force and compared systematically with the inversed-Boltzmann method. An effective attraction is predicted between two like-charged nanoparticles in divalent/trivalent salt solution and such attraction becomes weakened at very high salt concentration. Our analysis reveals that for the system, the configuration of ion-bridging nanoparticles is responsible for the attraction, and the invasion of anions into the inter-nanoparticles region at high salt concentration would induce attraction weakening rather than the charge inversion effect. The present method would be useful for calculating effective interactions during nucleic acid folding.

  4. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass--velocity and Darwin relativistic effects into the potential. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All-electron and valence-electron atomic excitation energies are also compared for the low-lying states of Sc--Hg, and the valence-electron calculations are found to reproduce the all-electron excitation energies (typically within a few tenths of an eV)

  5. Iterative optimized effective potential and exact exchange calculations at finite temperature

    International Nuclear Information System (INIS)

    Mattsson, Ann Elisabet; Modine, Normand Arthur; Muller, Richard Partain; Desjarlais, Michael Paul; Lippert, Ross A.; Sears, Mark P.; Wright, Alan Francis

    2006-01-01

    We report the implementation of an iterative scheme for calculating the Optimized Effective Potential (OEP). Given an energy functional that depends explicitly on the Kohn-Sham wave functions, and therefore, implicitly on the local effective potential appearing in the Kohn-Sham equations, a gradient-based minimization is used to find the potential that minimizes the energy. Previous work has shown how to find the gradient of such an energy with respect to the effective potential in the zero-temperature limit. We discuss a density-matrix-based derivation of the gradient that generalizes the previous results to the finite temperature regime, and we describe important optimizations used in our implementation. We have applied our OEP approach to the Hartree-Fock energy expression to perform Exact Exchange (EXX) calculations. We report our EXX results for common semiconductors and ordered phases of hydrogen at zero and finite electronic temperatures. We also discuss issues involved in the implementation of forces within the OEP/EXX approach.

  6. Substituent effect on redox potential of nitrido technetium complexes with Schiff base ligand. Theoretical calculations

    International Nuclear Information System (INIS)

    Takayama, T.; Sekine, T.; Kudo, H.

    2003-01-01

    Theoretical calculations based on the density functional theory (DFT) were performed to understand the effect of substituents on the molecular and electronic structures of technetium nitrido complexes with salen type Schiff base ligands. Optimized structures of these complexes are square pyramidal. The electron density on a Tc atom of the complex with electron withdrawing substituents is lower than that of the complex with electron donating substituents. The HOMO energy is lower in the complex with electron withdrawing substituents than that in the complex with electron donating substituents. The charge on Tc atoms is a good measure that reflects the redox potential of [TcN(L)] complex. (author)

  7. Calculation of the Huang-Rhys parameter in spherical quantum dots: the optical deformation potential effect

    International Nuclear Information System (INIS)

    Hamma, M; Miranda, R P; Vasilevskiy, M I; Zorkani, I

    2007-01-01

    An accurate calculation of the exciton-phonon interaction matrix elements and Huang-Rhys parameter for nearly spherical nanocrystals (NCs) of polar semiconductor materials is presented. The theoretical approach is based on a continuum lattice dynamics model and the effective mass approximation for electronic states in the NCs. A strong confinement regime is considered for both excitons and optical phonons, taking into account both the Froehlich-type and optical deformation potential (ODP) mechanisms of the exciton-phonon interaction. The effects of exchange electron-hole interaction and possible hexagonal crystal structure of the underlying material are also taken into account. The theory is applied to CdSe and InP quantum dots. It is shown that the ODP mechanism, almost unimportant for CdSe, dominates the exciton-phonon coupling in small InP dots. The effect of the non-diagonal interaction, not included in the Huang-Rhys parameter, is briefly discussed

  8. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the innermost core electron for third-row (K--Au), fourth-row (Rb--Ag), and fifth-row (Cs--Au) atoms. The outermost core orbitals: corresponding to the ns 2 np 6 configuration for the three rows here: are not replaced by the ECP but are treated on an equal footing with the nd, (n+1)s and (n+1)p valence orbitals. These ECP's have been derived for use in molecular calculations where these outer core orbitals need to be treated explicitly rather than to be replaced by an ECP. The ECP's for the forth and fifth rows also incorporate the mass--velocity and Darwin relativistic effects into the potentials. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3s, 3p, 3d, 4s, 4p), (4s, 4p, 4d, 5s, 5p), and (5s, 5p, 5d, 6s, 6p) ortibals of the three respective rows

  9. Density-density functionals and effective potentials in many-body electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, Fernando A.; Kent, Paul R.

    2008-01-01

    We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

  10. Superfield approach to calculation of effective potential in supersymmetric field theories

    International Nuclear Information System (INIS)

    Bukhbinder, I.L.; Kuzenko, S.M.; Yarevskaya, Zh.V.

    1993-01-01

    Superfield method of computing effective potential in supersymmetric field theories is suggested. The one-loop effective potential of the Wess-Zumino model is found. The prescription for obtaining multi-loop corrections is described

  11. Calculation of Rydberg interaction potentials

    DEFF Research Database (Denmark)

    Weber, Sebastian; Tresp, Christoph; Menke, Henri

    2017-01-01

    for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...... to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source....

  12. DWBA (d,N) Calculations Including Dirac Phenomenological Potentials and an Exact Treatment of Finite-range Effects

    Science.gov (United States)

    Hawk, Eric

    2005-04-01

    An algorithm for the inclusion of both Dirac phenomenological potentials and an exact treatment of finite-range effects within the DWBA is presented. The numerical implementation of this algorithm is used to calculate low-energy deuteron stripping cross sections, analyzing powers, and polarizations. These calculations are compared with experimental data where available. The impact of using several commonly employed nuclear potentials (Reid soft-core, Bonn, Argonne v18) for the internal deuteron wave function is also examined.

  13. Two-loop calculation of the effective potential for the Wess-Zumino model

    International Nuclear Information System (INIS)

    Fogleman, G.; Starkmann, G.D.; Viswanathan, K.S.; Simon Fraser Univ., Burnaby, British Columbia

    1983-01-01

    The effective potential for the supersymmetric Wess-Zumino model is computed off-shell to two loops. A renormalization procedure which preserves positivity of the kinetic terms in the effective action is implemented. Supersymmetry is not broken to this order. (orig.)

  14. Calculation of Rydberg interaction potentials

    International Nuclear Information System (INIS)

    Weber, Sebastian; Büchler, Hans Peter; Tresp, Christoph; Urvoy, Alban; Hofferberth, Sebastian; Menke, Henri; Firstenberg, Ofer

    2017-01-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence can be fine-tuned with great flexibility by choosing appropriate Rydberg states and applying external electric and magnetic fields. More and more experiments are probing this interaction at short atomic distances or with such high precision that perturbative calculations as well as restrictions to the leading dipole–dipole interaction term are no longer sufficient. In this tutorial, we review all relevant aspects of the full calculation of Rydberg interaction potentials. We discuss the derivation of the interaction Hamiltonian from the electrostatic multipole expansion, numerical and analytical methods for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up to higher multipole orders on a desktop computer. Finally, we present example calculations showing the relevance of the full interaction calculation to current experiments. Our software for calculating Rydberg potentials including all features discussed in this tutorial is available as open source. (tutorial)

  15. Effects of neglecting carrier tunneling on electrostatic potential in calculating direct tunneling gate current in deep submicron MOSFETs

    OpenAIRE

    Hakim, MMA; Haque, A

    2002-01-01

    We investigate the validity of the assumption of neglecting carrier tunneling effects on self-consistent electrostatic potential in calculating direct tunneling gate current in deep submicron MOSFETs. Comparison between simulated and experimental results shows that for accurate modeling of direct tunneling current, tunneling effects on potential profile need to be considered. The relative error in gate current due to neglecting carrier tunneling is higher at higher gate voltages and increases...

  16. Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)

    2015-12-31

    We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.

  17. Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations

    DEFF Research Database (Denmark)

    Schwabe, Tobias; Olsen, Magnus; Sneskov, Kristian

    2011-01-01

    The polarizable embedding (PE) approach, which combines quantum mechanics (QM) and molecular mechanics (MM), is applied to predict solvatochromic effects on excitation energies of several representative molecules in aqueous, methanol, acetonitrile, and carbon tetrachloride solutions. Good agreement...

  18. Efficient methods for including quantum effects in Monte Carlo calculations of large systems: extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions.

    Science.gov (United States)

    Mielke, Steven L; Dinpajooh, Mohammadhasan; Siepmann, J Ilja; Truhlar, Donald G

    2013-01-07

    We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields exact quantal partition functions and ensemble averages for a harmonic potential and approximate quantal ones for general potentials, and we discuss the implementation of the new procedure in two Monte Carlo simulation codes, one that uses uncorrelated samples to calculate absolute free energies, and another that employs Metropolis sampling to calculate relative free energies. The results of the new DPPI method are compared to those from accurate path integral calculations as well as to results of two other effective classical potential schemes for the case of an isolated water molecule. In addition to the partition function, we consider the heat capacity and expectation values of the energy, the potential energy, the bond angle, and the OH distance. We also consider coordinate distributions. The DPPI scheme performs best among the three effective potential schemes considered and achieves very good accuracy for all of the properties considered. A key advantage of the effective potential schemes is that they display much lower statistical sampling variances than those for accurate path integral calculations. The method presented here shows great promise for including quantum effects in calculations on large systems.

  19. Towards a spectroscopically accurate set of potentials for heavy hydride laser cooling candidates: Effective core potential calculations of BaH

    Energy Technology Data Exchange (ETDEWEB)

    Moore, Keith; McLaughlin, Brendan M.; Lane, Ian C., E-mail: i.lane@qub.ac.uk [School of Chemistry and Chemical Engineering, Queen’s University Belfast, Stranmillis Road, Belfast BT9 5AG (United Kingdom)

    2016-04-14

    BaH (and its isotopomers) is an attractive molecular candidate for laser cooling to ultracold temperatures and a potential precursor for the production of ultracold gases of hydrogen and deuterium. The theoretical challenge is to simulate the laser cooling cycle as reliably as possible and this paper addresses the generation of a highly accurate ab initio {sup 2}Σ{sup +} potential for such studies. The performance of various basis sets within the multi-reference configuration-interaction (MRCI) approximation with the Davidson correction is tested and taken to the Complete Basis Set (CBS) limit. It is shown that the calculated molecular constants using a 46 electron effective core-potential and even-tempered augmented polarized core-valence basis sets (aug-pCVnZ-PP, n = 4 and 5) but only including three active electrons in the MRCI calculation are in excellent agreement with the available experimental values. The predicted dissociation energy D{sub e} for the X{sup 2}Σ{sup +} state (extrapolated to the CBS limit) is 16 895.12 cm{sup −1} (2.094 eV), which agrees within 0.1% of a revised experimental value of <16 910.6 cm{sup −1}, while the calculated r{sub e} is within 0.03 pm of the experimental result.

  20. Calculation of Rydberg interaction potentials

    DEFF Research Database (Denmark)

    Weber, Sebastian; Tresp, Christoph; Menke, Henri

    2017-01-01

    The strong interaction between individual Rydberg atoms provides a powerful tool exploited in an ever-growing range of applications in quantum information science, quantum simulation and ultracold chemistry. One hallmark of the Rydberg interaction is that both its strength and angular dependence...... for calculating the required electric multipole moments and the inclusion of electromagnetic fields with arbitrary direction. We focus specifically on symmetry arguments and selection rules, which greatly reduce the size of the Hamiltonian matrix, enabling the direct diagonalization of the Hamiltonian up...

  1. Results of recent calculations using realistic potentials

    International Nuclear Information System (INIS)

    Friar, J.L.

    1987-01-01

    Results of recent calculations for the triton using realistic potentials with strong tensor forces are reviewed, with an emphasis on progress made using the many different calculational schemes. Several test problems are suggested. 49 refs., 5 figs

  2. Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

    Science.gov (United States)

    Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

    2018-07-01

    Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

  3. Semi-analytic calculation of the gravitational wave signal from the electroweak phase transition for general quartic scalar effective potentials

    International Nuclear Information System (INIS)

    Kehayias, John; Profumo, Stefano

    2010-01-01

    Upcoming gravitational wave (GW) detectors might detect a stochastic background of GWs potentially arising from many possible sources, including bubble collisions from a strongly first-order electroweak phase transition. We investigate whether it is possible to connect, via a semi-analytical approximation to the tunneling rate of scalar fields with quartic potentials, the GW signal through detonations with the parameters entering the potential that drives the electroweak phase transition. To this end, we consider a finite temperature effective potential similar in form to the Higgs potential in the Standard Model (SM). In the context of a semi-analytic approximation to the three dimensional Euclidean action, we derive a general approximate form for the tunneling temperature and the relevant GW parameters. We explore the GW signal across the parameter space describing the potential which drives the phase transition. We comment on the potential detectability of a GW signal with future experiments, and physical relevance of the associated potential parameters in the context of theories which have effective potentials similar in form to that of the SM. In particular we consider singlet, triplet, higher dimensional operators, and top-flavor extensions to the Higgs sector of the SM. We find that the addition of a temperature independent cubic term in the potential, arising from a gauge singlet for instance, can greatly enhance the GW power. The other parameters have milder, but potentially noticeable, effects

  4. The superfield method for the calculation of effective potentials applied to chiral superfields: Wess-Zumino and O'Raifeartaigh models

    International Nuclear Information System (INIS)

    Santos, R.P. dos.

    1986-12-01

    The superfield method is applied to the effective potential calculation in supersymmetric models. The Weinberg and Jackiw methods are discussed in the context of supersymmetric field theories, highlighting the greater simplicity obtained when the Feynman super diagrams are used. The chiral superfield propagators are derived and their relations with components field are commented. (L.C.J.A.)

  5. Calculation of multidimensional potential energy surfaces for even-even transuranium nuclei: systematic investigation of the triaxiality effect on the fission barrier

    Science.gov (United States)

    Chai, Qing-Zhen; Zhao, Wei-Juan; Liu, Min-Liang; Wang, Hua-Lei

    2018-05-01

    Static fission barriers for 95 even-even transuranium nuclei with charge number Z = 94–118 have been systematically investigated by means of pairing self-consistent Woods-Saxon-Strutinsky calculations using the potential energy surface approach in multidimensional (β 2, γ, β 4) deformation space. Taking the heavier 252Cf nucleus (with the available fission barrier from experiment) as an example, the formation of the fission barrier and the influence of macroscopic, shell and pairing correction energies on it are analyzed. The results of the present calculated β 2 values and barrier heights are compared with previous calculations and available experiments. The role of triaxiality in the region of the first saddle is discussed. It is found that the second fission barrier is also considerably affected by the triaxial deformation degree of freedom in some nuclei (e.g., the Z=112–118 isotopes). Based on the potential energy curves, general trends of the evolution of the fission barrier heights and widths as a function of the nucleon numbers are investigated. In addition, the effects of Woods-Saxon potential parameter modifications (e.g., the strength of the spin-orbit coupling and the nuclear surface diffuseness) on the fission barrier are briefly discussed. Supported by National Natural Science Foundation of China (11675148, 11505157), the Project of Youth Backbone Teachers of Colleges and Universities of Henan Province (2017GGJS008), the Foundation and Advanced Technology Research Program of Henan Province (162300410222), the Outstanding Young Talent Research Fund of Zhengzhou University (1521317002) and the Physics Research and Development Program of Zhengzhou University (32410017)

  6. Invert Effective Thermal Conductivity Calculation

    International Nuclear Information System (INIS)

    M.J. Anderson; H.M. Wade; T.L. Mitchell

    2000-01-01

    The objective of this calculation is to evaluate the temperature-dependent effective thermal conductivities of a repository-emplaced invert steel set and surrounding ballast material. The scope of this calculation analyzes a ballast-material thermal conductivity range of 0.10 to 0.70 W/m · K, a transverse beam spacing range of 0.75 to 1.50 meters, and beam compositions of A 516 carbon steel and plain carbon steel. Results from this calculation are intended to support calculations that identify waste package and repository thermal characteristics for Site Recommendation (SR). This calculation was developed by Waste Package Department (WPD) under Office of Civilian Radioactive Waste Management (OCRWM) procedure AP-3.12Q, Revision 1, ICN 0, Calculations

  7. The Sendai triton calculation with three-nucleon potentials

    International Nuclear Information System (INIS)

    Sasakawa, T.

    1986-01-01

    Where can we see the effects of quarks remains a fundamental question in nuclear theory physics. A bold approach is to try to reproduce physical quantities theoretically by utilizing a quark picture with imagination. A conservative but safer approach may be to study the triton as thoroughly as possible using realistic two- and three-nucleon potentials. We are taking the latter approach. In fact, our calculation of the EMC effect, which was one thought to be a realization of the quark-gluon picture of nuclei, suggests that we might not have to make recourse to this picture. The calculation was done for 3 He, while experimental data for 4 He are shown. We hope that an experiment for 3 He is done soon, to check whether our conservative approach actually works for the EMC effect. (orig./WL)

  8. Calculations of the electrostatic potential adjacent to model phospholipid bilayers.

    Science.gov (United States)

    Peitzsch, R M; Eisenberg, M; Sharp, K A; McLaughlin, S

    1995-03-01

    We used the nonlinear Poisson-Boltzmann equation to calculate electrostatic potentials in the aqueous phase adjacent to model phospholipid bilayers containing mixtures of zwitterionic lipids (phosphatidylcholine) and acidic lipids (phosphatidylserine or phosphatidylglycerol). The aqueous phase (relative permittivity, epsilon r = 80) contains 0.1 M monovalent salt. When the bilayers contain equipotential surfaces are discrete domes centered over the negatively charged lipids and are approximately twice the value calculated using Debye-Hückel theory. When the bilayers contain > 25% acidic lipid, the -25 mV equipotential profiles are essentially flat and agree well with the values calculated using Gouy-Chapman theory. When the bilayers contain 100% acidic lipid, all of the equipotential surfaces are flat and agree with Gouy-Chapman predictions (including the -100 mV surface, which is located only 1 A from the outermost atoms). Even our model bilayers are not simple systems: the charge on each lipid is distributed over several atoms, these partial charges are non-coplanar, there is a 2 A ion-exclusion region (epsilon r = 80) adjacent to the polar headgroups, and the molecular surface is rough. We investigated the effect of these four factors using smooth (or bumpy) epsilon r = 2 slabs with embedded point charges: these factors had only minor effects on the potential in the aqueous phase.

  9. Calculation of molecular free energies in classical potentials

    International Nuclear Information System (INIS)

    Farhi, Asaf; Singh, Bipin

    2016-01-01

    Free energies of molecules can be calculated by quantum chemistry computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic dynamics. We present a novel, accurate and complete calculation of molecular free energies in standard classical potentials. In this method we transform the molecule by relaxing potential terms which depend on the coordinates of a group of atoms in that molecule and calculate the free energy difference associated with the transformation. Then, since the transformed molecule can be treated as non-interacting systems, the free energy associated with these atoms is analytically or numerically calculated. This two-step calculation can be applied to calculate free energies of molecules or free energy difference between (possibly large) molecules in a general environment. We demonstrate the method in free energy calculations for methanethiol and butane molecules in vacuum and solvent. We suggest the potential application of free energy calculation of chemical reactions in classical molecular simulations. (paper)

  10. High precision electrostatic potential calculations for cylindrically symmetric lenses

    International Nuclear Information System (INIS)

    Edwards, David Jr.

    2007-01-01

    A method is developed for a potential calculation within cylindrically symmetric electrostatic lenses using mesh relaxation techniques, and it is capable of considerably higher accuracies than currently available. The method involves (i) creating very high order algorithms (orders of 6, 8, and 10) for determining the potentials at points in the net using surrounding point values, (ii) eliminating the effect of the large errors caused by singular points, and (iii) reducing gradients in the high gradient regions of the geometry, thereby allowing the algorithms used in these regions to achieve greater precisions--(ii) and (iii) achieved by the use of telescopic multiregions. In addition, an algorithm for points one unit from a metal surface is developed, allowing general mesh point algorithms to be used in these situations, thereby taking advantage of the enhanced precision of the latter. A maximum error function dependent on a sixth order gradient of the potential is defined. With this the single point algorithmic errors are able to be viewed over the entire net. Finally, it is demonstrated that by utilizing the above concepts and procedures, the potential of a point in a reasonably high gradient region of a test geometry can realize a precision of less than 10 -10

  11. Effective action calculation in lattice QCD

    International Nuclear Information System (INIS)

    Hoek, J.

    1983-01-01

    A method (called the effective action method) devised to make analytic calculations in Quantum Chromodynamics in the region of strong coupling is presented. First, the author deals with developing the calculation of a strong coupling expansion of the generating functional for gauge systems on a lattice with arbitrary sources. An accompanying manual describes the implementation of this calculation on a computer. The next step consists of substituting the expressions for the one-link free energies for a specific gauge group in the result of the previous calculation. This process of substitution, together with the replacement of the sources by a bilinear combination of fermion fields, is described for the group SU(3). More details on the implementation of the substitution scheme on a computer can be found in the accompanying manual. From the effective action thus obtained in terms of meson fields and baryon fields the Green functions of the theory can be derived. As an illustrative application the effective potential determining the vacuum expectation value of the meson field is calculated. (Auth.)

  12. The effective nuclear potential

    International Nuclear Information System (INIS)

    Skyrme, T.H.R.

    1994-01-01

    An empirical analyses is made of the mean effective internucleon potential required in the shell-model description of nuclei, allowing for the presence of many-body effects as suggested by current theory. A consistent description is found in which the effective two-body interaction acts almost entirely in even states, and the many-body effects are simulated by a repulsive three-body contact interaction. The strength of the two-body interaction is consistent with that expressed by the free scattering matrix of the two-nucleon system, and that of the three-body interaction with the 'rearrangement energy' calculated in the many-body theory. (author). 21 refs, 2 figs, 7 tabs

  13. Microscopic nuclear structure calculations with modern meson-exchange potentials

    International Nuclear Information System (INIS)

    Hjort-Jensen, M.; Osnes, E.; Muether, H.; Schmid, K.W.; Kuo, T.T.S.

    1990-07-01

    The report presents the results of microscopic nuclear shell-model calculations using three different nucleon-nucleon potentials. These are the phenomenological Reid-Soft-Core potential and the meson-exchange potentials of the Paris and the Bonn groups. It is found that the Bonn potential yields sd-shell matrix elements which are more attractive than those obtained with the Reid or the Paris potentials. The harmonic-oscillator matrix elements of the Bonn potential are also in better agreement with the empirically derived matrix elements of Wildenthal. The implications are discussed. 27 refs., 4 figs., 1 tab

  14. Chemical potential calculations in dense liquids using metadynamics

    Science.gov (United States)

    Perego, C.; Giberti, F.; Parrinello, M.

    2016-10-01

    The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.

  15. Calculation of real optical model potential for heavy ions in the framework of the folding model

    International Nuclear Information System (INIS)

    Goncharov, S.A.; Timofeyuk, N.K.; Kazacha, G.S.

    1987-01-01

    The code for calculation of a real optical model potential in the framework of the folding model is realized. The program of numerical Fourier-Bessel transformation based on Filon's integration rule is used. The accuracy of numerical calculations is ∼ 10 -4 for a distance interval up to a bout (2.5-3) times the size of nuclei. The potentials are calculated for interactions of 3,4 He with nuclei from 9 Be to 27 Al with different effective NN-interactions and densities obtained from electron scattering data. Calculated potentials are similar to phenomenological potentials in Woods-Saxon form. With calculated potentials the available elastic scattering data for the considered nuclei in the energy interval 18-56 MeV are analysed. The needed renormalizations for folding potentials are < or approx. 20%

  16. Calculating properties with the coherent-potential approximation

    International Nuclear Information System (INIS)

    Faulkner, J.S.; Stocks, G.M.

    1980-01-01

    It is demonstrated that the expression that has hitherto been used for calculating the Bloch spectral-density function A/sup B/(E,k) in the Korringa-Kohn-Rostoker coherent-potential-approximation theory of alloys leads to manifestly unphysical results. No manipulation of the expression can eliminate this behavior. We develop an averaged Green's-function formulation and from it derive a new expression for A/sup B/(E,k) which does not contain unphysical features. The earlier expression for A/sup B/(E,k) was suggested as plausible on the basis that it is a spectral decomposition of the Lloyd formula. Expressions for many other properties of alloys have been obtained by manipulations of the Lloyd formula, and it is now clear that all such expressions must be considered suspect. It is shown by numerical and algebraic comparisons that some of the expressions obtained in this way are equivalent to the ones obtained from a Green's function, while others are not. In addition to studying these questions, the averaged Green's-function formulation developed in this paper is shown to furnish an interesting new way to approach many problems in alloy theory. The method is described in such a way that the aspects of the formulation that arise from the single-site approximation can be distinguished from those that depend on a specific choice for the effective scatterer

  17. Off disk-center potential field calculations using vector magnetograms

    Science.gov (United States)

    Venkatakrishnan, P.; Gary, G. Allen

    1989-01-01

    A potential field calculation for off disk-center vector magnetograms that uses all the three components of the measured field is investigated. There is neither any need for interpolation of grid points between the image plane and the heliographic plane nor for an extension or a truncation to a heliographic rectangle. Hence, the method provides the maximum information content from the photospheric field as well as the most consistent potential field independent of the viewing angle. The introduction of polarimetric noise produces a less tolerant extrapolation procedure than using the line-of-sight extrapolation, but the resultant standard deviation is still small enough for the practical utility of this method.

  18. Calculation of baryon chemical potential and strangeness chemical potential in resonance matter

    International Nuclear Information System (INIS)

    Fu Yuanyong; Hu Shouyang; Lu Zhongdao

    2006-01-01

    Based on the high energy heavy-ion collisions statistical model, the baryon chemical potential and strangeness chemical potential are calculated for resonance matter with net baryon density and net strangeness density under given temperature. Furthermore, the relationship between net baryon density, net strangeness density and baryon chemical potential, strangeness chemical potential are analyzed. The results show that baryon chemical potential and strangeness chemical potential increase with net baryon density and net strangeness density increasing, the change of net baryon density affects baryon chemical potential and strangeness chemical potential more strongly than the change of net strangeness density. (authors)

  19. Metastable He (n=2) - Ne potential interaction calculation

    International Nuclear Information System (INIS)

    Rahal, H.

    1983-10-01

    Diabatic potential terms corresponding to He (2 1 S)-Ne and He (2 3 S)-Ne interactions are calculated. These potentials reproduce the experimental results thermal metastable atom elastic scattering on Ne target. A model which reduces the interaction to a one-electron problem is proposed: the He excited electron. Its interaction with the He + center is reproduced by a ''l'' dependent potential model with a 1/2 behaviour at short range. The electron interaction facing the Ne is described by a l-dependent pseudopotential reproducing with accuracy the electron elastic scattering on a Ne atom. The importance of the corrective term related to the Ne polarizations by the electron and the He + ion is showed in this work. In the modelling problems, the accuracy cannot be better than 0.1 MeV [fr

  20. Calculations in support of a potential definition of large release

    International Nuclear Information System (INIS)

    Hanson, A.L.; Davis, R.E.; Mubayi, V.

    1994-05-01

    The Nuclear Regulatory Commission has stated a hierarchy of safety goals with the qualitative safety goals as Level I of the hierarchy, backed up by the quantitative health objectives as Level II and the large release guideline as Level III. The large release guideline has been stated in qualitative terms as a magnitude of release of the core inventory whose frequency should not exceed 10 -6 per reactor year. However, the Commission did not provide a quantitative specification of a large release. This report describes various specifications of a large release and focuses, in particular, on an examination of releases which have a potential to lead to one prompt fatality in the mean. The basic information required to set up the calculations was derived from the simplified source terms which were obtained from approximations of the NUREG-1150 source terms. Since the calculation of consequences is affected by a large number of assumptions, a generic site with a (conservatively determined) population density and meteorology was specified. At this site, various emergency responses (including no response) were assumed based on information derived from earlier studies. For each of the emergency response assumptions, a set of calculations were performed with the simplified source terms; these included adjustments to the source terms, such as the timing of the release, the core inventory, and the release fractions of different radionuclides, to arrive at a result of one mean prompt fatality in each case. Each of the source terms, so defined, has the potential to be a candidate for a large release. The calculations show that there are many possible candidate source terms for a large release depending on the characteristics which are felt to be important

  1. Proliferation Potential of Accelerator-Driven Systems: Feasibility Calculations

    International Nuclear Information System (INIS)

    Riendeau, C.D.; Moses, D.L.; Olson, A.P.

    1998-01-01

    Accelerator-driven systems for fissile materials production have been proposed and studied since the early 1950s. Recent advances in beam power levels for small accelerators have raised the possibility that such use could be feasible for a potential proliferator. The objective of this study is to review the state of technology development for accelerator-driven spallation neutron sources and subcritical reactors. Energy and power requirements were calculated for a proton accelerator-driven neutron spallation source and subcritical reactors to produce a significant amount of fissile material--plutonium

  2. 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

  3. Effective potentials for twisted fields

    International Nuclear Information System (INIS)

    Banach, R.

    1981-01-01

    Minus the density of the effective action, evaluated at the lowest eigenfunction of the (space-time) derivative part of the second (functional) derivative of the classical action, is proposed as a generalised definition of the effective potential, applicable to twisted as well as untwisted sectors of a field theory. The proposal is corroborated by several specific calculations in the twisted sector, namely phi 4 theory (real and complex) and wrong-sign-Gordon theory, in an Einstein cylinder, where the exact integrability of the static solutions confirms the effective potential predictions. Both models exhibit a phase transition, which the effective potential locates, and the one-loop quantum shift in the critical radius is computed for the real phi 4 model, being a universal result. Topological mass generation at the classical level is pointed out, and the exactness of the classical effective potential approximation for complex phi 4 is discussed. (author)

  4. A gradient approximation for calculating Debye temperatures from pairwise interatomic potentials

    International Nuclear Information System (INIS)

    Jackson, D.P.

    1975-09-01

    A simple gradient approximation is given for calculating the effective Debye temperature of a cubic crystal from central pairwise interatomic potentials. For examples of the Morse potential applied to cubic metals the results are in generally good agreement with experiment. (author)

  5. ASYMPT - a program to calculate asymptotics of hyperspherical potential curves and adiabatic potentials

    International Nuclear Information System (INIS)

    Abrashkevich, A.G.; Puzynin, I.V.; Vinitskij, S.I.

    1997-01-01

    A FORTRAN 77 program is presented which calculates asymptotics of potential curves and adiabatic potentials with an accuracy of O(ρ -2 ) in the framework of the hyperspherical adiabatic (HSA) approach. It is shown that matrix elements of the equivalent operator corresponding to the perturbation ρ -2 have a simple form in the basis of the Coulomb parabolic functions in the body-fixed frame and can be easily computed for high values of total orbital momentum and threshold number. The second-order corrections to the adiabatic curves are obtained as the solutions of the corresponding secular equation. The asymptotic potentials obtained can be used for the calculation of the energy levels and radial wave functions of two-electron systems in the adiabatic and coupled-channel approximations of the HSA approach

  6. On the possibility of using model potentials for collision integral calculations of interest for planetary atmospheres

    International Nuclear Information System (INIS)

    Capitelli, M.; Cappelletti, D.; Colonna, G.; Gorse, C.; Laricchiuta, A.; Liuti, G.; Longo, S.; Pirani, F.

    2007-01-01

    The interaction energy in systems (atom-atom, atom-ion and atom-molecule) involving open-shell species, predicted by a phenomenological method, is used for collision integral calculations. The results are compared with those obtained by different authors by using the complete set of quantum mechanical interaction potentials arizing from the electronic configurations of separate partners. A satisfactory agreement is achieved, implying that the effect of deep potential wells, present in some of the chemical potentials, is cancelled by the effect of strong repulsive potentials

  7. Effective operators in nuclear-structure calculations

    International Nuclear Information System (INIS)

    Barrett, Bruce R

    2005-01-01

    A brief review of the history of the use of many-body perturbation theory to determine effective operators for shell-model calculations, i.e., for calculations in truncated model spaces, is given, starting with the ground-breaking work of Arima and Horie for electromagnetic moments. The problems encountered in utilizing this approach are discussed. New methods based on unitary-transformation approaches are introduced and analyzed. The old problems persist, but the new methods allow us to obtain a better insight into the nature of the physics involved in these processes

  8. Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

    Science.gov (United States)

    Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

    2018-04-01

    Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

  9. The Level of Calculation Errors in the Case of Using the Weibull Distribution for Estimating the Eolian Potential According to the Real Potential Based on Effective Measurements of the Weather Characteristics

    Directory of Open Access Journals (Sweden)

    Ioan Ion

    2011-09-01

    Full Text Available The management of an investment program in wind power generators must consider the proper evaluation of the possibilities offered by the location where the park will be disposed and will operate: the available existing electric networks, access roads, the shape of relief, climate, extreme weather phenomena, the average wind speed, etc. Among the items listed above, the most important is wind potential of the area, quantified, measured mainly by multi-annual average wind speed. Evaluation, without special measurements, can be done based on general information such as measurements obtained from meteorological stations, using Weibull distribution for wind speed. When using the weather characteristics measurement results, the evaluation is closer to real multi- annual potential.

  10. Resonance integral analytical calculation considering shadowing effect

    International Nuclear Information System (INIS)

    Monteiro, M.A.M.; Martinez, A.S.

    1990-01-01

    It is presented a method for the Resonance Integral Calculation in the fuel and moderator regions, including the shadowing effect. This effect appears due to the presence of several fuel rods in a infinite moderator region. The method is based on the approximations to the J (ξ, β) function and theirs partial derivatives in relation to β. The dependence of the Resonance Integral in the J (ξ, β) comes from the rational approximation to the neutron escape probability. The final results were obtained in a very simple and fast way, and they show the good accuracy of the method. (author)

  11. Calculation of the well depth parameter to the nuclear potential

    International Nuclear Information System (INIS)

    Kim, Y.U.; Kim, Y.J.

    1984-01-01

    Well depth parameter S or range correction factor S-1 is computed for several nuclear potentials such as square, Gaussian, exponential and Yukawa wells. A simple central force is assumed for nuclear potential between nucleons. We adopted only two parameters for potentials and attempted to clarify the fundamental nature of the nuclear forces that bind a proton and a neutron into a deuteron. Results thus obtained were used for an estimate of first order correction to simple square well model. (Author)

  12. NATIONAL EMISSION STANDARDS FOR HAZARDOUS AIR POLLUTANTS (NESHAP) SUBPART H RADIONUCLIDES POTENTIAL TO EMIT CALCULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    EARLEY JN

    2008-07-23

    This document provides an update of the status of stacks on the Hanford Site and the potential radionuclide emissions, i.e., emissions that could occur with no control devices in place. This review shows the calculations that determined whether the total effective dose equivalent (TEDE) received by the maximum public receptor as a result of potential emissions from any one of these stacks would exceed 0.1 millirem/year. Such stacks require continuous monitoring of the effluent, or other monitoring, to meet the requirements of Washington Administrative code (WAC) 246-247-035(1)(a)(ii) and WAC 246-247-075(1), -(2), and -(6). This revised update reviews the potential-to-emit (PTE) calculations of 31 stacks for Fluor Hanford, Inc. Of those 31 stacks, 11 have the potential to cause a TEDE greater than 0.1 mrem/year.

  13. NATIONAL EMISSION STANDARDS FOR HAZARDOUS AIR POLLUTANTS (NESHAP) SUBPART H; RADIONUCLIDES POTENTIAL-TO-EMIT CALCULATIONS

    International Nuclear Information System (INIS)

    EARLEY JN

    2008-01-01

    This document provides an update of the status of stacks on the Hanford Site and the potential radionuclide emissions, i.e., emissions that could occur with no control devices in place. This review shows the calculations that determined whether the total effective dose equivalent (TEDE) received by the maximum public receptor as a result of potential emissions from any one of these stacks would exceed 0.1 millirem/year. Such stacks require continuous monitoring of the effluent, or other monitoring, to meet the requirements of Washington Administrative code (WAC) 246-247-035(1)(a)(ii) and WAC 246-247-075(1), -(2), and -(6). This revised update reviews the potential-to-emit (PTE) calculations of 31 stacks for Fluor Hanford, Inc. Of those 31 stacks, 11 have the potential to cause a TEDE greater than 0.1 mrem/year

  14. Calculations of nucleus-nucleus microscopic optical potentials at intermediate energies

    International Nuclear Information System (INIS)

    Hanna, K.M.; Kuhtina, I.N.; Lukyanov, K.V.; Lukyanov, V.K.; Zemlyanaya, E.V.; Slowinski, B.

    2006-01-01

    Three types of microscopic nucleus-nucleus optical potentials are constructed using three patterns for their real and imaginary parts. Two of these patterns are the real V H and imaginary W H parts of the potential which reproduces the high-energy amplitude of scattering in the microscopic Glauber-Sitenko theory. Another template VDF is calculated within the standard double-folding model with the exchange term included. For either of the three tested potentials, the contribution of real and imaginary patterns is adjusted by introducing two fitted factors. Correspondingly, using numerical code ECIS, the elastic differential cross-sections were fitted to the experimental data on scattering of the 16,17 O heavy-ions at about hundred Mev/nucleon on various target-nuclei. The relativization effect is also included. The tables of the obtained factors which renormalize the strengths of the real and (or) imaginary parts of the calculated microscopic potentials are given

  15. Cyanogen Azide. Ionization Potentials and Ab Initio SCF MO Calculation

    DEFF Research Database (Denmark)

    Bak, Börge; Jansen, Peter; Stafast, Herbert

    1975-01-01

    The Ne(I) and He(I) photoelectron(PE) spectra of cyanogen azide, NCN3, have been recorded at high resolution. Their interpretation is achieved by comparison with the PE spectrum of HN3 and an ab initio LCGO SCF MO calculation. Deviations from Koopmans' theorem of quite different magnitudes...

  16. Variationally-optimized muffin-tin potentials for band calculations

    International Nuclear Information System (INIS)

    Pant, M.M.

    1979-09-01

    A method is suggested to determine the best local periodic crystal potential V(r) by minimizing the Hartree-Fock expectation value of the energy. The explicit form of the integral equation for the local exchange potential is obtained for the special case of the Muffin-tin aproximation. (author)

  17. Dysfunctional methods and the effective potential

    International Nuclear Information System (INIS)

    Dannenberg, A.; California Univ., Berkeley

    1988-01-01

    The effective potential is a useful and much-studied object. It is known to be both real and convex, but a perturbative calculation often gives a complex and nonconvex result. In this letter we address the apparent conflict between perturbation theory and the convexity of the effective potential. (orig.)

  18. Effective potential for non-convex potentials

    International Nuclear Information System (INIS)

    Fujimoto, Y.; O'Raifeartaigh, L.; Parravicini, G.

    1983-01-01

    It is shown that the well-known relationship between the effective potential GAMMA and the vacuum graphs μ of scalar QFT follows directly from the translational invariance of the measure, and that it holds for all values of the fields phi if, and only if, the classical potential is convex. In the non-convex case μ appears to become complex for some values of phi, but it is shown that the complexity is only apparent and is due to the failure of the loop expansion. The effective potential actually remains real and well-defined for all phi, and reduces to μ in the neighbourhood of the classical minima. A number of examples are considered, notably potentials which are spontaneously broken. In particular the mechanism by which a spontaneous breakdown may be generated by radiative corrections is re-investigated and some new insights obtained. Finally, it is shown that the renormalization group equations for the parameters may be obtained by inspection from the effective potential, and among the examples considered are SU(n) fields and supermultiplets. In particular, it is shown that for supermultiplets the effective potential is not only real but positive. (orig.)

  19. Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures

    Energy Technology Data Exchange (ETDEWEB)

    Cochrane, T. T., E-mail: agteca@hotmail.com [AGTECA S.A., 230 Oceanbeach Road, Mount Maunganui, Tauranga 3116 (New Zealand); Cochrane, T. A., E-mail: tom.cochrane@canterbury.ac.nz [Department of Civil and Natural Resources Engineering, University of Canterbury, Private Bag 4800, Christchurch 8140 (New Zealand)

    2016-01-15

    } using recorded relative density data at 20 °C. They were subsequently used to estimate N{sub f} values at temperatures up to and excess of body temperatures. Those values, together with t values at temperatures up to and in excess of body temperatures recorded in the literature, were substituted in the authors’ equation for the provisional calculation of osmotic potentials. The calculations indicated that solution temperatures and solute concentrations have a marked effect on osmotic potentials. Conclusions: Following work to measure the relative densities of aqueous solutions for the calculation of N{sub f} values and the determination of definitive t values up to and beyond bodily temperatures, the authors’ equation would enable the accurate estimations of the osmotic potentials of wide concentrations of aqueous solutions of inorganic and organic solutes over the temperature range. The study illustrates that not only solute concentrations but also temperatures have a marked effect on osmotic potentials, an observation of medical and biological significance.

  20. Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures

    International Nuclear Information System (INIS)

    Cochrane, T. T.; Cochrane, T. A.

    2016-01-01

    relative density data at 20 °C. They were subsequently used to estimate N f values at temperatures up to and excess of body temperatures. Those values, together with t values at temperatures up to and in excess of body temperatures recorded in the literature, were substituted in the authors’ equation for the provisional calculation of osmotic potentials. The calculations indicated that solution temperatures and solute concentrations have a marked effect on osmotic potentials. Conclusions: Following work to measure the relative densities of aqueous solutions for the calculation of N f values and the determination of definitive t values up to and beyond bodily temperatures, the authors’ equation would enable the accurate estimations of the osmotic potentials of wide concentrations of aqueous solutions of inorganic and organic solutes over the temperature range. The study illustrates that not only solute concentrations but also temperatures have a marked effect on osmotic potentials, an observation of medical and biological significance

  1. Potentials for calculating both parity states in p-shell nuclei

    International Nuclear Information System (INIS)

    Resler, D.A.

    1989-01-01

    A Hamiltonian employing a ''physical'' central two-body potential has been used for simultaneous calculation of both normal and non-normal parity states of p-shell nuclei. Normal parity states have been calculated in a full 0/h bar/ω space and non-normal parity states in a full 1/h bar/ω space with the effects of spurious center-of-mass states completely removed. No explicit core is used in any of the shell model calculations. Results are compared with experimental data and previous shell model calculations for the following nuclei: 4 He, /sup 5,6,7,8/Li, 8 Be, /sup 13,14/C, and 13 N. 34 refs., 9 figs., 3 tabs

  2. Calculating Debye potentials from data on I or H

    International Nuclear Information System (INIS)

    Torrence, R.J.

    1982-01-01

    Using the formalism of Cohen and Kegeles equations are obtained for arbitrary spin radiation field Debye potentials in Reissner-Nordstrom geometries, and a formal series solution is presented. For the case of integer spin the series is modified to what appears to be am more natural form. In the particular case of vanishing spin it is shown that in some important cases the modified series converges to a solution of the Debye potential equation, which is the scalar wave equation, and is simply related to characteristic initial data given on either H or I. (author)

  3. Standard hydrogen electrode and potential of zero charge in density functional calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Björketun, Mårten; Skúlason, Egill

    2011-01-01

    standard hydrogen electrode potential (ASHEP) from the calculated work function. Although conceptually correct, this procedure introduces two sources of errors: (i) the experimental estimate of the ASHEP varies from 4.28 to 4.85 V and, as has been previously shown and is reconfirmed here, (ii...... possess in order for its computed ASHEP to closely match the experimental benchmark. We capture and quantify these three effects by calculating trends in the ASHEP and PZC on eight close-packed transition metals, considering the four most simple and representative water models. Finally, it is also...

  4. Inelastic plasmon and inter-band electron-scattering potentials for Si from dielectric matrix calculations

    International Nuclear Information System (INIS)

    Josefsson, T.W.; Smith, A.E.

    1994-01-01

    Inelastic scattering of electrons in a crystalline environment may be represented by a complex non-hermitian potential. Completed generalised expressions for this inelastic electron scattering potential matrix, including virtual inelastic scattering, are derived for outer-shell electron and plasmon excitations. The relationship between these expressions and the general anisotropic dielectric response matrix of the solid is discussed. These generalised expressions necessarily include the off-diagonal terms representing effects due to departure from translational invariance in the interaction. Results are presented for the diagonal back structure dependent inelastic and virtual inelastic scattering potentials for Si, from a calculation of the inverse dielectric matrix in the random phase approximation. Good agreement is found with experiment as a function of incident energies from 10 eV to 100 keV. Anisotropy effects and hence the interaction de localisation represented by the off-diagonal scattering potential terms, are found to be significant below 1 keV. 38 refs., 2 figs

  5. Effective hamiltonian calculations using incomplete model spaces

    International Nuclear Information System (INIS)

    Koch, S.; Mukherjee, D.

    1987-01-01

    It appears that the danger of encountering ''intruder states'' is substantially reduced if an effective hamiltonian formalism is developed for incomplete model spaces (IMS). In a Fock-space approach, the proof a ''connected diagram theorem'' is fairly straightforward with exponential-type of ansatze for the wave-operator W, provided the normalization chosen for W is separable. Operationally, one just needs a suitable categorization of the Fock-space operators into ''diagonal'' and ''non-diagonal'' parts that is generalization of the corresponding procedure for the complete model space. The formalism is applied to prototypical 2-electron systems. The calculations have been performed on the Cyber 205 super-computer. The authors paid special attention to an efficient vectorization for the construction and solution of the resulting coupled non-linear equations

  6. Calculations supporting evaluation of potential environmental standards for Yucca Mountain

    International Nuclear Information System (INIS)

    Duguid, J.O.; Andrews, R.W.; Brandstetter, E.; Dale, T.F.; Reeves, M.

    1994-04-01

    The Energy Policy Act of 1992, Section 801 (US Congress, 1992) provides for the US Environmental Protection Agency (EPA) to contract the National Academy of Sciences (NAS) to conduct a study and provide findings and recommendations on reasonable standards for the disposal of high-level wastes at the Yucca Mountain site. The NAS study is to provide findings and recommendations which include, among other things, whether a health-based standard based on dose to individual members of the public from releases to the accessible environment will provide a reasonable standard for the protection of the health and safety of the public. The EPA, based upon and consistent with the findings and recommendations of the NAS, is required to promulgate standards for protection of the public from releases from radioactive materials stored or disposed of in a repository at the Yucca Mountain site. This document presents a number of different ''simple'' analyses of undisturbed repository performance that are intended to provide input to those responsible for setting appropriate environmental standards for a potential repository at the Yucca Mountain site in Nevada. Each of the processes included in the analyses has been simplified to capture the primary significance of that process in containing or isolating the waste from the biosphere. In these simplified analyses, the complex waste package interactions were approximated by a simple waste package ''failure'' distribution which is defined by the initiation and rate of waste package ''failures''. Similarly, releases from the waste package and the engineered barrier system are controlled by the very near field environment and the presence and rate of advective and diffusive release processes. Release was approximated by either a simple alteration-controlled release for the high solubility radionuclides and either a diffusive or advective-controlled release for the solubility-limited radionuclides

  7. Piezoelectric constants for ZnO calculated using classical polarizable core-shell potentials

    International Nuclear Information System (INIS)

    Dai Shuangxing; Dunn, Martin L; Park, Harold S

    2010-01-01

    We demonstrate the feasibility of using classical atomistic simulations, i.e. molecular dynamics and molecular statics, to study the piezoelectric properties of ZnO using core-shell interatomic potentials. We accomplish this by reporting the piezoelectric constants for ZnO as calculated using two different classical interatomic core-shell potentials: that originally proposed by Binks and Grimes (1994 Solid State Commun. 89 921-4), and that proposed by Nyberg et al (1996 J. Phys. Chem. 100 9054-63). We demonstrate that the classical core-shell potentials are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio calculations. We further demonstrate that while the presence of the shell is required to capture the electron polarization effects that control the clamped ion part of the piezoelectric constant, the major shortcoming of the classical potentials is a significant underprediction of the clamped ion term as compared to previous ab initio results. However, the present results suggest that overall, these classical core-shell potentials are sufficiently accurate to be utilized for large scale atomistic simulations of the piezoelectric response of ZnO nanostructures.

  8. Ground-water travel time calculations for the potential nuclear repository site at Yucca Mountain, Nevada

    International Nuclear Information System (INIS)

    Younker, J.L.; Wilson, W.E.; Sinnock, S.

    1986-01-01

    In support of the US Department of Energy Nevada Nuclear Waste Storage Investigations Project, ground-water travel times were calculated for flow paths in both the saturated and unsaturated zones at Yucca Mountain, a potential site for a high-level radioactive waste repository in southern Nevada. The calculations were made through a combined effort by Science Applications International Corporation, Sandia National Laboratories, and the US Geological Survey. Travel times in the unsaturated zone were estimated by dividing the flow path length by the ground-water velocity, where velocities were obtained by dividing the vertical flux by the effective porosity of the rock types along assumed vertical flow paths. Saturated zone velocities were obtained by dividing the product of the bulk hydraulic conductivity and hydraulic gradient by the effective porosity. Total travel time over an EPA-established 5-km flow path was then calculated to be the sum of the travel times in the two parts of the flow path. Estimates of ground water fluxes and travel times are critical for evaluating the favorability of the Yucca Mountain site because they provide the basis for estimating the potential for radionuclides to reach the accessible environment within certain time limits

  9. 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)

  10. Neural network approach for the calculation of potential coefficients in quantum mechanics

    Science.gov (United States)

    Ossandón, Sebastián; Reyes, Camilo; Cumsille, Patricio; Reyes, Carlos M.

    2017-05-01

    A numerical method based on artificial neural networks is used to solve the inverse Schrödinger equation for a multi-parameter class of potentials. First, the finite element method was used to solve repeatedly the direct problem for different parametrizations of the chosen potential function. Then, using the attainable eigenvalues as a training set of the direct radial basis neural network a map of new eigenvalues was obtained. This relationship was later inverted and refined by training an inverse radial basis neural network, allowing the calculation of the unknown parameters and therefore estimating the potential function. Three numerical examples are presented in order to prove the effectiveness of the method. The results show that the method proposed has the advantage to use less computational resources without a significant accuracy loss.

  11. Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  12. Calculation of parameters of the interaction potential between excited alkali atoms and mercury atoms: The Cs*, Pr*-Hg interaction

    International Nuclear Information System (INIS)

    Glushkov, A.V.

    1994-01-01

    Based on the method of effective potential involving the new polarization interaction potential calculated from polarization diagrams of the perturbation theory in the Thomas-Fermi approximation, the main parameters of the interatomic potentials (equilibrium distances, potential well depth) are evaluated for a system consisting of an alkali atom in the ground and excited states and of a mercury atom. The results of calculations of quasi-molecular terms for the A-Hg system, where A = Na, Cs, Fr, are reported, some of which are obtained for the first time. A comparison is made with available experimental and theoretical data. 29 refs., 2 figs., 1 tab

  13. Calculation on the impacts of forestation, afforestation and reforestation on the C-sequestration potential in Belgian forests ecosystems. COST E21 Workshop. Contribution of forests and forestry to mitigate greenhouse effects. Joensuu (Finland. 28-30 Sep 2000

    Directory of Open Access Journals (Sweden)

    Perrin D.

    2000-01-01

    Full Text Available The Belgian climate policy is formulated at the federal level, requiring cooperation between regional and federal administrations. Around a fifth of the total area of Belgium is covered by forests. Around 80/ of the productive forests are in the Walloon region. Reported values for land use change and forestry categories give a potential of 2,057 kt eq. CO2 per year. Given the existing regional forest inventories (RFI: RFI1 for 1984 and RFI2 for 1999, an estimate has been made to consolidate reported data. Afforestation, deforestation and reforestation activities are calculated according the Intergovernemental Panel on Climate Change special report on land use, land use change and forestry.

  14. Effective potential and chiral symmetry breaking

    International Nuclear Information System (INIS)

    Hochberg, David

    2010-01-01

    The nonequilibrium effective potential is calculated for the Frank model of spontaneous mirror-symmetry breaking in chemistry in which external noise is introduced to account for random environmental effects. The well-mixed limit, corresponding to negligible diffusion, and the case of diffusion in two space dimensions are studied in detail. White noise has a disordering effect in the former case, whereas in the latter case a phase transition occurs for external noise exceeding a critical intensity which racemizes the system.

  15. Relations between effective potentials in different dimensions

    International Nuclear Information System (INIS)

    Bollini, C.G.; Giambiagi, J.J.

    1983-01-01

    Using dimensional regularization, the one-loop approximation for the effective potential (finite temperature) is computed as an analytic function of the number of dimensions. It is shown that a simple relation exists between potentials for different dimensions. This relation reduces to a simple derivative when these numbers differ by two units. The limit of zero temperature is calculated and also the finite temperature corrections are given. (Author) [pt

  16. Development of Dynamic Environmental Effect Calculation Model

    International Nuclear Information System (INIS)

    Jeong, Chang Joon; Ko, Won Il

    2010-01-01

    The short-term, long-term decay heat, and radioactivity are considered as main environmental parameters of SF and HLA. In this study, the dynamic calculation models for radioactivity, short-term decay heat, and long-term heat load of the SF are developed and incorporated into the Doneness code. The spent fuel accumulation has become a major issue for sustainable operation of nuclear power plants. If a once-through fuel cycle is selected, the SF will be disposed into the repository. Otherwise, in case of fast reactor or reuse cycle, the SF will be reprocessed and the high level waste will be disposed

  17. A procedure for effective Dancoff factor calculation

    International Nuclear Information System (INIS)

    Milosevic, M.

    2001-01-01

    In this paper, a procedure for Dancoff factors calculation based on equivalence principle and its application in the SCALE-4.3 code system is described. This procedure is founded on principle of conservation of neutron absorption for resolved resonance range in a heterogeneous medium and an equivalent medium consisted of an infinite array of two-region pin cells, where the presence of other fuel rods is taken into account through a Dancoff factor. The neutron absorption in both media is obtained using a fine-group elastic slowing-down calculation. This procedure is implemented in a design oriented lattice physics code, which is applicable for any geometry where the method of collision probability is possible to apply to get a flux solution. Proposed procedure was benchmarked for recent exercise that represents a system with a fuel double heterogeneity, i.e., fuel in solid form (pellets) surrounded by fissile material in solution, and for a 5x5 irregular pressurised water reactor assembly, which requires different Dancoff factors. (author)

  18. ORBITALES. A program for the calculation of wave functions with an analytical central potential

    International Nuclear Information System (INIS)

    Yunta Carretero; Rodriguez Mayquez, E.

    1974-01-01

    In this paper is described the objective, basis, carrying out in FORTRAN language and use of the program ORBITALES. This program calculate atomic wave function in the case of ths analytical central potential (Author) 8 refs

  19. Quantum-Mechanical Calculation of Ionization-Potential Lowering in Dense Plasmas

    Directory of Open Access Journals (Sweden)

    Sang-Kil Son (손상길

    2014-07-01

    Full Text Available The charged environment within a dense plasma leads to the phenomenon of ionization-potential depression (IPD for ions embedded in the plasma. Accurate predictions of the IPD effect are of crucial importance for modeling atomic processes occurring within dense plasmas. Several theoretical models have been developed to describe the IPD effect, with frequently discrepant predictions. Only recently, first experiments on IPD in Al plasma have been performed with an x-ray free-electron laser, where their results were found to be in disagreement with the widely used IPD model by Stewart and Pyatt. Another experiment on Al, at the Orion laser, showed disagreement with the model by Ecker and Kröll. This controversy shows a strong need for a rigorous and consistent theoretical approach to calculate the IPD effect. Here, we propose such an approach: a two-step Hartree-Fock-Slater model. With this parameter-free model, we can accurately and efficiently describe the experimental Al data and validate the accuracy of standard IPD models. Our model can be a useful tool for calculating atomic properties within dense plasmas with wide-ranging applications to studies on warm dense matter, shock experiments, planetary science, inertial confinement fusion, and nonequilibrium plasmas created with x-ray free-electron lasers.

  20. Semiclassical calculations of the imaginary part of the nucleon-nucleus optical potential

    International Nuclear Information System (INIS)

    Hasse, R.W.; Schuck, P.

    1984-03-01

    We calculate for finite nuclei the imaginary part of the nucleus-nucleon optical potential on and off shell by using the local Fermi gas approximation and a finite range two-body exchange force. Results are compared with those obtained by infinite nuclear matter calculations as well as using the local density or Glauber approximation

  1. Calculating Second-Order Effects in MOSFET's

    Science.gov (United States)

    Benumof, Reuben; Zoutendyk, John A.; Coss, James R.

    1990-01-01

    Collection of mathematical models includes second-order effects in n-channel, enhancement-mode, metal-oxide-semiconductor field-effect transistors (MOSFET's). When dimensions of circuit elements relatively large, effects neglected safely. However, as very-large-scale integration of microelectronic circuits leads to MOSFET's shorter or narrower than 2 micrometer, effects become significant in design and operation. Such computer programs as widely-used "Simulation Program With Integrated Circuit Emphasis, Version 2" (SPICE 2) include many of these effects. In second-order models of n-channel, enhancement-mode MOSFET, first-order gate-depletion region diminished by triangular-cross-section deletions on end and augmented by circular-wedge-cross-section bulges on sides.

  2. Massive calculations of electrostatic potentials and structure maps of biopolymers in a distributed computing environment

    International Nuclear Information System (INIS)

    Akishina, T.P.; Ivanov, V.V.; Stepanenko, V.A.

    2013-01-01

    Among the key factors determining the processes of transcription and translation are the distributions of the electrostatic potentials of DNA, RNA and proteins. Calculations of electrostatic distributions and structure maps of biopolymers on computers are time consuming and require large computational resources. We developed the procedures for organization of massive calculations of electrostatic potentials and structure maps for biopolymers in a distributed computing environment (several thousands of cores).

  3. Quark number density and susceptibility calculation with one correction in mean field potential

    International Nuclear Information System (INIS)

    Singh, S. Somorendro

    2016-01-01

    We calculate quark number density and susceptibility of a model which has one loop correction in mean field potential. The calculation shows continuous increasing in the number density and susceptibility up to the temperature T = 0.4 GeV. Then the value of number density and susceptibility approach to the lattice result for higher value of temperature. The result indicates that the calculated values of the model fit well and the result increase the temperature to reach the lattice data with the one loop correction in the mean field potential. (author)

  4. Explicit calculation of indirect global warming potentials for halons using atmospheric models

    Directory of Open Access Journals (Sweden)

    D. J. Wuebbles

    2009-11-01

    Full Text Available The concept of Global Warming Potentials (GWPs has been extensively used in policy consideration as a relative index for comparing the climate impact of an emitted greenhouse gas (GHG, relative to carbon dioxide with equal mass emissions. Ozone depletion due to emission of chlorinated or brominated halocarbons leads to cooling of the climate system in the opposite direction to the direct warming contribution by halocarbons as GHGs. This cooling is a key indirect effect of the halocarbons on climatic radiative forcing, which is accounted for by indirect GWPs. With respect to climate, it is critical to understand net influences considering direct warming and indirect cooling effects especially for Halons due to the greater ozone-depleting efficiency of bromine over chlorine. Until now, the indirect GWPs have been calculated using a parameterized approach based on the concept of Equivalent Effective Stratospheric Chlorine (EESC and the observed ozone depletion over the last few decades. As a step towards obtaining indirect GWPs through a more robust approach, we use atmospheric models to explicitly calculate the indirect GWPs of Halon-1211 and Halon-1301 for a 100-year time horizon. State-of-the-art global chemistry-transport models (CTMs were used as the computational tools to derive more realistic ozone depletion changes caused by an added pulse emission of the two major Halons at the surface. The radiative forcings on climate from the ozone changes have been calculated for indirect GWPs using an atmospheric radiative transfer model (RTM. The simulated temporal variations of global average total column Halons after a pulse perturbation follow an exponential decay with an e-folding time which is consistent with the expected chemical lifetimes of the Halons. Our calculated indirect GWPs for the two Halons are much smaller than those from past studies but are within a single standard deviation of WMO (2007 values and the direct GWP values derived

  5. Calculations of antiproton-nucleus quasi-bound states using the Paris N bar N potential

    Science.gov (United States)

    Hrtánková, Jaroslava; Mareš, Jiří

    2018-01-01

    An optical potential constructed using the p bar N scattering amplitudes derived from the 2009 version of the Paris N bar N potential is applied in calculations of p bar quasi-bound states in selected nuclei across the periodic table. A proper self-consistent procedure for treating energy dependence of the amplitudes in a nucleus appears crucial for evaluating p bar binding energies and widths. Particular attention is paid to the role of P-wave amplitudes. While the P-wave potential nearly does not affect calculated p bar binding energies, it reduces considerably the corresponding widths. The Paris S-wave potential supplemented by a phenomenological P-wave term yields in dynamical calculations p bar binding energies Bpbar ≈ 200 MeV and widths Γpbar ∼ 200- 230 MeV, which is very close to the values obtained within the RMF model consistent with p bar -atom data.

  6. Calculation of radial couplings in the model-potential and pseudopotential approaches: The NaH quasimolecule

    International Nuclear Information System (INIS)

    Mo, O.; Riera, A.; Yaez, M.

    1985-01-01

    We present an extension of the analytical method of Macias and Riera to calculate radial couplings, to include model potentials or (local and nonlocal) pseudopotentials, in the Hamiltonian. As an illustration, energies, couplings, and momentum matrix elements are presented and discussed for the two-effective-electron NaH quasimolecule, as a stringent test case

  7. Calculation of radial couplings in the model-potential and pseudopotential approaches: The NaH quasimolecule

    Energy Technology Data Exchange (ETDEWEB)

    Mo, O.; Riera, A.; Yaez, M.

    1985-06-01

    We present an extension of the analytical method of Macias and Riera to calculate radial couplings, to include model potentials or (local and nonlocal) pseudopotentials, in the Hamiltonian. As an illustration, energies, couplings, and momentum matrix elements are presented and discussed for the two-effective-electron NaH quasimolecule, as a stringent test case.

  8. Quantum Monte Carlo calculations with chiral effective field theory interactions

    Energy Technology Data Exchange (ETDEWEB)

    Tews, Ingo

    2015-10-12

    The neutron-matter equation of state connects several physical systems over a wide density range, from cold atomic gases in the unitary limit at low densities, to neutron-rich nuclei at intermediate densities, up to neutron stars which reach supranuclear densities in their core. An accurate description of the neutron-matter equation of state is therefore crucial to describe these systems. To calculate the neutron-matter equation of state reliably, precise many-body methods in combination with a systematic theory for nuclear forces are needed. Chiral effective field theory (EFT) is such a theory. It provides a systematic framework for the description of low-energy hadronic interactions and enables calculations with controlled theoretical uncertainties. Chiral EFT makes use of a momentum-space expansion of nuclear forces based on the symmetries of Quantum Chromodynamics, which is the fundamental theory of strong interactions. In chiral EFT, the description of nuclear forces can be systematically improved by going to higher orders in the chiral expansion. On the other hand, continuum Quantum Monte Carlo (QMC) methods are among the most precise many-body methods available to study strongly interacting systems at finite densities. They treat the Schroedinger equation as a diffusion equation in imaginary time and project out the ground-state wave function of the system starting from a trial wave function by propagating the system in imaginary time. To perform this propagation, continuum QMC methods require as input local interactions. However, chiral EFT, which is naturally formulated in momentum space, contains several sources of nonlocality. In this Thesis, we show how to construct local chiral two-nucleon (NN) and three-nucleon (3N) interactions and discuss results of first QMC calculations for pure neutron systems. We have performed systematic auxiliary-field diffusion Monte Carlo (AFDMC) calculations for neutron matter using local chiral NN interactions. By

  9. Calculation of electrical potentials on the surface of a realistic head model by finite differences

    International Nuclear Information System (INIS)

    Lemieux, L.; McBride, A.; Hand, J.W.

    1996-01-01

    We present a method for the calculation of electrical potentials at the surface of realistic head models from a point dipole generator based on a 3D finite-difference algorithm. The model was validated by comparing calculated values with those obtained algebraically for a three-shell spherical model. For a 1.25 mm cubic grid size, the mean error was 4.9% for a superficial dipole (3.75 mm from the inner surface of the skull) pointing in the radial direction. The effect of generator discretization and node spacing on the accuracy of the model was studied. Three values of the node spacing were considered: 1, 1.25 and 1.5 mm. The mean relative errors were 4.2, 6.3 and 9.3%, respectively. The quality of the approximation of a point dipole by an array of nodes in a spherical neighbourhood did not depend significantly on the number of nodes used. The application of the method to a conduction model derived from MRI data is demonstrated. (author)

  10. Topics in quantum chromodynamics: two loop Feynman gauge calculation of the meson nonsinglet evolution potential and fourier acceleration of the calculation of the fermion propagator in lattice QCD

    International Nuclear Information System (INIS)

    Katz, G.R.

    1986-01-01

    Part I of this thesis is a perturbative QCD calculation to two loops of the meson nonsinglet evolution potential in the Feynman gauge. The evolution potential describes the momentum dependence of the distribution amplitude. This amplitude is needed for the calculation to beyond leading order of exclusive amplitudes and form factors. Techniques are presented that greatly simplify the calculation. The results agree with an independent light-cone gauge calculation and disagree with predictions made using conformal symmetry. In Part II the author presents a Fourier acceleration method that is effective in accelerating the computation of the fermion propagator in lattice QCD. The conventional computation suffers from critical slowing down: the long distance structure converges much slower than the short distance structure. by evaluating the fermion propagator in momentum space using fast Fourier transforms, it is possible to make different length scales converge at a more equal rate. From numerical experiments made on a 8 4 lattice, the author obtained savings of a factor of 3 to 4 by using Fourier acceleration. He also discusses the important of gauge fixing when using Fourier acceleration

  11. Potential effects of gallium on cladding materials

    International Nuclear Information System (INIS)

    Wilson, D.F.; Beahm, E.C.; Besmann, T.M.; DeVan, J.H.; DiStefano, J.R.; Gat, U.; Greene, S.R.; Rittenhouse, P.L.; Worley, B.A.

    1997-10-01

    This paper identifies and examines issues concerning the incorporation of gallium in weapons derived plutonium in light water reactor (LWR) MOX fuels. Particular attention is given to the more likely effects of the gallium on the behavior of the cladding material. The chemistry of weapons grade (WG) MOX, including possible consequences of gallium within plutonium agglomerates, was assessed. Based on the calculated oxidation potentials of MOX fuel, the effect that gallium may have on reactions involving fission products and possible impact on cladding performance were postulated. Gallium transport mechanisms are discussed. With an understanding of oxidation potentials and assumptions of mechanisms for gallium transport, possible effects of gallium on corrosion of cladding were evaluated. Potential and unresolved issues and suggested research and development (R and D) required to provide missing information are presented

  12. Calculation of the magnetic vector potential in the TJ-II

    International Nuclear Information System (INIS)

    Lopez Fraguas, A.; Lopez Bruna, D.; Romero, J. A.

    2005-01-01

    The properties of the vector magnetic potential and its usefulness to calculate magnetic fluxes in both stationary and time-dependent conditions are p revised in this report. We have adapted to the TJ-II Flexible Heliac efficient numerical expressions to calculate the vector potential, calculating in addition the magnetic flux with this formalism in circumstances whose complexity makes very convenient the use of the vector potential. The result on induced voltages offer theoretical support to the measurements of induced voltage due to the OH coils in the plasma, like the measurements provided by the loop voltage diagnostic installed in the TJ-II, as well as to the cylindrical approximation of the plasma often used to interpret experimental data. (Author) 11 refs

  13. Nuclear structure approach to the calculation of the imaginary alpha-nucleus optical potential

    International Nuclear Information System (INIS)

    Dermawan, H.; Osterfeld, F.; Madsen, V.A.

    1981-01-01

    A microscopic calculation of the second-order imaginary optical potential for 40 (Ca(α,α) is made for incident energies of 31 and 100 MeV using RPA transition densities for intermediate excited states. The projectile is treated as an elementary particle, and the alpha-nucleon interaction is normalized by fitting 3 - inelastic cross sections with a folded M3Y potential. The use of an optical Green's function for the intermediate propagator is found to be important. Equivalent local potentials are obtained and used to calculate elastic scattering cross sections. Agreement with low-angle experimental data is fair at 31 MeV, but at 100 MeV the calculated cross sections indicate much too little absorption. 9 figures, 1 table

  14. Tunable redox potential of nonmetal doped monolayer MoS{sub 2}: First principle calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lu, S. [Center for Coordination Bond Engineering, China Jiliang University (China); Li, C., E-mail: canli1983@gmail.com [Center for Coordination Bond Engineering, China Jiliang University (China); School of Materials Science and Engineering, China Jiliang University (China); Zhao, Y.F.; Gong, Y.Y.; Niu, L.Y.; Liu, X.J. [Center for Coordination Bond Engineering, China Jiliang University (China)

    2016-10-30

    Graphical abstract: Both E{sub CBM} and E{sub VBM} values are affected by the chemical valences of dopants, which also affect the redox potentials of specimens. Compared to the pristine monolayer MoS{sub 2}, the nonmetal ions with odd chemical valences [monovalent (H{sup +}, F{sup –}, Cl{sup –}, Br{sup –} and I{sup –}), trivalent (N{sup 3–}, P{sup 3–} and As{sup 3–}) and pentavalence (B{sup 5–})] enhance the oxidation potential and reduce the reduction potential of specimens, but the nonmetal ions with even chemical valences [divalent (O{sup 2–}, Se{sup 2–} and Te{sup 2–}) and quadravalent (C{sup 4–} and Si{sup 4–})] have the opposite effects on the redox potentials. Display Omitted - Highlights: • The newly formed chemical bonds affect the electronic distribution around the dopants and the nearby Mo atoms. • Compared to pristine monolayer MoS{sub 2}, the nonmetal ions with odd (even) chemical valences enhance (reduce) the oxidation potential and reduce (enhance) the reduction potential of specimens. • The lone pair electrons in nonmetal ions with odd chemical valences extra interact with the Mo ions which reduces the E{sub CBM} and E{sub VBM} values of specimens. - Abstract: Doping is an effective method to alter the electronic behavior of materials by forming new chemical bonds and bringing bond relaxation. With this aid of first principle calculations, the crystal configuration and electronic properties of monolayer MoS{sub 2} have been modulated by the nonmetal (NM) dopants (H, B, C, N, O, F, Si, P, Cl, As, Se, Br, Te and I), and the thermodynamic stability depending on the preparation conditions (Mo-rich and S-rich conditions) were discussed. Results shown that, the NM dopants substituted preferentially for S under Mo-rich condition, the electronic distribution around the dopants and the nearby Mo atoms are changed by the new formed Mo-NM bonds and bands relaxation. Compared to pristine monolayer MoS{sub 2}, the NM ions with odd

  15. Calculation of the electrostatic potential of lipid bilayers from molecular dynamics simulations: methodological issues

    DEFF Research Database (Denmark)

    Gurtovenko, Andrey A; Vattulainen, Ilpo

    2009-01-01

    of the electrostatic potential from atomic-scale molecular dynamics simulations of lipid bilayers. We discuss two slightly different forms of Poisson equation that are normally used to calculate the membrane potential: (i) a classical form when the potential and the electric field are chosen to be zero on one...... systems). For symmetric bilayers we demonstrate that both approaches give essentially the same potential profiles, provided that simulations are long enough (a production run of at least 100 ns is required) and that fluctuations of the center of mass of a bilayer are properly accounted for. In contrast...

  16. Semiclassical approach to Regge poles trajectories calculations for nonsingular potentials: Thomas-Fermi type

    International Nuclear Information System (INIS)

    Belov, S M; Avdonina, N B; Felfli, Z; Marletta, M; Msezane, A Z; Naboko, S N

    2004-01-01

    A simple semiclassical approach, based on the investigation of anti-Stokes line topology, is presented for calculating Regge poles for nonsingular (Thomas-Fermi type) potentials, namely potentials with singularities at the origin weaker than order -2. The anti-Stokes lines for Thomas-Fermi potentials have a more complicated structure than those of singular potentials and require careful application of complex analysis. The explicit solution of the Bohr-Sommerfeld quantization condition is used to obtain approximate Regge poles. We introduce and employ three hypotheses to obtain several terms of the Regge pole approximation

  17. Analysis of Wind Data, Calculation of Energy Yield Potential, and Micrositing Application with WAsP

    Directory of Open Access Journals (Sweden)

    Fatih Topaloğlu

    2018-01-01

    Full Text Available The parameters required for building a wind power plant have been calculated using the fuzzy logic method by means of Wind Atlas Analysis and Application Program (WAsP in this study. Overall objectives of the program include analysis of raw data, evaluation of wind and climate, construction of a wind atlas, and estimation of wind power potential. With the analysis performed in the application, the average wind velocity, average power density, energy potential from micrositing, capacity factor, unit cost price, and period of redemption have been calculated, which are needed by the project developer during the decision-making stage and intended to be used as the input unit in the fuzzy logic-based system designed. It is aimed at processing the parameters calculated by the designed fuzzy logic-based decision-making system at the rule base and generating a compatibility factor that will allow for making the final decision in building wind power plants.

  18. Calculating solar photovoltaic potential on residential rooftops in Kailua Kona, Hawaii

    Science.gov (United States)

    Carl, Caroline

    As carbon based fossil fuels become increasingly scarce, renewable energy sources are coming to the forefront of policy discussions around the globe. As a result, the State of Hawaii has implemented aggressive goals to achieve energy independence by 2030. Renewable electricity generation using solar photovoltaic technologies plays an important role in these efforts. This study utilizes geographic information systems (GIS) and Light Detection and Ranging (LiDAR) data with statistical analysis to identify how much solar photovoltaic potential exists for residential rooftops in the town of Kailua Kona on Hawaii Island. This study helps to quantify the magnitude of possible solar photovoltaic (PV) potential for Solar World SW260 monocrystalline panels on residential rooftops within the study area. Three main areas were addressed in the execution of this research: (1) modeling solar radiation, (2) estimating available rooftop area, and (3) calculating PV potential from incoming solar radiation. High resolution LiDAR data and Esri's solar modeling tools and were utilized to calculate incoming solar radiation on a sample set of digitized rooftops. Photovoltaic potential for the sample set was then calculated with the equations developed by Suri et al. (2005). Sample set rooftops were analyzed using a statistical model to identify the correlation between rooftop area and lot size. Least squares multiple linear regression analysis was performed to identify the influence of slope, elevation, rooftop area, and lot size on the modeled PV potential values. The equations built from these statistical analyses of the sample set were applied to the entire study region to calculate total rooftop area and PV potential. The total study area statistical analysis findings estimate photovoltaic electric energy generation potential for rooftops is approximately 190,000,000 kWh annually. This is approximately 17 percent of the total electricity the utility provided to the entire island in

  19. Calculation of the redox potential of the protein azurin and some mutants

    NARCIS (Netherlands)

    van den Bosch, M; Swart, M; Snijders, JG; Berendsen, HJC; Mark, AE; Oostenbrink, C; van Gunsteren, WF; Canters, GW

    Azurin from Pseudomonas aeruginosa is a small 128-residue, copper-containing protein. Its redox potential can be modified by mutating the protein. Free-energy calculations based on classical molecular-dynamics simulations of the protein and from mutants in aqueous solution at different pH values

  20. Preliminary Analysis For Wolsong Par Effects Using ISACC Calculations

    International Nuclear Information System (INIS)

    Song, Yong Mann; Kim, Dong Ha

    2012-01-01

    In the paper, hydrogen control effects using PARs only are analyzed for severe SBO station blackout (SBO) sequences beyond the design basis accidents in WS-1 which are of CANDU6 type reactor. As a computational tool, the latest version of ISAAC4.3 (Integrated Severe Accident Analysis Code for CANDU), which is a fully integrated and lumped severe accident computer code, is used to simulate hydrogen generation and transport inside the reactor building (R/B) before its failure. For the performance of hydrogen removal, the depletion rate equation of K-PAR developed in Korea is applied. In a CANDU reactor, three areas are identified as sources of hydrogen under severe accidents: fuel-coolant interactions in intact channels, suspended fuel or debris interactions in-calandria tank and debris interactions in-calandria vault. The first two origins provide source for the late ('late' terminology is used because it takes more than one day before calandria tank failure) potential hydrogen combustion before calandria tank failure and all the three origins would provide source for the very late potential hydrogen combustion occurring at or after calaria tank failure. If the hydrogen mitigation system fails, the AICC (adiabatic isochoric complete combustion) burning of highly flammable hydrogen may cause Wolsong R/B failure. So hydrogen induced failure possibility is evaluated, using preliminary ISAAC calculations, under several SBO conditions with and without PAR for both late and very late accident periods

  1. Calculation of transient potential rise on the wind turbine struck by lightning.

    Science.gov (United States)

    Xiaoqing, Zhang

    2014-01-01

    A circuit model is proposed in this paper for calculating the transient potential rise on the wind turbine struck by lightning. The model integrates the blade, sliding contact site, and tower and grounding system of the wind turbine into an equivalent circuit. The lightning current path from the attachment point to the ground can be fully described by the equivalent circuit. The transient potential responses are obtained in the different positions on the wind turbine by solving the circuit equations. In order to check the validity of the model, the laboratory measurement is made with a reduced-scale wind turbine. The measured potential waveform is compared with the calculated one and a better agreement is shown between them. The practical applicability of the model is also examined by a numerical example of a 2 MW Chinese-built wind turbine.

  2. Software Tools for Measuring and Calculating Electromagnetic Shielding Effectiveness

    National Research Council Canada - National Science Library

    Tesny, Neal

    2005-01-01

    The evaluation and the analysis of high-altitude electromagnetic pulse response of shielded enclosures require the availability of software tools able to acquire data and calculate shielding effectiveness...

  3. Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential

    DEFF Research Database (Denmark)

    Steinmann, Casper; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob

    2014-01-01

    We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR...... shielding constants of both acrolein and acetone solvated in water are based on a number of snapshots extracted from classical molecular dynamics simulations. We focus on the carbonyl chromophore in both molecules, which shows large solvation effects, and we study the convergence of shielding constants...

  4. Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

    Energy Technology Data Exchange (ETDEWEB)

    Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

    2014-05-14

    A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

  5. 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.)

  6. 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.

  7. 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)

  8. Statistical analysis of simulation calculation of sputtering for two interaction potentials

    International Nuclear Information System (INIS)

    Shao Qiyun

    1992-01-01

    The effects of the interaction potentials (Moliere potential and Universal potential) are presented on computer simulation results of sputtering via Monte Carlo simulation based on the binary collision approximation. By means of Wilcoxon two-Sample paired sign rank test, the statistically significant difference for the above results is obtained

  9. Complex-scaling of screened Coulomb potentials for resonance calculations utilizing the modified Bessel functions

    Science.gov (United States)

    Jiao, Li-Guang; Ho, Yew Kam

    2014-05-01

    The screened Coulomb potential (SCP) has been extensively used in atomic physics, nuclear physics, quantum chemistry and plasma physics. However, an accurate calculation for atomic resonances under SCP is still a challenging task for various methods. Within the complex-scaling computational scheme, we have developed a method utilizing the modified Bessel functions to calculate doubly-excited resonances in two-electron atomic systems with configuration interaction-type basis. To test the validity of our method, we have calculated S- and P-wave resonance states of the helium atom with various screening strengths, and have found good agreement with earlier calculations using different methods. Our present method can be applied to calculate high-lying resonances associated with high excitation thresholds of the He+ ion, and with high-angular-momentum states. The derivation and calculation details of our present investigation together with new results of high-angular-momentum states will be presented at the meeting. Supported by NSC of Taiwan.

  10. Volume 1: Calculating potential to emit releases and doses for FEMP's and NOCs; FINAL

    International Nuclear Information System (INIS)

    HILL, J.S.

    1999-01-01

    The purpose of this document is to provide Hanford Site facilities a handbook for estimating potential emissions and the subsequent offsite doses. General guidelines and information are provided to assist personnel in estimating emissions for use with U.S. Department of Energy (DOE) facility effluent monitoring plans (FEMPs) and regulatory notices of construction (NOCs), per 40 Code of Federal Regulations (CFR) Part 61, Subpart H, and Washington Administrative Code (WAC) Chapter 246-247 requirements. This document replaces Unit Dose Calculation Methods and Summary of Facility Effluent Monitoring Plan Determinations (WHC-EP-0498). Meteorological data from 1983 through 1996, 13-year data set, was used to develop the unit dose factors provided by this document, with the exception of two meteorological stations. Meteorological stations 23 and 24, located at Gable Mountain and the 100-F Area, only have data from 1986 through 1996, 10-year data set. The scope of this document includes the following: Estimating emissions and resulting effective dose equivalents (EDE) to a facility's nearest offsite receptor (NOR) for use with NOCs under 40 CFR Part 61, Subpart H, requirements Estimating emissions and resulting EDEs to a facility's or emission unit's NOR for use with NOCs under the WAC Chapter 246-247 requirements Estimating emissions and resulting EDEs to a facility's or emission unit's NOR for use with FEMPs and FEMP determinations under DOE Orders 5400.1 and 5400.5 requirements

  11. Development of a calculation methodology for potential flow over irregular topographies

    International Nuclear Information System (INIS)

    Del Carmen, Alejandra F.; Ferreri, Juan C.; Boutet, Luis I.

    2003-01-01

    Full text: Computer codes for the calculation of potential flow fields over surfaces with irregular topographies have been developed. The flows past multiple simple obstacles and past the neighboring region of the Embalse Nuclear Power Station have been considered. The codes developed allow the calculation of velocities quite near the surface. It, in turn, imposed developing high accuracy techniques. The Boundary Element Method, using a linear approximation on triangular plane elements and an analytical integration methodology has been applied. A particular and quite efficient technique for the calculation of the solid angle at each node vertex was also considered. The results so obtained will be applied to predict the dispersion of passive pollutants coming from discontinuous emissions. (authors)

  12. Calculation of high-order virial coefficients for the square-well potential.

    Science.gov (United States)

    Do, Hainam; Feng, Chao; Schultz, Andrew J; Kofke, David A; Wheatley, Richard J

    2016-07-01

    Accurate virial coefficients B_{N}(λ,ɛ) (where ɛ is the well depth) for the three-dimensional square-well and square-step potentials are calculated for orders N=5-9 and well widths λ=1.1-2.0 using a very fast recursive method. The efficiency of the algorithm is enhanced significantly by exploiting permutation symmetry and by storing integrands for reuse during the calculation. For N=9 the storage requirements become sufficiently large that a parallel algorithm is developed. The methodology is general and is applicable to other discrete potentials. The computed coefficients are precise even near the critical temperature, and thus open up possibilities for analysis of criticality of the system, which is currently not accessible by any other means.

  13. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    Energy Technology Data Exchange (ETDEWEB)

    Bross, David H.; Parmar, Payal; Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

    2015-11-14

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

  14. The effective crystal field potential

    CERN Document Server

    Mulak, J

    2000-01-01

    As it results from the very nature of things, the spherical symmetry of the surrounding of a site in a crystal lattice or an atom in a molecule can never occur. Therefore, the eigenfunctions and eigenvalues of any bound ion or atom have to differ from those of spherically symmetric respective free ions. In this way, the most simplified concept of the crystal field effect or ligand field effect in the case of individual molecules can be introduced. The conventional notion of the crystal field potential is narrowed to its non-spherical part only through ignoring the dominating spherical part which produces only a uniform energy shift of gravity centres of the free ion terms. It is well understood that the non-spherical part of the effective potential "seen" by open-shell electrons localized on a metal ion plays an essential role in most observed properties. Light adsorption, electron paramagnetic resonance, inelastic neutron scattering and basic characteristics derived from magnetic and thermal measurements, ar...

  15. Effective core potential methods for the lanthanides

    International Nuclear Information System (INIS)

    Cundari, T.R.; Stevens, W.J.

    1993-01-01

    In this paper a complete set of effective core potentials (ECPs) and valence basis sets for the lanthanides (Ce to Lu) are derived. These ECPs are consistent not only within the lanthanide series, but also with the third-row transition metals which bracket them. A 46-electron core was chosen to provide the best compromise between computational savings and chemical accuracy. Thus, the 5s and 5p are included as ''outer'' core while all lower energy atomic orbitals (AOs) are replaced with the ECP. Generator states were chosen from the most chemically relevant +3 and +2 oxidation states. The results of atomic calculations indicate that the greatest error vs highly accurate numerical potential/large, even-tempered basis set calculations results from replacement of the large, even-tempered basis sets with more compact representations. However, the agreement among atomic calculations remains excellent with both basis set sizes, for a variety of spin and oxidation states, with a significant savings in time for the optimized valence basis set. It is expected that the compact representation of the ECPs and valence basis sets will eventually encourage their use by computational chemists to further explore the bonding and reactivity of lanthanide complexes

  16. Time improvement of photoelectric effect calculation for absorbed dose estimation

    International Nuclear Information System (INIS)

    Massa, J M; Wainschenker, R S; Doorn, J H; Caselli, E E

    2007-01-01

    Ionizing radiation therapy is a very useful tool in cancer treatment. It is very important to determine absorbed dose in human tissue to accomplish an effective treatment. A mathematical model based on affected areas is the most suitable tool to estimate the absorbed dose. Lately, Monte Carlo based techniques have become the most reliable, but they are time expensive. Absorbed dose calculating programs using different strategies have to choose between estimation quality and calculating time. This paper describes an optimized method for the photoelectron polar angle calculation in photoelectric effect, which is significant to estimate deposited energy in human tissue. In the case studies, time cost reduction nearly reached 86%, meaning that the time needed to do the calculation is approximately 1/7 th of the non optimized approach. This has been done keeping precision invariant

  17. CSRtrack Faster Calculation of 3-D CSR Effects

    CERN Document Server

    Dohlus, Martin

    2004-01-01

    CSRtrack is a new code for the simulation of Coherent Synchrotron radiation effects on the beam dynamics of linear accelerators. It incorporates the physics of our previous code, TraFiC4, and adds new algorithms for the calculation of the CSR fields. A one-dimensional projected method allows quick estimates and a greens function method allows 3D calculations about ten times faster than with the `direct' method. The tracking code is written in standard FORTRAN77 and has its own parser for comfortable input of calculation parameters and geometry. Phase space input and the analysis of the traced particle distribution is done with MATLAB interface programs.

  18. Medication calculation: the potential role of digital game-based learning in nurse education.

    Science.gov (United States)

    Foss, Brynjar; Mordt Ba, Petter; Oftedal, Bjørg F; Løkken, Atle

    2013-12-01

    Medication dose calculation is one of several medication-related activities that are conducted by nurses daily. However, medication calculation skills appear to be an area of global concern, possibly because of low numeracy skills, test anxiety, low self-confidence, and low self-efficacy among student nurses. Various didactic strategies have been developed for student nurses who still lack basic mathematical competence. However, we suggest that the critical nature of these skills demands the investigation of alternative and/or supplementary didactic approaches to improve medication calculation skills and to reduce failure rates. Digital game-based learning is a possible solution because of the following reasons. First, mathematical drills may improve medication calculation skills. Second, games are known to be useful during nursing education. Finally, mathematical drill games appear to improve the attitudes of students toward mathematics. The aim of this article was to discuss common challenges of medication calculation skills in nurse education, and we highlight the potential role of digital game-based learning in this area.

  19. Calculating the potential for within-flight transmission of influenza A (H1N1

    Directory of Open Access Journals (Sweden)

    Blower Sally

    2009-12-01

    Full Text Available Abstract Background Clearly air travel, by transporting infectious individuals from one geographic location to another, significantly affects the rate of spread of influenza A (H1N1. However, the possibility of within-flight transmission of H1N1 has not been evaluated; although it is known that smallpox, measles, tuberculosis, SARS and seasonal influenza can be transmitted during commercial flights. Here we present the first quantitative risk assessment to assess the potential for within-flight transmission of H1N1. Methods We model airborne transmission of infectious viral particles of H1N1 within a Boeing 747 using methodology from the field of quantitative microbial risk assessment. Results The risk of catching H1N1 will essentially be confined to passengers travelling in the same cabin as the source case. Not surprisingly, we find that the longer the flight the greater the number of infections that can be expected. We calculate that H1N1, even during long flights, poses a low to moderate within-flight transmission risk if the source case travels First Class. Specifically, 0-1 infections could occur during a 5 hour flight, 1-3 during an 11 hour flight and 2-5 during a 17 hour flight. However, within-flight transmission could be significant, particularly during long flights, if the source case travels in Economy Class. Specifically, two to five infections could occur during a 5 hour flight, 5-10 during an 11 hour flight and 7-17 during a 17 hour flight. If the aircraft is only partially loaded, under certain conditions more infections could occur in First Class than in Economy Class. During a 17 hour flight, a greater number of infections would occur in First Class than in Economy if the First Class Cabin is fully occupied, but Economy class is less than 30% full. Conclusions Our results provide insights into the potential utility of air travel restrictions on controlling influenza pandemics in the winter of 2009/2010. They show travel by one

  20. Self-consistency corrections in effective-interaction calculations

    International Nuclear Information System (INIS)

    Starkand, Y.; Kirson, M.W.

    1975-01-01

    Large-matrix extended-shell-model calculations are used to compute self-consistency corrections to the effective interaction and to the linked-cluster effective interaction. The corrections are found to be numerically significant and to affect the rate of convergence of the corresponding perturbation series. The influence of various partial corrections is tested. It is concluded that self-consistency is an important effect in determining the effective interaction and improving the rate of convergence. (author)

  1. 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

  2. Quantum-mechanical calculation of H on Ni(001) using a model potential based on first-principles calculations

    DEFF Research Database (Denmark)

    Mattsson, T.R.; Wahnström, G.; Bengtsson, L.

    1997-01-01

    First-principles density-functional calculations of hydrogen adsorption on the Ni (001) surface have been performed in order to get a better understanding of adsorption and diffusion of hydrogen on metal surfaces. We find good agreement with experiments for the adsorption energy, binding distance...

  3. Relation between calculated Lennard-Jones potential and thermal stability of Cu-based bulk metallic glasses

    International Nuclear Information System (INIS)

    Lin, T.; Bian, X.F.; Jiang, J.

    2006-01-01

    Two metallic bulk glasses, Cu 60 Zr 30 Ti 10 and Cu 47 Ti 33 Zr 11 Ni 8 Si 1 , with a diameter of 3 mm were prepared by copper mold casting method. Dilatometric measurement was carried out on the two glassy alloys to obtain information about the average nearest-neighbour distance r 0 and the effective depth of pair potential V 0 . By assuming a Lennard-Jones potential, r 0 and V 0 were calculated to be 0.28 nm and 0.16 eV for Cu 60 Zr 30 Ti 10 and 0.27 nm and 0.13 eV for Cu 47 Ti 33 Zr 11 Ni 8 Si 1 , respectively. It was found that the glassy alloy Cu 60 Zr 30 Ti 10 was more stable than Cu 47 Ti 33 Zr 11 Ni 8 Si 1 against heating from both experiment and calculation

  4. Application of a sitting MIRD phantom for effective dose calculations

    International Nuclear Information System (INIS)

    Olsher, R. H.; Van Riper, K. A.

    2005-01-01

    In typical realistic scenarios, dose factors due to 60 Co contaminated steel, used in consumer products, cannot be approximated by standard exposure geometries. It is then necessary to calculate the effective dose using an appropriate anthropomorphic phantom. MCNP calculations were performed using a MIRD human model in two settings. In the first, a male office worker is sitting in a chair containing contaminated steel, surrounded by contaminated furniture. In the second, a male driver is seated inside an automobile, the steel of which is uniformly contaminated. To accurately calculate the dose to lower body organs, especially the gonads, it was essential to modify the MIRD model to simulate two sitting postures: chair and driving position. The phantom modifications are described, and the results of the calculations are presented. In the case of the automobile scenarios, results are compared to those obtained using an isotropic fluence-to-dose conversion function. (authors)

  5. Magnetism of hexagonal close-packed nickel calculated by full-potential linearized augmented plane wave method

    International Nuclear Information System (INIS)

    Tian, F.; Tian, H.; Whitmore, L.; Ye, L.Y.

    2015-01-01

    The energy dependent on volume of hexagonal close-packed (hcp) nickel with different magnetism is calculated by full-potential linearized augmented plane wave method. Based on the calculation ferromagnetic state is found to be the most stable state. The magnetic moment of hcp Ni is calculated and compared to those calculated by different pseudo-potential methods. Furthermore, it is also compared to that of face-centered cubic (fcc) one with the reason discussed

  6. Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride

    KAUST Repository

    Ul Haq, Bakhtiar

    2014-06-01

    By employing the state of art first principles approaches, comprehensive investigations of a very promising hydrogen storage material, Mg 2FeH6 hydride, is presented. To expose its hydrogen storage capabilities, detailed structural, elastic, electronic, optical and dielectric aspects have been deeply analysed. The electronic band structure calculations demonstrate that Mg2FeH6 is semiconducting material. The obtained results of the optical bandgap (4.19 eV) also indicate that it is a transparent material for ultraviolet light, thus demonstrating its potential for optoelectronics application. The calculated elastic properties reveal that Mg2FeH6 is highly stiff and stable hydride. Finally, the calculated hydrogen (H2) storage capacity (5.47 wt.%) within a reasonable formation energy of -78 kJ mol-1, at room temperature, can be easily achievable, thus making Mg2FeH6 as potential material for practical H2 storage applications. Copyright © 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

  7. Convexity of the effective potential

    International Nuclear Information System (INIS)

    Haymaker, R.W.; Perez-Mercader, J.

    1978-01-01

    The effective potential V(phi) in field theories is a convex function of phi. V(lambda phi 1 + (1 - lambda)phi 2 ) less than or equal to lambdaV(phi 1 ) + (1 - lambda)V(phi 2 ), 0 less than or equal to lambda less than or equal to 1, all phi 1 , phi 2 . A linear interpolation of V(phi) is always larger than or equal to V(phi). There are numerous examples in the tree approximation and in perturbation theory for which this is not the case, the most notorious example being the double dip potential. More complete solutions may or may not show this property automatically. However, a non-convex V(phi) simply indicates that an unstable vacuum state was used in implementing the definition of V(phi). A strict definition will instruct one to replace V(phi) with its linear interpolation in such a way as to make it convex. (Alternatively one can just as well take the view that V(phi) is undefined in these domains.) In this note, attention is called to a very simple argument for convexity based on a construction described by H. Callen in his classic book Thermodynamics

  8. Potential calculation of rural settlements consolidation: a case study of Tianchang City in Anhui Province

    Science.gov (United States)

    Zhao, Xiaofeng; Huang, Xianjin; Li, Li; Fan, Jing

    2011-02-01

    Rural settlements consolidation plays an important role for improving the rural residential habitation, and increasing the intensive land use. This paper aims to analyze the current situation, features and problems of rural settlements, and calculate the theoretical and realistic potential of rural settlements consolidation in Tianchang City, in order to provide references for new round of land use planning. Methods of field survey, hierarchy analysis, land targets per capita, modified coefficient on limited conditions and GIS is employed. The results indicate that: (1) The total area of rural settlements was 15,496.31hm2 in 2005, and the area of rural settlements per capita was 332.66m2, far more than standard of 150m2. (2) The comprehensive modified coefficient in 15 towns is from 0.47 to 0.96, which indicates the ability and possibility of the realization of theoretical potential. (3) The theoretical potential is 9,746.09 hm2 and the realistic potential is 7,124.94hm2 from 2005 to 2020. (4) The spatial distribution between rate of theoretical potential and realistic potential is incompletely consistent.

  9. Generalized Bloch Theorem for Complex Periodic Potentials - A Powerful Application to Quantum Transport Calculations

    International Nuclear Information System (INIS)

    Zhang, Xiaoguang; Varga, Kalman; Pantelides, Sokrates T

    2007-01-01

    Band-theoretic methods with periodically repeated supercells have been a powerful approach for ground-state electronic structure calculations, but have not so far been adapted for quantum transport problems with open boundary conditions. Here we introduce a generalized Bloch theorem for complex periodic potentials and use a transfer-matrix formulation to cast the transmission probability in a scattering problem with open boundary conditions in terms of the complex wave vectors of a periodic system with absorbing layers, allowing a band technique for quantum transport calculations. The accuracy and utility of the method is demonstrated by the model problems of the transmission of an electron over a square barrier and the scattering of a phonon in an inhomogeneous nanowire. Application to the resistance of a twin boundary in nanocrystalline copper yields excellent agreement with recent experimental data

  10. Taming infrared divergences in the effective potential

    Energy Technology Data Exchange (ETDEWEB)

    Elias-Miro, J. [IFAE, Univ. Autonoma de Barcelona (Spain); Universitat Autonoma de Barcelona (Spain). Dept. de Fisica; Espinosa, J.R. [IFAE, Univ. Autonoma de Barcelona (Spain); ICREA, Institucio Catalana de Recerca i Estudis Avancats, Barcelona (Spain); Konstandin, T. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2014-06-15

    The Higgs effective potential in the Standard Model (SM), calculated perturbatively, generically suffers from infrared (IR) divergences when the (field-dependent) tree-level mass of the Goldstone bosons goes to zero. Such divergences can affect both the potential and its first derivative and become worse with increasing loop order. In this paper we show that these IR divergences are spurious, we perform a simple resummation of all IR-problematic terms known (up to three loops) and explain how to extend the resummation to cure all such divergences to any order. The method is of general applicability and would work in scenarios other than the SM. Our discussion has some bearing on a scenario recently proposed as a mechanism for gauge mediation of scale breaking in the ultraviolet, in which it is claimed that the low-energy Higgs potential is non-standard. We argue that all non-decoupling effects from the heavy sector can be absorbed in the renormalization of low-energy parameters leading to a SM-like effective theory.

  11. Taming infrared divergences in the effective potential

    International Nuclear Information System (INIS)

    Elias-Miro, J.; Konstandin, T.

    2014-06-01

    The Higgs effective potential in the Standard Model (SM), calculated perturbatively, generically suffers from infrared (IR) divergences when the (field-dependent) tree-level mass of the Goldstone bosons goes to zero. Such divergences can affect both the potential and its first derivative and become worse with increasing loop order. In this paper we show that these IR divergences are spurious, we perform a simple resummation of all IR-problematic terms known (up to three loops) and explain how to extend the resummation to cure all such divergences to any order. The method is of general applicability and would work in scenarios other than the SM. Our discussion has some bearing on a scenario recently proposed as a mechanism for gauge mediation of scale breaking in the ultraviolet, in which it is claimed that the low-energy Higgs potential is non-standard. We argue that all non-decoupling effects from the heavy sector can be absorbed in the renormalization of low-energy parameters leading to a SM-like effective theory.

  12. Determination of a silane intermolecular force field potential model from an ab initio calculation

    International Nuclear Information System (INIS)

    Li, Arvin Huang-Te; Chao, Sheng D.; Chang, Chien-Cheng

    2010-01-01

    Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.

  13. Potential Indoor Worker Exposure From Handling Area Leakage: Dose Calculation Methodology and Example Consequence Analysis

    International Nuclear Information System (INIS)

    Nes, Razvan; Benke, Roland R.

    2008-01-01

    The U.S. Department of Energy (DOE) is currently considering design options for preclosure facilities in a license application for a geologic repository for spent nuclear fuel and high-level radioactive waste at Yucca Mountain, Nevada. The Center for Nuclear Waste Regulatory Analyses (CNWRA) developed the PCSA Tool Version 3.0.0 software for the U.S. Nuclear Regulatory Commission (NRC) to aid in the regulatory review of a potential DOE license application. The objective of this paper is to demonstrate PCSA Tool modeling capabilities (i.e., a generic two-compartment, mass-balance model) for estimating radionuclide concentrations in air and radiological dose consequences to indoor workers in a control room from potential leakage of radioactively contaminated air from an adjacent handling area. The presented model computes internal and external worker doses from inhalation and submersion in a finite cloud of contaminated air in the control room and augments previous capabilities for assessing indoor worker dose. As a complement to the example event sequence frequency analysis in the companion paper, example consequence calculations are presented in this paper for the postulated event sequence. In conclusion: this paper presents a model for estimating radiological doses to indoor workers for the leakage of airborne radioactive material from handling areas. Sensitivity of model results to changes in various input parameters was investigated via illustrative example calculations. Indoor worker dose estimates were strongly dependent on the duration of worker exposure and the handling-area leakage flow rate. In contrast, doses were not very sensitive to handling-area exhaust ventilation flow rates. For the presented example, inhalation was the dominant radiological dose pathway. The two companion papers demonstrate independent analysis capabilities of the regulator for performing confirmatory calculations of frequency and consequence, which assist the assessment of worker

  14. The tree-alpha Faddeev calculation on 12C bound states with a Pauli correct alpha-alpha potential

    International Nuclear Information System (INIS)

    Kamada, Hiroyuki; Oryu, Shinsho

    1986-01-01

    The three-alpha model of 12 C is investigated by the Faddeev formalism with the UIM alpha-alpha potential, in which the Pauli effect between two-alpha system was taken into account adequately. The potential can reproduce the on- and off-shell effects of the alpha-alpha interaction by the rank-4 separable type for the S-wave, the rank-3 one for the D-wave, and the rank-2 one for the G-wave, in which two of the ranks in the S-wave, and one in the D-wave are prepared to eliminate the Pauli forbidden states. We obtained three even states J π = 0 + , 2 + , 4 + , and two odd states 1 - , 3 - , below the alpha- 8 Be(0 + g.s) threshold energy. The even parity states gain larger binding energies than those which have been obtained by former Faddeev calculation with the rank-1 Kukulin and Neudatchin (KN) potential. On the other hand, for the odd parity states, we obtained smaller binding energies than the former one. It is found that our Faddeev calculation with the UIM potential does not miss any important low-lying levels of 12 C, in which any spurious states do not appear. (author)

  15. Development of calculation system for decontamination effect, CDE

    International Nuclear Information System (INIS)

    Satoh, Daiki; Kojima, Kensuke; Oizumi, Akito; Matsuda, Norihiro; Kugo, Teruhiko; Sakamoto, Yukio; Endo, Akira; Okajima, Shigeaki

    2012-08-01

    Large amount of radionuclides had been discharged to environment in the accident of the Tokyo Electric Power Company Fukushima Daiichi Nuclear Power Plant caused by the 2011 off the Pacific coast of Tohoku Earthquake. The radionuclides deposited on the ground elevate dose rates in large area around the Fukushima site. For the reduction of the dose rate and recovery of the environment, decontamination based on a rational plan is an important and urgent subject. A computer software, named CDE (Calculation system for Decontamination Effect), has been developed to support planning the decontamination. CDE calculates the dose rates before the decontamination by using a database of dose contributions by radioactive cesium. The decontamination factor is utilized in the prediction of the dose rates after the decontamination, and dose rate reduction factor is evaluated to express the decontamination effect. The results are visualized on the image of a target zone with color map. In this paper, the overview of the software and the dose calculation method are reported. The comparison with the calculation results by a three-dimensional radiation transport code PHITS is also presented. In addition, the source code of the dose calculation program and user's manual of CDE are attached as appendices. (author)

  16. AB INITIO calculations of magneto-optical effects

    Czech Academy of Sciences Publication Activity Database

    Kuneš, Jan; Oppeneer, P. M.

    2002-01-01

    Roč. 2, - (2002), s. 141-146 ISSN 1346-7948 R&D Projects: GA AV ČR IAA1010214 Institutional research plan: CEZ:AV0Z1010914 Keywords : electronic structure * ab initio calculation * polar magneto-optical Kerr effect * transitiom metal * uranium intermetallics * CrO 2 Subject RIV: BM - Solid Matter Physics ; Magnetism

  17. LTRACK: Beam-transport calculation including wakefield effects

    International Nuclear Information System (INIS)

    Chan, K.C.D.; Cooper, R.K.

    1988-01-01

    LTRACK is a first-order beam-transport code that includes wakefield effects up to quadrupole modes. This paper will introduce the readers to this computer code by describing the history, the method of calculations, and a brief summary of the input/output information. Future plans for the code will also be described

  18. Calculated ionisation potentials to determine the oxidation of vanillin precursors by lignin peroxidase.

    OpenAIRE

    Have, ten, R.; Rietjens, I.M.C.M.; Hartmans, S.; Swarts, H.J.; Field, J.A.

    1998-01-01

    In view of the biocatalytic production of vanillin, this research focused on the lignin peroxidase (LiP) catalysed oxidation of naturally occurring phenolic derivatives: O-methyl ethers, O-acetyl esters, and O-glucosyl ethers. The ionisation potential (IP) of a series of model compounds was calculated and compared to their experimental conversion by LiP, defining a relative IP threshold of approximately 9.0 eV. Based on this threshold value only the O-acetyl esters and glucosides of isoeugeno...

  19. Calculation of high-dimensional fission-fusion potential-energy surfaces in the SHE region

    International Nuclear Information System (INIS)

    Moeller, Peter; Sierk, Arnold J.; Ichikawa, Takatoshi; Iwamoto, Akira

    2004-01-01

    We calculate in a macroscopic-microscopic model fission-fusion potential-energy surfaces relevant to the analysis of heavy-ion reactions employed to form heavy-element evaporation residues. We study these multidimensional potential-energy surfaces both inside and outside the touching point.Inside the point of contact we define the potential on a multi-million-point grid in 5D deformation space where elongation, merging projectile and target spheroidal shapes, neck radius and projectile/target mass asymmetry are independent shape variables. The same deformation space and the corresponding potential-energy surface also describe the shape evolution from the nuclear ground-state to separating fragments in fission, and the fast-fission trajectories in incomplete fusion.For separated nuclei we study the macroscopic-microscopic potential energy, that is the ''collision surface'' between a spheroidally deformed target and a spheroidally deformed projectile as a function of three coordinates which are: the relative location of the projectile center-of-mass with respect to the target center-of-mass and the spheroidal deformations of the target and the projectile. We limit our study to the most favorable relative positions of target and projectile, namely that the symmetry axes of the target and projectile are collinear

  20. Effective source approach to self-force calculations

    International Nuclear Information System (INIS)

    Vega, Ian; Wardell, Barry; Diener, Peter

    2011-01-01

    Numerical evaluation of the self-force on a point particle is made difficult by the use of delta functions as sources. Recent methods for self-force calculations avoid delta functions altogether, using instead a finite and extended 'effective source' for a point particle. We provide a review of the general principles underlying this strategy, using the specific example of a scalar point charge moving in a black hole spacetime. We also report on two new developments: (i) the construction and evaluation of an effective source for a scalar charge moving along a generic orbit of an arbitrary spacetime, and (ii) the successful implementation of hyperboloidal slicing that significantly improves on previous treatments of boundary conditions used for effective-source-based self-force calculations. Finally, we identify some of the key issues related to the effective source approach that will need to be addressed by future work.

  1. Effect size estimates: current use, calculations, and interpretation.

    Science.gov (United States)

    Fritz, Catherine O; Morris, Peter E; Richler, Jennifer J

    2012-02-01

    The Publication Manual of the American Psychological Association (American Psychological Association, 2001, American Psychological Association, 2010) calls for the reporting of effect sizes and their confidence intervals. Estimates of effect size are useful for determining the practical or theoretical importance of an effect, the relative contributions of factors, and the power of an analysis. We surveyed articles published in 2009 and 2010 in the Journal of Experimental Psychology: General, noting the statistical analyses reported and the associated reporting of effect size estimates. Effect sizes were reported for fewer than half of the analyses; no article reported a confidence interval for an effect size. The most often reported analysis was analysis of variance, and almost half of these reports were not accompanied by effect sizes. Partial η2 was the most commonly reported effect size estimate for analysis of variance. For t tests, 2/3 of the articles did not report an associated effect size estimate; Cohen's d was the most often reported. We provide a straightforward guide to understanding, selecting, calculating, and interpreting effect sizes for many types of data and to methods for calculating effect size confidence intervals and power analysis.

  2. Calculated ionisation potentials determine the oxidation of vanillin precursors by lignin peroxidase.

    Science.gov (United States)

    ten Have, R; Rietjens, I M; Hartmans, S; Swarts, H J; Field, J A

    1998-07-03

    In view of the biocatalytic production of vanillin, this research focused on the lignin peroxidase (LiP) catalysed oxidation of naturally occurring phenolic derivatives: O-methyl ethers, O-acetyl esters, and O-glucosyl ethers. The ionisation potential (IP) of a series of model compounds was calculated and compared to their experimental conversion by LiP, defining a relative IP threshold of approximately 9.0 eV. Based on this threshold value only the O-acetyl esters and glucosides of isoeugenol and coniferyl alcohol would be potential LiP substrates. Both O-acetyl esters were tested and were shown to be converted to O-acetyl vanillin in molar yields of 51.8 and 2.3%, respectively.

  3. Effects of scattering anisotropy approximation in multigroup radiation shielding calculations

    International Nuclear Information System (INIS)

    Altiparmakov, D.

    1983-01-01

    Expansion of the scattering cross sections into Legendre series is the usual way of solving neutron transport problems. Because of the large space gradients of the neutron flux, the effects of that approximation become especially remarkable in the radiation shielding calculations. In this paper, a method taking into account the scattering anisotropy is presented. From the point od view of the accuracy and computing rate, the optimal approximation of the scattering anisotropy is established for the basic protective materials on the basis of simple problem calculations. (author)

  4. General theory for calculating disorder-averaged Green's function correlators within the coherent potential approximation

    Science.gov (United States)

    Zhou, Chenyi; Guo, Hong

    2017-01-01

    We report a diagrammatic method to solve the general problem of calculating configurationally averaged Green's function correlators that appear in quantum transport theory for nanostructures containing disorder. The theory treats both equilibrium and nonequilibrium quantum statistics on an equal footing. Since random impurity scattering is a problem that cannot be solved exactly in a perturbative approach, we combine our diagrammatic method with the coherent potential approximation (CPA) so that a reliable closed-form solution can be obtained. Our theory not only ensures the internal consistency of the diagrams derived at different levels of the correlators but also satisfies a set of Ward-like identities that corroborate the conserving consistency of transport calculations within the formalism. The theory is applied to calculate the quantum transport properties such as average ac conductance and transmission moments of a disordered tight-binding model, and results are numerically verified to high precision by comparing to the exact solutions obtained from enumerating all possible disorder configurations. Our formalism can be employed to predict transport properties of a wide variety of physical systems where disorder scattering is important.

  5. The K + - Nucleus Microscopic Optical Potential and Calculations of the Corresponding Differential Elastic and Total Reaction Cross Sections

    International Nuclear Information System (INIS)

    Zemlyanaya, E.V.; Lukyanov, K.V.; Lukyanov, V.K.; Hanna, K.M.

    2009-01-01

    The microscopic optical potential (OP) is calculated for the K+-meson scattering on the 12 C and 40 Ca nuclei at intermediate energies. This potential has no free parameters and based on the known kaon-nucleon amplitude and nuclear density distribution functions. Then, the Klein-Gordon equation is written in the form of the relativistic Schrodinger equation where terms quadratic in the potential was estimated can be neglected. The latter equations adapted to the considered task and solved numerically. The effect of revitalization is shown to play a significant role. A good agreement with the experimental data on differential elastic cross sections is obtained. However, to explain the data on total reaction cross sections the additional surface term of OP was introduced to account for influence of the peripheral nuclear reaction channels

  6. Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

    Science.gov (United States)

    Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

    2004-09-22

    Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

  7. Effective connectivity reveals strategy differences in an expert calculator.

    Directory of Open Access Journals (Sweden)

    Ludovico Minati

    Full Text Available Mathematical reasoning is a core component of cognition and the study of experts defines the upper limits of human cognitive abilities, which is why we are fascinated by peak performers, such as chess masters and mental calculators. Here, we investigated the neural bases of calendrical skills, i.e. the ability to rapidly identify the weekday of a particular date, in a gifted mental calculator who does not fall in the autistic spectrum, using functional MRI. Graph-based mapping of effective connectivity, but not univariate analysis, revealed distinct anatomical location of "cortical hubs" supporting the processing of well-practiced close dates and less-practiced remote dates: the former engaged predominantly occipital and medial temporal areas, whereas the latter were associated mainly with prefrontal, orbitofrontal and anterior cingulate connectivity. These results point to the effect of extensive practice on the development of expertise and long term working memory, and demonstrate the role of frontal networks in supporting performance on less practiced calculations, which incur additional processing demands. Through the example of calendrical skills, our results demonstrate that the ability to perform complex calculations is initially supported by extensive attentional and strategic resources, which, as expertise develops, are gradually replaced by access to long term working memory for familiar material.

  8. DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells

    Science.gov (United States)

    El Mahdy, A. M.; Halim, Shimaa Abdel; Taha, H. O.

    2018-05-01

    Density functional theory (DFT) and time-dependent DFT calculations have been employed to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin -fullerene complexes in order to investigate the geometries, electronic structures, the density of states, non-linear optical properties (NLO), IR-vis spectra, molecular electrostatic potential contours, and electrophilicity. To calculate the excited states of the tetraphenyl porphyrin analogs, time-dependent density functional theory (TD-DFT) are used. Their UV-vis spectra were also obtained and a comparison with available experimental and theoretical results is included. The results reveal that the metal and the tertiary butyl groups of the dyes are electron donors, and the tetraphenylporphyrin rings are electron acceptors. The HOMOs of the dyes fall within the (TiO2)60 and Ti38O76 band gaps and support the issue of typical interfacial electron transfer reaction. The resulting potential drop of Mn-TPP-C60 increased by ca. 3.50% under the effect of the tertiary butyl groups. The increase in the potential drop indicates that the tertiary butyl complexes could be a better choice for the strong operation of the molecular rectifiers. The introduction of metal atom and tertiary butyl groups to the tetraphenyl porphyrin moiety leads to a stronger response to the external electric field and induces higher photo-to-current conversion efficiency. This also shifts the absorption in the dyes and makes them potential candidates for harvesting light in the entire visible and near IR region for photovoltaic applications.

  9. The critical role of logarithmic transformation in Nernstian equilibrium potential calculations.

    Science.gov (United States)

    Sawyer, Jemima E R; Hennebry, James E; Revill, Alexander; Brown, Angus M

    2017-06-01

    The membrane potential, arising from uneven distribution of ions across cell membranes containing selectively permeable ion channels, is of fundamental importance to cell signaling. The necessity of maintaining the membrane potential may be appreciated by expressing Ohm's law as current = voltage/resistance and recognizing that no current flows when voltage = 0, i.e., transmembrane voltage gradients, created by uneven transmembrane ion concentrations, are an absolute requirement for the generation of currents that precipitate the action and synaptic potentials that consume >80% of the brain's energy budget and underlie the electrical activity that defines brain function. The concept of the equilibrium potential is vital to understanding the origins of the membrane potential. The equilibrium potential defines a potential at which there is no net transmembrane ion flux, where the work created by the concentration gradient is balanced by the transmembrane voltage difference, and derives from a relationship describing the work done by the diffusion of ions down a concentration gradient. The Nernst equation predicts the equilibrium potential and, as such, is fundamental to understanding the interplay between transmembrane ion concentrations and equilibrium potentials. Logarithmic transformation of the ratio of internal and external ion concentrations lies at the heart of the Nernst equation, but most undergraduate neuroscience students have little understanding of the logarithmic function. To compound this, no current undergraduate neuroscience textbooks describe the effect of logarithmic transformation in appreciable detail, leaving the majority of students with little insight into how ion concentrations determine, or how ion perturbations alter, the membrane potential. Copyright © 2017 the American Physiological Society.

  10. Improved effective potential by nonlinear canonical transformations

    International Nuclear Information System (INIS)

    Ritschel, U.

    1990-01-01

    We generalize the familiar gaussian-effective-potential formalism to a class of non-gaussian trial states. With the help of exact nonlinear canonical transformations, expectation values can be calculated analytically and in closed form. A detailed description of our method, particularly for quadratic and cubic transformations, and of the related renormalization procedure is given. Applications to φ 4 -models in various dimensionalities are treated. We find the expected critical behaviour in two space-time dimensions. In three and four dimensions we observe instabilities which go back the incompleteness of the gaussian-based renormalization. In the appendices it is shown that the quadratic transformation leads to a coherent state in a certain limiting case, and the generalization to systems at finite temperature is performed. (orig.)

  11. Causality and relativistic effects in intranuclear cascade calculations

    International Nuclear Information System (INIS)

    Kodama, T.; Duarte, S.B.; Chung, K.C.; Donangelo, R.J.; Nazareth, R.A.M.S.

    1983-01-01

    Relativistic effects in high energy nuclear collisions, when non-invariance of simultaneity is taken into account, are studied. It is shown that the time ordering of nucleon-nucleon collisions is quite different for different observers, giving in some cases non-invariant final results for intranuclear cascade (INC) calculations. In particular, an example of such a case is shown, in which the INC simulation, depending on the reference frame, presents a kind of density instability caused by a specific time ordering of collision events. A new INC calculation, using a causality preserving scheme, which minimizes this kind of relativistic effect is proposed. It is verified that the causality preserving INC prescription essentially recovers the relativistic invariance. (Author) [pt

  12. Effective Permittivity for FDTD Calculation of Plasmonic Materials

    Directory of Open Access Journals (Sweden)

    James B. Cole

    2012-03-01

    Full Text Available We present a new effective permittivity (EP model to accurately calculate surface plasmons (SPs using the finite-difference time-domain (FDTD method. The computational representation of physical structures with curved interfaces causes inherent errors in FDTD calculations, especially when the numerical grid is coarse. Conventional EP models improve the errors, but they are not effective for SPs because the SP resonance condition determined by the original permittivity is changed by the interpolated EP values. We perform FDTD simulations using the proposed model for an infinitely-long silver cylinder and gold sphere, and the results are compared with Mie theory. Our model gives better accuracy than the conventional staircase and EP models for SPs.

  13. Effectiveness of the current method of calculating member states' contributions

    CERN Document Server

    2002-01-01

    At its Two-hundred and eighty-sixth Meeting of 19 September 2001, the Finance Committee requested the Management to re-assess the effectiveness of the current method of forecasting Net National Income (NNI) for the purposes of calculating the Member States' contributions by comparing the results of the current weighted average method with a method based on a simple arithmetic average. The Finance Committee is invited to take note of this information.

  14. Effect of hemodialysis on intraocular lens power calculation.

    Science.gov (United States)

    Çalışkan, Sinan; Çelikay, Osman; Biçer, Tolga; Aylı, Mehmet Deniz; Gürdal, Canan

    2016-01-01

    To evaluate changes in ocular biometric parameters after hemodialysis (HD) in patients with end-stage renal disease (ESRD). Forty eyes of 40 patients undergoing HD were included in this cross-sectional study. Keratometry (K) readings, white-to-white (WTW) distance, central corneal thickness (CCT), anterior chamber depth (ACD), pupil diameter, lens thickness (LT), axial length (AL), and intraocular lens (IOL) power calculation were measured with Lenstar LS 900 (Haag Streit AG, Koeniz, Switzerland) before and after hemodialysis. Intraocular pressure (IOP) was measured with a non-contact tonometer (Tonopachy NT-530P, Nidek Co., LTD, Tokyo, Japan). Main outcomes were changes in biometric parameters after HD. Reliability of the measurements (intraclass correlation coefficients (ICCs)) and the effect size (Cohen's d) were also calculated. Mean difference in AL before and after HD was -0.041 ± 0.022 mm with ICCs > 0.90 (p  0.90 (p = 0.041 and Cohen's d = 0.20). Hemodialysis had no significant effect on K readings, WTW distance, CCT, ACD, LT, or IOP. Axial length and pupil diameter increase after HD with small effect size, while HD does not significantly affect IOL power calculations.

  15. Calculating Cluster Masses via the Sunyaev-Zel'dovich Effect

    Science.gov (United States)

    Lindley, Ashley; Landry, D.; Bonamente, M.; Joy, M.; Bulbul, E.; Carlstrom, J. E.; Culverhouse, T. L.; Gralla, M.; Greer, C.; Hawkins, D.; Lamb, J. W.; Leitch, E. M.; Marrone, D. P.; Miller, A.; Mroczkowski, T.; Muchovej, S.; Plagge, T.; Woody, D.

    2012-05-01

    Accurate measurements of the total mass of galaxy clusters are key for measuring the cluster mass function and therefore investigating the evolution of the universe. We apply two new methods to measure cluster masses for five galaxy clusters contained within the Brightest Cluster Sample (BCS), an X-ray luminous statistically complete sample of 35 clusters at z=0.15-0.30. These methods distinctively use only observations of the Sunyaev-Zel'dovich (SZ) effect, for which the brightness is redshift independent. At the low redshifts of the BCS, X-ray observations can easily be used to determine cluster masses, providing convenient calibrators for our SZ mass calculations. These clusters have been observed with the Sunyaev-Zel'dovich Array (SZA), an interferometer that is part of the Combined Array for Research in Millimeter-wave Astronomy (CARMA) that has been optimized for accurate measurement of the SZ effect in clusters of galaxies at 30 GHz. One method implements a scaling relation that relates the integrated pressure, Y, as determined by the SZ observations to the mass of the cluster calculated via optical weak lensing. The second method makes use of the Virial theorem to determine the mass given the integrated pressure of the cluster. We find that masses calculated utilizing these methods within a radius r500 are consistent with X-ray masses, calculated by manipulating the surface brightness and temperature data within the same radius, thus concluding that these are viable methods for the determination of cluster masses via the SZ effect. We present preliminary results of our analysis for five galaxy clusters.

  16. Pade approximants and the calculation of effective interactions

    International Nuclear Information System (INIS)

    Schucan, T.H.

    1975-01-01

    It is known that the series expansion of the effective interaction in nuclei diverges in practical applications due to the occurrence of low lying collective states. An approximation scheme which can be used to overcome the difficulties connected with this divergence is reviewed and it is shown that a continued fraction expansion can be used to calculate the eigenstate that has the larger overlap with the model space. An extension of this method is obtained by using Pade approximants (P.A.) which are then applied to the effective interaction, and to related matrices and matrix elements. Mathematical properties of the P.A. are discussed in light of these applications. 7 figures

  17. Neutron flux shape effects in large fast reactor safety calculations

    International Nuclear Information System (INIS)

    Galati, A.; Loizzo, P.; Musco, A.

    1978-01-01

    Three classes of accidents in a large fast reactor were studied by the two-dimensional core dynamics code NADYP-2. A Modified version of the code, including a point kinetics module, allowed comparison between 2D and 0D power, reactivity and temperature histories. A strong shape effect was evidenced by these calculations in the boiling phase of LOF accidents as well as in the accident generated by control rod removal. Some future possibilities of by passing the consequences of this effect are indicated

  18. User effects on the transient system code calculations. Final report

    International Nuclear Information System (INIS)

    Aksan, S.N.; D'Auria, F.

    1995-01-01

    Large thermal-hydraulic system codes are widely used to perform safety and licensing analyses of nuclear power plants to optimize operational procedures and the plant design itself. Evaluation of the capabilities of these codes are accomplished by comparing the code predictions with the measured experimental data obtained from various types of separate effects and integral test facilities. In recent years, some attempts have been made to establish methodologies to evaluate the accuracy and the uncertainty of the code predictions and consequently judgement on the acceptability of the codes. In none of the methodologies has the influence of the code user on the calculated results been directly addressed. In this paper, the results of the investigations on the user effects for the thermal-hydraulic transient system codes is presented and discussed on the basis of some case studies. The general findings of the investigations show that in addition to user effects, there are other reasons that affect the results of the calculations and which are hidden under user effects. Both the hidden factors and the direct user effects are discussed in detail and general recommendations and conclusions are presented to control and limit them

  19. Effective potential models for hadrons

    International Nuclear Information System (INIS)

    Lucha, W.

    1995-12-01

    The aim of these lectures is to give a self-contained introduction to nonrelativistic potential models, to their formulation as well as to their possible applications. At the price of some lack of (in a mathematical sense) rigorous derivations, we try to give a feeling and understanding for the simplest conceivable method to extract the explicit form of the forces acting between quarks from the interplay between experimental observations and theoretical considerations. According to this spirit, we demonstrate, in detail, how to obtain the underlying Hamiltonian and how to determine the Lorentz structure of the quark-(anti-)quark interaction potential from well-established experimental facts. (author)

  20. 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.

  1. 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.

  2. On calculation of the electrostatic potential of a phosphatidylinositol phosphate-containing phosphatidylcholine lipid membrane accounting for membrane dynamics.

    Directory of Open Access Journals (Sweden)

    Jonathan C Fuller

    Full Text Available Many signaling events require the binding of cytoplasmic proteins to cell membranes by recognition of specific charged lipids, such as phosphoinositol-phosphates. As a model for a protein-membrane binding site, we consider one charged phosphoinositol phosphate (PtdIns(3P embedded in a phosphatidylcholine bilayer. As the protein-membrane binding is driven by electrostatic interactions, continuum solvent models require an accurate representation of the electrostatic potential of the phosphoinositol phosphate-containing membrane. We computed and analyzed the electrostatic potentials of snapshots taken at regular intervals from molecular dynamics simulations of the bilayer. We observe considerable variation in the electrostatic potential of the bilayer both along a single simulation and between simulations performed with the GAFF or CHARMM c36 force fields. However, we find that the choice of GAFF or CHARMM c36 parameters has little effect on the electrostatic potential of a given configuration of the bilayer with a PtdIns(3P embedded in it. From our results, we propose a remedian averaging method for calculating the electrostatic potential of a membrane system that is suitable for simulations of protein-membrane binding with a continuum solvent model.

  3. Sensitivity testing of the model set-up used for calculation of photochemical ozone creation potentials (POCP) under European conditions

    Energy Technology Data Exchange (ETDEWEB)

    Altenstedt, J.; Pleijel, K.

    1998-02-01

    Photochemical Ozone Creation Potentials (POCP) is a method to rank VOC, relative to other VOC, according to their ability to produce ground level ozone. To obtain POCP values valid under European conditions, a critical analysis of the POCP concept has been performed using the IVL photochemical trajectory model. The critical analysis has concentrated on three VOC (ethene, n-butane and o-xylene) and has analysed the effect on their POCP values when different model parameters were varied. The three species were chosen because of their different degradation mechanisms in the atmosphere and thus their different abilities to produce ozone. The model parameters which have been tested include background emissions, initial concentrations, dry deposition velocities, the features of the added point source and meteorological parameters. The critical analysis shows that the background emissions of NO{sub x} and VOC have a critical impact on the POCP values. The hour of the day for the point source emission also shows a large influence on the POCP values. Other model parameters which have been studied have not shown such large influence on the POCP values. Based on the critical analysis a model set-up for calculation of POCP is defined. The variations in POCP values due to changes in the background emissions of NO{sub x} and VOC are so large that they can not be disregarded in the calculation of POCP. It is recommended to calculate POCP ranges based on the extremes in POCP values instead of calculating site specific POCP values. Four individual emission scenarios which produced the extremes in POCP values in the analysis have been selected for future calculation of POCP ranges. The scenarios are constructed based on the emissions in Europe and the resulting POCP ranges are thus intended to be applicable within Europe 67 refs, 61 figs, 16 tabs

  4. A comparison of estimated and calculated effective porosity

    Science.gov (United States)

    Stephens, Daniel B.; Hsu, Kuo-Chin; Prieksat, Mark A.; Ankeny, Mark D.; Blandford, Neil; Roth, Tracy L.; Kelsey, James A.; Whitworth, Julia R.

    Effective porosity in solute-transport analyses is usually estimated rather than calculated from tracer tests in the field or laboratory. Calculated values of effective porosity in the laboratory on three different textured samples were compared to estimates derived from particle-size distributions and soil-water characteristic curves. The agreement was poor and it seems that no clear relationships exist between effective porosity calculated from laboratory tracer tests and effective porosity estimated from particle-size distributions and soil-water characteristic curves. A field tracer test in a sand-and-gravel aquifer produced a calculated effective porosity of approximately 0.17. By comparison, estimates of effective porosity from textural data, moisture retention, and published values were approximately 50-90% greater than the field calibrated value. Thus, estimation of effective porosity for chemical transport is highly dependent on the chosen transport model and is best obtained by laboratory or field tracer tests. Résumé La porosité effective dans les analyses de transport de soluté est habituellement estimée, plutôt que calculée à partir d'expériences de traçage sur le terrain ou au laboratoire. Les valeurs calculées de la porosité effective au laboratoire sur trois échantillons de textures différentes ont été comparées aux estimations provenant de distributions de taille de particules et de courbes caractéristiques sol-eau. La concordance était plutôt faible et il semble qu'il n'existe aucune relation claire entre la porosité effective calculée à partir des expériences de traçage au laboratoire et la porosité effective estimée à partir des distributions de taille de particules et de courbes caractéristiques sol-eau. Une expérience de traçage de terrain dans un aquifère de sables et de graviers a fourni une porosité effective calculée d'environ 0,17. En comparaison, les estimations de porosité effective de données de

  5. Moment methods with effective nuclear Hamiltonians; calculations of radial moments

    International Nuclear Information System (INIS)

    Belehrad, R.H.

    1981-02-01

    A truncated orthogonal polynomial expansion is used to evaluate the expectation value of the radial moments of the one-body density of nuclei. The expansion contains the configuration moments, , , and 2 >, where R/sup (k)/ is the operator for the k-th power of the radial coordinate r, and H is the effective nuclear Hamiltonian which is the sum of the relative kinetic energy operator and the Bruckner G matrix. Configuration moments are calculated using trace reduction formulae where the proton and neutron orbitals are treated separately in order to find expectation values of good total isospin. The operator averages are taken over many-body shell model states in the harmonic oscillator basis where all particles are active and single-particle orbitals through six major shells are included. The radial moment expectation values are calculated for the nuclei 16 O, 40 Ca, and 58 Ni and find that is usually the largest term in the expansion giving a large model space dependence to the results. For each of the 3 nuclei, a model space is found which gives the desired rms radius and then we find that the other 5 lowest moments compare favorably with other theoretical predictions. Finally, we use a method of Gordon (5) to employ the lowest 6 radial moment expectation values in the calculation of elastic electron scattering from these nuclei. For low to moderate momentum transfer, the results compare favorably with the experimental data

  6. Calculation of β-effective of a molten salt reactor

    International Nuclear Information System (INIS)

    Hirakawa, N.; Sakaba, H.

    1987-01-01

    A method to calculate the β eff of a molten salt reactor was developed taking the effect of the flow of the molten salt into account. The method was applied to the 1000MW MSR design made by ORNL. The change in β eff due to the change in the residence time outside of the core of the fuel salt and to the change in the flow velocity when the total amount of the fuel salt is kept constant were investigated. It was found that β eff was reduced to 47.9% of the value when the fuel salt is at rest for the present design. (author)

  7. Effective potential in Lorentz-breaking field theory models

    Energy Technology Data Exchange (ETDEWEB)

    Baeta Scarpelli, A.P. [Centro Federal de Educacao Tecnologica, Nova Gameleira Belo Horizonte, MG (Brazil); Setor Tecnico-Cientifico, Departamento de Policia Federal, Belo Horizonte, MG (Brazil); Brito, L.C.T. [Universidade Federal de Lavras, Departamento de Fisica, Lavras, MG (Brazil); Felipe, J.C.C. [Universidade Federal de Lavras, Departamento de Fisica, Lavras, MG (Brazil); Universidade Federal dos Vales do Jequitinhonha e Mucuri, Instituto de Engenharia, Ciencia e Tecnologia, Veredas, Janauba, MG (Brazil); Nascimento, J.R.; Petrov, A.Yu. [Universidade Federal da Paraiba, Departamento de Fisica, Joao Pessoa, Paraiba (Brazil)

    2017-12-15

    We calculate explicitly the one-loop effective potential in different Lorentz-breaking field theory models. First, we consider a Yukawa-like theory and some examples of Lorentz-violating extensions of scalar QED. We observe, for the extended QED models, that the resulting effective potential converges to the known result in the limit in which Lorentz symmetry is restored. Besides, the one-loop corrections to the effective potential in all the cases we study depend on the background tensors responsible for the Lorentz-symmetry violation. This has consequences for physical quantities like, for example, in the induced mass due to the Coleman-Weinberg mechanism. (orig.)

  8. Electronic structure of molecules using relativistic effective core potentials

    International Nuclear Information System (INIS)

    Hay, P.J.

    1983-01-01

    In this review an approach is outlined for studying molecules containing heavy atoms with the use of relativistic effective core potentials (RECP's). These potentials play the dual roles of (1) replacing the chemically-inert core electrons and (2) incorporating the mass velocity and Darwin term into a one-electron effective potential. This reduces the problem to a valence-electron problem and avoids computation of additional matrix elements involving relativistic operators. The spin-orbit effects are subsequently included using the molecular orbitals derived from the RECP calculation as a basis

  9. Effective potential in Lorentz-breaking field theory models

    International Nuclear Information System (INIS)

    Baeta Scarpelli, A.P.; Brito, L.C.T.; Felipe, J.C.C.; Nascimento, J.R.; Petrov, A.Yu.

    2017-01-01

    We calculate explicitly the one-loop effective potential in different Lorentz-breaking field theory models. First, we consider a Yukawa-like theory and some examples of Lorentz-violating extensions of scalar QED. We observe, for the extended QED models, that the resulting effective potential converges to the known result in the limit in which Lorentz symmetry is restored. Besides, the one-loop corrections to the effective potential in all the cases we study depend on the background tensors responsible for the Lorentz-symmetry violation. This has consequences for physical quantities like, for example, in the induced mass due to the Coleman-Weinberg mechanism. (orig.)

  10. Effective pair potentials for spherical nanoparticles

    International Nuclear Information System (INIS)

    Van Zon, Ramses

    2009-01-01

    An effective description for rigid spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while the distribution of points inside the nanoparticles is taken to be spherically symmetric and smooth. The resulting effective pair interactions between a nanoparticle and a point particle, as well as between two nanoparticles, are then given by spherically symmetric potentials. If overlap between particles is allowed, as can occur for some forms of the pair potentials, the effective potential generally has non-analytic points. It is shown that for each effective potential the expressions for different overlapping cases can be written in terms of one analytic auxiliary potential. Even when only non-overlapping situations are possible, the auxiliary potentials facilitate the formulation of the effective potentials. Effective potentials for hollow nanoparticles (appropriate e.g. for buckyballs) are also considered and shown to be related to those for solid nanoparticles. For hollow nanoparticles overlap is more physical, since this covers the case of a smaller particle embedded in a larger, hollow nanoparticle. Finally, explicit expressions are given for the effective potentials derived from basic pair potentials of power law and exponential form, as well as from the commonly used London–van der Waals, Morse, Buckingham, and Lennard-Jones potentials. The applicability of the latter is demonstrated by comparison with an atomic description of nanoparticles with an internal face centered cubic structure

  11. Self-consistent density functional calculation of the image potential at a metal surface

    International Nuclear Information System (INIS)

    Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

    2007-01-01

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

  12. Self-consistent density functional calculation of the image potential at a metal surface

    Energy Technology Data Exchange (ETDEWEB)

    Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

    2007-07-04

    It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

  13. A new calculational method to assess the therapeutic potential of Auger electron emission

    International Nuclear Information System (INIS)

    Humm, J.L.; Charlton, D.E.

    1989-01-01

    This paper discusses a new computer code to estimate the efficacy of Auger electron sources in cancer therapy. Auger electron emission accompanies the decay of many radionuclides already commonly used in nuclear medicine, for example; 99m Tc and 201 Tl. The range of these electrons is in general sub-cellular, therefore, the toxicity of the source depends on the site of decay relative to the genetic material of the cell. Electron track structure methods have been used which enable the study of energy deposition from Auger sources down to the Angstrom level. A figure for the minimum energy required per single strand break is obtained by fitting our energy deposition calculations for 125 I decays in a model of the DNA to experimental data on break lengths from 125 I labeled plasmid fragments. This method is used to investigate the efficiency of double strand break production by other Auger sources which have potential value for therapy. The high RBE of Auger sources depends critically on the distance between the source and target material. The application of Auger emitters for therapy may necessitate a carrier molecule that can append the source to the DNA. Many DNA localizing agents are known in the field of chemotherapy, some of which could be carrier molecules for Auger sources; the halogenated thymidine precursors are under scrutiny in this field. The activation of Auger cascades in situ by high energy, collimated X ray and neutron beams is also assessed

  14. Understanding the nitrate coordination to Eu3+ ions in solution by potential of mean force calculations

    International Nuclear Information System (INIS)

    Duvail, M.; Guilbaud, Ph.

    2011-01-01

    Coordination of nitrate anions with lanthanoid cations (Ln 3+ ) in water, methanol and octanol-1 has been studied by means of molecular dynamics simulations with explicit polarization. Potential of mean force (PMF) profiles have been calculated for a mono-complex of lanthanoid nitrate (Ln(NO 3 ) 2+ ) in these solvents using umbrella-sampling molecular dynamics. In pure water, no difference in the nitrato coordination to lanthanoids (Nd 3+ , Eu 3+ and Dy 3+ ) is observed, i.e. the nitrate anion prefers the monodentate coordination, which promotes the salt dissociation. Then, the influence of the nature of the solvating molecules on the nitrato coordination to Eu 3+ has been investigated. PMF profiles point out that both monodentate and bidentate coordinations are stable in neat methanol, while in neat octanol, only the bidentate one is. MD simulations of Eu(NO 3 ) 3 in water-octanol mixtures with different concentrations of water have been then performed and confirm the importance of the water molecules' presence on the nitrate ion's coordination mode. (authors)

  15. X particle effect for 6Li reaction rates calculations

    International Nuclear Information System (INIS)

    Kocak, G.; Balantekin, A. B.

    2009-01-01

    The inferred primordial 6 L i-7 L i abundances are different from standard big bang nucleosynthesis results, 6 L i is 1000 times larger and 7 L i is 3 times smaller than the big bang prediction. In big bang nucleosynthesis, negatively charged massive X particles a possible solution to explain this primordial Li abundances problem [1]. In this study, we consider only X particle effect for nuclear reactions to obtain S-factor and reaction rates for Li. All S-factors calculated within the Optical Model framework for d(α,γ)6 L i system. We showed that the enhancement effect of massive negatively charged X particle for 6 L i system reaction rate.(author)

  16. Ab initio calculation of intermolecular potentials for dimer Cl_2-Cl_2 and prediction of second virial coefficients

    International Nuclear Information System (INIS)

    Nguyen Thanh Duoc; Nguyen Thi Ai Nhung; Tran Duong; Pham Van Tat

    2015-01-01

    The results presented in this paper are the ab initio intermolecular potentials and the second virial coefficient, B_2 (T) of the dimer Cl_2-Cl_2. These ab initio potentials were proposed by the quantum chemical calculations at high level of theory CCSD(T) with basis sets of Dunning valence correlation-consistent aug-cc-pVmZ (m = 2, 3); these results were extrapolated to complete basis set limit aug-cc-pV23Z. The ab initio energies of complete basis set limit aug-cc-pV23Z resulted from the exponential extrapolation were used to construct the 5-site pair potential functions. The second virial coefficients for this dimer were predicted from those with four-dimensional integration. The second virial coefficients were also corrected to first-order quantum effects. The results turn out to be in good agreement with experimental data, if available, or with those from empirical correlation. The quality of ab initio 5-site potentials proved the reliability for prediction of molecular thermodynamic properties. (author)

  17. Effective dose calculation in CT using high sensitivity TLDs

    International Nuclear Information System (INIS)

    Brady, Z.; Johnston, P.N.

    2010-01-01

    Full text: To determine the effective dose for common paediatric CT examinations using thermoluminescence dosimetry (TLD) mea surements. High sensitivity TLD chips (LiF:Mg,Cu,P, TLD-IOOH, Thermo Fisher Scientific, Waltham, MA) were calibrated on a linac at an energy of 6 MY. A calibration was also performed on a superricial X-ray unit at a kilovoltage energy to validate the megavoltage cali bration for the purpose of measuring doses in the diagnostic energy range. The dose variation across large organs was assessed and a methodology for TLD placement in a 10 year old anthropomorphic phantom developed. Effective dose was calculated from the TLD measured absorbed doses for typical CT examinations after correcting for the TLD energy response and taking into account differences in the mass energy absorption coefficients for different tissues and organs. Results Using new tissue weighting factors recommended in ICRP Publication 103, the effective dose for a CT brain examination on a 10 year old was 1.6 millisieverts (mSv), 4.9 mSv for a CT chest exa ination and 4.7 mSv for a CT abdomen/pelvis examination. These values are lower for the CT brain examination, higher for the CT chest examination and approximately the same for the CT abdomen/ pelvis examination when compared with effective doses calculated using ICRP Publication 60 tissue weighting factors. Conclusions High sensitivity TLDs calibrated with a radiotherapy linac are useful for measuring dose in the diagnostic energy range and overcome limitations of output reproducibility and uniformity asso ciated with traditional TLD calibration on CT scanners or beam quality matched diagnostic X-ray units.

  18. Standard Model Effective Potential from Trace Anomalies

    Directory of Open Access Journals (Sweden)

    Renata Jora

    2018-01-01

    Full Text Available By analogy with the low energy QCD effective linear sigma model, we construct a standard model effective potential based entirely on the requirement that the tree level and quantum level trace anomalies must be satisfied. We discuss a particular realization of this potential in connection with the Higgs boson mass and Higgs boson effective couplings to two photons and two gluons. We find that this kind of potential may describe well the known phenomenology of the Higgs boson.

  19. Study on calculation methods for the effective delayed neutron fraction

    International Nuclear Information System (INIS)

    Irwanto, Dwi; Obara, Toru; Chiba, Go; Nagaya, Yasunobu

    2011-03-01

    The effective delayed neutron fraction β eff is one of the important neutronic parameters from a view point of a reactor kinetics. Several Monte-Carlo-based methods to estimate β eff have been proposed to date. In order to quantify the accuracy of these methods, we study calculation methods for β eff by analyzing various fast neutron systems including the bare spherical systems (Godiva, Jezebel, Skidoo, Jezebel-240), the reflective spherical systems (Popsy, Topsy, Flattop-23), MASURCA-R2 and MASURCA-ZONA2, and FCA XIX-1, XIX-2 and XIX-3. These analyses are performed by using SLAROM-UF and CBG for the deterministic method and MVP-II for the Monte Carlo method. We calculate β eff with various definitions such as the fundamental value β 0 , the standard definition, Nauchi's definition and Meulekamp's definition, and compare these results with each other. Through the present study, we find the following: The largest difference among the standard definition of β eff , Nauchi's β eff and Meulekamp's β eff is approximately 10%. The fundamental value β 0 is quite larger than the others in several cases. For all the cases, Meulekamp's β eff is always higher than Nauchi's β eff . This is because Nauchi's β eff considers the average neutron multiplicity value per fission which is large in the high energy range (1MeV-10MeV), while the definition of Meulekamp's β eff does not include this parameter. Furthermore, we evaluate the multi-generation effect on β eff values and demonstrate that this effect should be considered to obtain the standard definition values of β eff . (author)

  20. Comparison of potential models through heavy quark effective theory

    International Nuclear Information System (INIS)

    Amundson, J.F.

    1995-01-01

    I calculate heavy-light decay constants in a nonrelativistic potential model. The resulting estimate of heavy quark symmetry breaking conflicts with similar estimates from lattice QCD. I show that a semirelativistic potential model eliminates the conflict. Using the results of heavy quark effective theory allows me to identify and compensate for shortcomings in the model calculations in addition to isolating the source of the differences in the two models. The results lead to a rule as to where the nonrelativistic quark model gives misleading predictions

  1. A refined method for calculating equivalent effective stratospheric chlorine

    Science.gov (United States)

    Engel, Andreas; Bönisch, Harald; Ostermöller, Jennifer; Chipperfield, Martyn P.; Dhomse, Sandip; Jöckel, Patrick

    2018-01-01

    Chlorine and bromine atoms lead to catalytic depletion of ozone in the stratosphere. Therefore the use and production of ozone-depleting substances (ODSs) containing chlorine and bromine is regulated by the Montreal Protocol to protect the ozone layer. Equivalent effective stratospheric chlorine (EESC) has been adopted as an appropriate metric to describe the combined effects of chlorine and bromine released from halocarbons on stratospheric ozone. Here we revisit the concept of calculating EESC. We derive a refined formulation of EESC based on an advanced concept of ODS propagation into the stratosphere and reactive halogen release. A new transit time distribution is introduced in which the age spectrum for an inert tracer is weighted with the release function for inorganic halogen from the source gases. This distribution is termed the release time distribution. We show that a much better agreement with inorganic halogen loading from the chemistry transport model TOMCAT is achieved compared with using the current formulation. The refined formulation shows EESC levels in the year 1980 for the mid-latitude lower stratosphere, which are significantly lower than previously calculated. The year 1980 is commonly used as a benchmark to which EESC must return in order to reach significant progress towards halogen and ozone recovery. Assuming that - under otherwise unchanged conditions - the EESC value must return to the same level in order for ozone to fully recover, we show that it will take more than 10 years longer than estimated in this region of the stratosphere with the current method for calculation of EESC. We also present a range of sensitivity studies to investigate the effect of changes and uncertainties in the fractional release factors and in the assumptions on the shape of the release time distributions. We further discuss the value of EESC as a proxy for future evolution of inorganic halogen loading under changing atmospheric dynamics using simulations from

  2. Effects of NMR spectral resolution on protein structure calculation.

    Directory of Open Access Journals (Sweden)

    Suhas Tikole

    Full Text Available Adequate digital resolution and signal sensitivity are two critical factors for protein structure determinations by solution NMR spectroscopy. The prime objective for obtaining high digital resolution is to resolve peak overlap, especially in NOESY spectra with thousands of signals where the signal analysis needs to be performed on a large scale. Achieving maximum digital resolution is usually limited by the practically available measurement time. We developed a method utilizing non-uniform sampling for balancing digital resolution and signal sensitivity, and performed a large-scale analysis of the effect of the digital resolution on the accuracy of the resulting protein structures. Structure calculations were performed as a function of digital resolution for about 400 proteins with molecular sizes ranging between 5 and 33 kDa. The structural accuracy was assessed by atomic coordinate RMSD values from the reference structures of the proteins. In addition, we monitored also the number of assigned NOESY cross peaks, the average signal sensitivity, and the chemical shift spectral overlap. We show that high resolution is equally important for proteins of every molecular size. The chemical shift spectral overlap depends strongly on the corresponding spectral digital resolution. Thus, knowing the extent of overlap can be a predictor of the resulting structural accuracy. Our results show that for every molecular size a minimal digital resolution, corresponding to the natural linewidth, needs to be achieved for obtaining the highest accuracy possible for the given protein size using state-of-the-art automated NOESY assignment and structure calculation methods.

  3. A new hydrocarbon empirical potential in angle bending calculation for the molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Ping, Tan Ai; Hoe, Yeak Su [Department of Mathematical Sciences, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Skudai, Johor Bahru, Johor Darul Takzim (Malaysia)

    2014-07-10

    Typically, short range potential only depends on neighbouring atoms and its parameters function can be categorized into bond stretching, angle bending and bond rotation potential. In this paper, we present our work called Angle Bending (AB) potential, whereas AB potential is the extension of our previous work namely Bond Stretching (BS) potential. Basically, potential will tend to zero after truncated region, potential in specific region can be represented by different piecewise polynomial. We proposed the AB piecewise potential which is possible to solve a system involving three atoms. AB potential able to handle the potential of covalent bonds for three atoms as well as two atoms cases due to its degeneracy properties. Continuity for the piecewise polynomial has been enforced by coupling with penalty methods. There are still plenty of improvement spaces for this AB potential. The improvement for three atoms AB potential will be studied and further modified into torsional potential which are the ongoing current research.

  4. Interaction and collective effects in classical-equations-of-motion calculations

    International Nuclear Information System (INIS)

    Bodmer, A.R.

    1981-01-01

    We discuss results obtained with the classical-equations-of-motion (CEOM) approach, with particular reference to interaction (potential energy) and collective effects in central collisions of equal mass nuclei. The essence of the CEOM approach is the classical calculation of all A = A/sub P/ + A/sub T/ trajectories using a 2-body potential V between all pairs of nucleons; V = V/sub short/ + V/sub long/ has a short range repulsion and a longer range attractive tail. In contrast to hydrodynamics, the CEOM approach is microscopic and includes transparency and nonequilibrium effects

  5. Potential Therapeutic Effects of Psilocybin.

    Science.gov (United States)

    Johnson, Matthew W; Griffiths, Roland R

    2017-07-01

    Psilocybin and other 5-hydroxytryptamine 2A agonist classic psychedelics have been used for centuries as sacraments within indigenous cultures. In the mid-twentieth century they were a focus within psychiatry as both probes of brain function and experimental therapeutics. By the late 1960s and early 1970s these scientific inquires fell out of favor because classic psychedelics were being used outside of medical research and in association with the emerging counter culture. However, in the twenty-first century, scientific interest in classic psychedelics has returned and grown as a result of several promising studies, validating earlier research. Here, we review therapeutic research on psilocybin, the classic psychedelic that has been the focus of most recent research. For mood and anxiety disorders, three controlled trials have suggested that psilocybin may decrease symptoms of depression and anxiety in the context of cancer-related psychiatric distress for at least 6 months following a single acute administration. A small, open-label study in patients with treatment-resistant depression showed reductions in depression and anxiety symptoms 3 months after two acute doses. For addiction, small, open-label pilot studies have shown promising success rates for both tobacco and alcohol addiction. Safety data from these various trials, which involve careful screening, preparation, monitoring, and follow-up, indicate the absence of severe drug-related adverse reactions. Modest drug-related adverse effects at the time of medication administration are readily managed. US federal funding has yet to support therapeutic psilocybin research, although such support will be important to thoroughly investigate efficacy, safety, and therapeutic mechanisms.

  6. Quark motional effects on the interquark potential in baryons

    International Nuclear Information System (INIS)

    Yamamoto, Arata; Suganuma, Hideo

    2008-01-01

    We study the heavy-heavy-light quark (QQq) system in a nonrelativistic potential model, and investigate the quark motional effect on the inter-two-quark potential in baryons. We adopt the Hamiltonian with the static three-quark potential which is obtained by the first-principle calculation of lattice QCD, rather than the two-body force in ordinary quark models. Using the renormalization-group inspired variational method in discretized space, we calculate the ground-state energy of QQq systems and the light-quark spatial distribution. We find that the effective string tension between the two heavy quarks is reduced compared to the static three-quark case. This reduction of the effective string tension originates from the geometrical difference between the interquark distance and the flux-tube length, and is conjectured to be a general property for baryons

  7. Effect of blood activity on dosimetric calculations for radiopharmaceuticals

    Science.gov (United States)

    Zvereva, Alexandra; Petoussi-Henss, Nina; Li, Wei Bo; Schlattl, Helmut; Oeh, Uwe; Zankl, Maria; Graner, Frank Philipp; Hoeschen, Christoph; Nekolla, Stephan G.; Parodi, Katia; Schwaiger, Markus

    2016-11-01

    The objective of this work was to investigate the influence of the definition of blood as a distinct source on organ doses, associated with the administration of a novel radiopharmaceutical for positron emission tomography-computed tomography (PET/CT) imaging—(S)-4-(3-18F-fluoropropyl)-L-glutamic acid (18F-FSPG). Personalised pharmacokinetic models were constructed based on clinical PET/CT images from five healthy volunteers and blood samples from four of them. Following an identifiability analysis of the developed compartmental models, person-specific model parameters were estimated using the commercial program SAAM II. Organ doses were calculated in accordance to the formalism promulgated by the Committee on Medical Internal Radiation Dose (MIRD) and the International Commission on Radiological Protection (ICRP) using specific absorbed fractions for photons and electrons previously derived for the ICRP reference adult computational voxel phantoms. Organ doses for two concepts were compared: source organ activities in organs parenchyma with blood as a separate source (concept-1); aggregate activities in perfused source organs without blood as a distinct source (concept-2). Aggregate activities comprise the activities of organs parenchyma and the activity in the regional blood volumes (RBV). Concept-1 resulted in notably higher absorbed doses for most organs, especially non-source organs with substantial blood contents, e.g. lungs (92% maximum difference). Consequently, effective doses increased in concept-1 compared to concept-2 by 3-10%. Not considering the blood as a distinct source region leads to an underestimation of the organ absorbed doses and effective doses. The pronounced influence of the blood even for a radiopharmaceutical with a rapid clearance from the blood, such as 18F-FSPG, suggests that blood should be introduced as a separate compartment in most compartmental pharmacokinetic models and blood should be considered as a distinct source in

  8. Nuclear structure effects on calculated fast neutron reaction cross sections

    International Nuclear Information System (INIS)

    Avrigeanu, V.

    1992-01-01

    The importance of accurate low-lying level schemes for reaction cross section calculation and need for microscopically calculated levels are proved with reference to fast neutron induced reactions in the A = 50 atomic mass range. The uses of the discrete levels both for normalization of phenomenological level density approaches and within Hauser-Feshbach calculations are discussed in this respect. (Author)

  9. Effective exchange potentials for electronically inelastic scattering

    International Nuclear Information System (INIS)

    Schwenke, D.W.; Staszewska, G.; Truhlar, D.G.

    1983-01-01

    We propose new methods for solving the electron scattering close coupling equations employing equivalent local exchange potentials in place of the continuum-multiconfiguration-Hartree--Fock-type exchange kernels. The local exchange potentials are Hermitian. They have the correct symmetry for any symmetries of excited electronic states included in the close coupling expansion, and they have the same limit at very high energy as previously employed exchange potentials. Comparison of numerical calculations employing the new exchange potentials with the results obtained with the standard nonlocal exchange kernels shows that the new exchange potentials are more accurate than the local exchange approximations previously available for electronically inelastic scattering. We anticipate that the new approximations will be most useful for intermediate-energy electronically inelastic electron--molecule scattering

  10. Comparative study of in situ methods for potential and actual evapotranspiration determination and their calculation by simulation model

    International Nuclear Information System (INIS)

    Kolev, B.

    2006-01-01

    Four in situ methods for potential and actual evapotranspiration determining were compared: neutron gauge, tensiometers, gypsum blocks and lysimeters. The actual and potential evapotranspiration were calculated by water balance equation and by using a simulation model for their determination. The aim of this study was mainly pointed on calculations of water use efficiency and transpiration coefficient in potential production situation. This makes possible to choose the best way for water consumption optimization for a given crop. The final results find with the best of the methods could be used for applying the principles of sustainable agricultural production in random object of Bulgarian agricultural area

  11. Calculating effective diffusivities in the limit of vanishing molecular diffusion

    International Nuclear Information System (INIS)

    Pavliotis, G.A.; Stuart, A.M.; Zygalakis, K.C.

    2009-01-01

    In this paper we study the problem of the numerical calculation (by Monte Carlo methods) of the effective diffusivity for a particle moving in a periodic divergent-free velocity field, in the limit of vanishing molecular diffusion. In this limit traditional numerical methods typically fail, since they do not represent accurately the geometry of the underlying deterministic dynamics. We propose a stochastic splitting method that takes into account the volume-preserving property of the equations of motion in the absence of noise, and when inertial effects can be neglected. An extension of the method is then proposed for the cases where the noise has a non-trivial time-correlation structure and when inertial effects cannot be neglected. The method of modified equations is used to explain failings of Euler-based methods. The new stochastic geometric integrators are shown to outperform standard Euler-based integrators. Various asymptotic limits of physical interest are investigated by means of numerical experiments, using the new integrators

  12. Superfield tadpole method for SUSY effective potential

    International Nuclear Information System (INIS)

    Srivastava, P.P.

    1983-01-01

    Superfield formulation of Weinberg's tadpole method to compute the effective potential in supersymmetric theories is illustrated by considering the general renormalizable action involving only chiral scalar superfields. Unconstrained superfield potentials are introduced to simplify the ''effective'' superfield propagator which is derived in a compact form. (orig.)

  13. Effects of microdistribution of tritium on dose calculations

    International Nuclear Information System (INIS)

    Prestwich, W.V.; Kwok, C.S.; Nunes, J.

    1992-06-01

    Literature and data pertaining to the microdosimetry, relative biological effectiveness, subcellular distribution, organ uptake and retention for organically-bound tritium are reviewed. The quality factor for the electron degradation spectrum associated with the radiation field of tritium β-rays in water was calculated. The value was found to be 1.9 ± .2. A related experimental measure of quality with value 1.6 ± .2 and an estimate of 1.3 based on simulation studies are cited. The average value for relative biological effectiveness for a data base of 55 values was found to be 1.8 ± .1. The influence of reference radiation, in vivo versus in vitro methodologies, and the use of tritiated thymidine or tritiated water are discussed. A methodology designed to estimate the effects of subcellular distribution is described and a suitable parameter, the localization factor defined. Estimates of this factor are made for both nuclear-bound and organically-bound tritium. Values of 4 and 1.5 respectively are suggested. Organ uptake studies in rodents following long-term feeding of organically-bound tritium are compared. The tritium is found to be unequally distributed among the tissues studied. The highest specific activity occurs in liver, with the lowest in femur. The specific activity of tritium in tissue-free water slightly exceeds that of organically-bound tritium in liver. Retention studies reveal a three-component exponential decrease of organically-bound tritium. No discernible trends of the periods of the three components with specific organs could be established. Average values of the periods are 1.2 ± .2, 10 ± 2, and 65 ± 8 days. It is concluded that specific enhancement of radiobiological effectiveness due to incorporation of tritium in DNA does probably not occur. The radiotoxicological impact of organically-bound tritium could warrant the use of a radiation weighing factor between 2 and 3

  14. Relativistic quantum mechanic calculation of photoionization cross-section of hydrogenic and non-hydrogenic states using analytical potentials

    International Nuclear Information System (INIS)

    Rodriguez, R.; Gil, J.M.; Rubiano, J.G.; Florido, R.; Martel, P.; Minguez, E.

    2005-01-01

    Photoionization process is a subject of special importance in many areas of physics. Numerical methods must be used in order to obtain photoionization cross-sections for non-hydrogenic levels. The atomic data required to calculate them is huge so self-consistent calculations increase computing time considerably. Analytical potentials are a useful alternative because they avoid the iterative procedures typical in self-consistent models. In this work, we present a relativistic quantum calculation of photoionization cross-sections for isolated ions based on an analytical potential to obtain the required atomic data, which is valid both for hydrogenic and non-hydrogenic ions. Comparisons between our results and others obtained using either widely used analytical expressions for the cross-sections or more sophisticated calculations are done

  15. Color screening effect in the quark potential model

    International Nuclear Information System (INIS)

    Zhang Zongye; Yu Youwen; Shen Pengnian; Shen Xiaoyan; Dong Yubin

    1993-01-01

    By using the color confinement potential which includes the color screening effect, we studied the baryon spectra and the nucleon-nucleon interaction. The results show that the color screening effect not only improves the baryon spectrum calculation, but also can solve the long-tail problem of the color Van der Waals force. A part of the medium attraction of the nuclear force can be obtained from the color Van der Waals force. (orig.)

  16. 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

  17. A new potential energy surface for vibration-vibration coupling in HF-HF collisions. Formulation and quantal scattering calculations

    Science.gov (United States)

    Schwenke, David W.; Truhlar, Donald G.

    1988-04-01

    We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.

  18. Effect of cephalometer misalignment on calculations of facial asymmetry.

    Science.gov (United States)

    Lee, Ki-Heon; Hwang, Hyeon-Shik; Curry, Sean; Boyd, Robert L; Norris, Kevin; Baumrind, Sheldon

    2007-07-01

    In this study, we evaluated errors introduced into the interpretation of facial asymmetry on posteroanterior (PA) cephalograms due to malpositioning of the x-ray emitter focal spot. We tested the hypothesis that horizontal displacements of the emitter from its ideal position would produce systematic displacements of skull landmarks that could be fully accounted for by the rules of projective geometry alone. A representative dry skull with 22 metal markers was used to generate a series of PA images from different emitter positions by using a fully calibrated stereo cephalometer. Empirical measurements of the resulting cephalograms were compared with mathematical predictions based solely on geometric rules. The empirical measurements matched the mathematical predictions within the limits of measurement error (x= 0.23 mm), thus supporting the hypothesis. Based upon this finding, we generated a completely symmetrical mathematical skull and calculated the expected errors for focal spots of several different magnitudes. Quantitative data were computed for focal spot displacements of different magnitudes. Misalignment of the x-ray emitter focal spot introduces systematic errors into the interpretation of facial asymmetry on PA cephalograms. For misalignments of less than 20 mm, the effect is small in individual cases. However, misalignments as small as 10 mm can introduce spurious statistical findings of significant asymmetry when mean values for large groups of PA images are evaluated.

  19. Calculation of effective impedance of polycrystals in weak magnetic fields

    International Nuclear Information System (INIS)

    Kaganova, I.M.

    2006-01-01

    We present results for the effective surface impedance tensor (EIT) of polycrystals of metals in a weak uniform magnetic field H. The frequency region corresponds to the region in which the local impedance boundary conditions are applicable. We suppose that the resistivity tensor ρ ik (H) of the single crystal grains out of which the polycrystal is composed, is known up to the terms of O(H 2 ). For polycrystals of metals of arbitrary symmetry, the elements of the EIT can be calculated to the same order in H, even if the tensor ρ ik (H) is strongly anisotropic. As examples, we write down the EIT of polycrystals of (i) cubic metals (ii) metals with ellipsoidal Fermi surfaces, and (iii) metals of tetragonal symmetry whose tensor ρ ik (0) is strongly anisotropic. Although polycrystals are metals that are isotropic on average, in the presence of a uniform magnetic field the structure of the EIT is not the same as the structure of the impedance tensor of an isotropic metal with a spherical Fermi surface. The results cannot be improved either by taking into account higher powers of H, or with respect to the anisotropy of the single crystal grains

  20. Electronic structure of molecules using relativistic effective core potentials

    International Nuclear Information System (INIS)

    Hay, P.J.

    1981-01-01

    Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully incorporate the mass-velocity and Darwin terms present in more complicated wavefunctions such as Dirac-Hartree-Fock, one can derive relativistic effective core potentials (RECP's) to carry out molecular calculations. These potentials implicitly include the dominant relativistic terms for molecules while allowing one to use the traditional quantum chemical techniques for studying the electronic structure of molecules. The effects of spin-orbit coupling can then be included using orbitals from such calculations using an effective 1-electron, 1-center spin-orbit operator. Applications to molecular systems involving heavy atoms, show good agreement with available spectroscopic data on molecular geometries and excitation energies

  1. Calculating potential error in sodium MRI with respect to the analysis of small objects.

    Science.gov (United States)

    Stobbe, Robert W; Beaulieu, Christian

    2018-06-01

    To facilitate correct interpretation of sodium MRI measurements, calculation of error with respect to rapid signal decay is introduced and combined with that of spatially correlated noise to assess volume-of-interest (VOI) 23 Na signal measurement inaccuracies, particularly for small objects. Noise and signal decay-related error calculations were verified using twisted projection imaging and a specially designed phantom with different sized spheres of constant elevated sodium concentration. As a demonstration, lesion signal measurement variation (5 multiple sclerosis participants) was compared with that predicted from calculation. Both theory and phantom experiment showed that VOI signal measurement in a large 10-mL, 314-voxel sphere was 20% less than expected on account of point-spread-function smearing when the VOI was drawn to include the full sphere. Volume-of-interest contraction reduced this error but increased noise-related error. Errors were even greater for smaller spheres (40-60% less than expected for a 0.35-mL, 11-voxel sphere). Image-intensity VOI measurements varied and increased with multiple sclerosis lesion size in a manner similar to that predicted from theory. Correlation suggests large underestimation of 23 Na signal in small lesions. Acquisition-specific measurement error calculation aids 23 Na MRI data analysis and highlights the limitations of current low-resolution methodologies. Magn Reson Med 79:2968-2977, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

  2. Effective potentials in gauge field theories

    International Nuclear Information System (INIS)

    Caldas, P.S.S.; Fleming, H.; Garcia, R.L.

    An elementary and very efficient method for computing the effective potential of any theory containing scalar bosons is described. Examples include massless scalar electrodynamics and Yang-Mills theories [pt

  3. Potential environmental effects of controlled thermonuclear reactors

    International Nuclear Information System (INIS)

    Young, J.R.; Gore, B.F.

    1976-01-01

    The following topics are discussed: (1) the fusion reaction, (2) approach to the environmental analysis, (3) the reference CTR, (4) CTR environmental effects, (5) CTR accident potential, and (6) the advanced CTR

  4. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M. [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

    2015-05-21

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H{sub 2}O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm{sup −1} is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band.

  5. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment

    International Nuclear Information System (INIS)

    Liu, Hanchao; Wang, Yimin; Bowman, Joel M.

    2015-01-01

    The calculation and characterization of the IR spectrum of liquid water have remained a challenge for theory. In this paper, we address this challenge using a combination of ab initio approaches, namely, a quantum treatment of IR spectrum using the ab initio WHBB water potential energy surface and a refined ab initio dipole moment surface. The quantum treatment is based on the embedded local monomer method, in which the three intramolecular modes of each embedded H 2 O monomer are fully coupled and also coupled singly to each of six intermolecular modes. The new dipole moment surface consists of a previous spectroscopically accurate 1-body dipole moment surface and a newly fitted ab initio intrinsic 2-body dipole moment. A detailed analysis of the new dipole moment surface in terms of the coordinate dependence of the effective atomic charges is done along with tests of it for the water dimer and prism hexamer double-harmonic spectra against direct ab initio calculations. The liquid configurations are taken from previous molecular dynamics calculations of Skinner and co-workers, using the TIP4P plus E3B rigid monomer water potential. The IR spectrum of water at 300 K in the range of 0–4000 cm −1 is calculated and compared with experiment, using the ab initio WHBB potential and new ab initio dipole moment, the q-TIP4P/F potential, which has a fixed-charged description of the dipole moment, and the TTM3-F potential and dipole moment surfaces. The newly calculated ab initio spectrum is in very good agreement with experiment throughout the above spectral range, both in band positions and intensities. This contrasts to results with the other potentials and dipole moments, especially the fixed-charge q-TIP4P/F model, which gives unrealistic intensities. The calculated ab initio spectrum is analyzed by examining the contribution of various transitions to each band

  6. Calculation of the total potential between two deformed heavy ion nuclei using the Monte Carlo method and M3Y nucleon-nucleon forces

    International Nuclear Information System (INIS)

    Ghodsi, O. N.; Zanganeh, V.

    2009-01-01

    In the current study, a simulation technique has been employed to calculate the total potential between two deformed nuclei. It has been shown that this simulation technique is an efficient one for calculating the total potential for all possible orientations between the symmetry axes of the interacting nuclei using the realistic nuclear matter density and the M3Y nucleon-nucleon effective forces. The analysis of the results obtained for the 48 Ca+ 238 U, 46 Ti+ 46 Ti, and 27 Al+ 70 Ge reactions reveal that considering the density dependent effects in the M3Y forces causes the nuclear potential to drop by an amount of 0.4 MeV.

  7. A single quark effective potential model

    International Nuclear Information System (INIS)

    Bodmann, B.E.J.; Vasconcellos, C.A.Z.

    1994-01-01

    In the present work we construct a radial spherical symmetric single quark potential model for the nucleon, consistent with asymptotic freedom and confinement. The quark mass enters as potential parameter and that way induces indirectly an isospin dependence in the interaction. As a consequence, a contribution to the negative charge square radius of the neutron arises an an effect of the quark core, which simulates an isospin symmetry breaking effect in the nucleon due to strong interaction. (author)

  8. Electrostatic interaction between Interball-2 and the ambient plasma. 1. Determination of the spacecraft potential from current calculations

    Directory of Open Access Journals (Sweden)

    M. Bouhram

    2002-03-01

    Full Text Available The Interball-2 spacecraft travels at altitudes extending up to 20 000 km, and becomes positively charged due to the low-plasma densities encountered and the photoemission on its sunlit surface. Therefore, a knowledge of the spacecraft potential Fs is required for correcting accurately thermal ion measurements on Interball-2. The determination of Fs  is based on the balance of currents between escaping photoelectrons and incoming plasma electrons. A three-dimensional model of the potential structure surrounding Interball-2, including a realistic geometry and neglecting the space-charge densities, is used to find, through particle simulations, current-voltage relations of impacting plasma electrons Ie (Fs and escaping photoelectrons Iph (Fs . The inferred relations are compared to analytic relationships in order to quantify the effects of the spacecraft geometry, the ambient magnetic field B0 and the electron temperature Te . We found that the complex geometry has a weak effect on the inferred currents, while the presence of B0 tends to decrease their values. Providing that the photoemission saturation current density Jph0 is known, a relation between Fs and the plasma density Ne can be derived by using the current balance. Since Jph0 is critical to this process, simultaneous measurements of Ne from Z-mode observations in the plasmapause, and data on the potential difference Fs  - Fp  between the spacecraft and an electric probe (p are used in order to reverse the process. A value Jph0 ~ = 32 µAm-2 is estimated, close to laboratory tests, but less than typical measurements in space. Using this value, Ne and Fs  can be derived systematically from electric field measurements without any additional calculation. These values are needed for correcting the distributions of low-energy ions measured by the Hyperboloid experiment on Interball-2. The effects of the potential structure on ion trajectories reaching Hyperboloid are discussed

  9. On the use of a Hamiltonian with projected potential for the calculation of scattering wave functions : Methods and general properties

    International Nuclear Information System (INIS)

    Colle, R.; Simonucci, S.

    1996-01-01

    The theoretical framework of a method that utilizes a projected potential operator to construct scattering wave functions is presented. Theorems and spectral properties of a Hamiltonian with the potential energy operator represented in terms of L'2(R'3)-functions are derived. The computational advantages offered by the method for calculating spectroscopic quantities, like resonance energies, decay probabilities and photoionization cross-sections, are discussed

  10. Classical properties and semiclassical calculations in a spherical nuclear average potential

    International Nuclear Information System (INIS)

    Carbonell, J.; Brut, F.; Arvieu, R.; Touchard, J.

    1984-03-01

    We study the relation between the classical properties or an average nuclear potential and its spectral properties. We have drawn the energy-action surface of this potential and related its properties to the spectral ones in the framework of the EBK semiclassical method. We also describe a method allowing us to get the evolution of the spectrum with the mass number

  11. Efficient calculation of potential distribution in two-layer earth; Niso kozo daichikei ni okeru denki tansa no tame no koritsuteki den`i keisan shuho

    Energy Technology Data Exchange (ETDEWEB)

    Kataoka, M; Okamoto, Y [Chiba Institute of Technology, Chiba (Japan); Endo, M; Noguchi, K [Waseda University, Tokyo (Japan); Teramachi, Y; Akabane, H [University of Industrial Technology, Kanagawa (Japan); Agu, M [Ibaraki University, Ibaraki (Japan)

    1997-05-27

    An efficient calculation method of potential distribution in the presence of an embedded body in multi-layer earth has been proposed by expanding the method of image with a consideration of multiple reflection between the ground surface and each underground boundary. For this method, when solving boundary integral equation with the potential of embedded body surface as only one unknown, i.e., when obtaining discretization equation, ordinary boundary element program developed for analyzing the finite closed region can be used. As an example, numerical calculation was conducted for the two-layer earth. The analysis expression of potential distribution in the case of the certain embedded body in two-layer earth has never published. Accordingly, the calculated results were compared with those by the integral equation method. As a result, it was concluded that the primary potential obtained from the present method agreed well with that obtained from the integral equation method. However, there was a disregarded difference in the secondary potential. For confirming the effectiveness, it was necessary to compare with another numerical calculation method, such as finite element method. 5 refs., 5 figs.

  12. The effect of an interactive e-drug calculations package on nursing students' drug calculation ability and self-efficacy.

    Science.gov (United States)

    McMullan, Miriam; Jones, Ray; Lea, Susan

    2011-06-01

    Nurses need to be competent and confident in performing drug calculations to ensure patient safety. The purpose of this study is to compare an interactive e-drug calculations package, developed using Cognitive Load Theory as its theoretical framework, with traditional handout learning support on nursing students' drug calculation ability, self-efficacy and support material satisfaction. A cluster randomised controlled trial comparing the e-package with traditional handout learning support was conducted with a September cohort (n=137) and a February cohort (n=92) of second year diploma nursing students. Students from each cohort were geographically dispersed over 3 or 4 independent sites. Students from each cohort were invited to participate, halfway through their second year, before and after a 12 week clinical practice placement. During their placement the intervention group received the e-drug calculations package while the control group received traditional 'handout' support material. Drug calculation ability and self-efficacy tests were given to the participants pre- and post-intervention. Participants were given the support material satisfaction scale post-intervention. Students in both cohorts randomised to e-learning were more able to perform drug calculations than those receiving the handout (September: mean 48.4% versus 34.7%, p=0.027; February: mean 47.6% versus 38.3%, p=0.024). February cohort students using the e-package were more confident in performing drug calculations than those students using handouts (self-efficacy mean 56.7% versus 45.8%, p=0.022). There was no difference in improved self-efficacy between intervention and control for students in the September cohort. Students who used the package were more satisfied with its use than the students who used the handout (mean 29.6 versus 26.5, p=0.001), particularly with regard to the package enhancing their learning (p=0.023), being an effective way to learn (p=0.005), providing practice and

  13. Scoping Calculations for Potential Groundwater Impacts from Operation of the APT Facility at SRS

    International Nuclear Information System (INIS)

    Thibault, J.J.

    1999-01-01

    The purpose of this study was to determine the potential travel times and paths of the postulated activated groundwater beneath the facility and to examine the fate and transport of this activated groundwater

  14. Exponential-Six Potential Scaling for the Calculation of Tree Energies in Molecular Simulations

    Czech Academy of Sciences Publication Activity Database

    Sellers, M.S.; Lísal, Martin; Brennan, J.K.

    2015-01-01

    Roč. 113, č. 1 (2015), s. 45-54 ISSN 0026-8976 R&D Projects: GA MŠk LH12020 Grant - others:US ARL(US) W911NF-10-2-0039 Institutional support: RVO:67985858 Keywords : exponential-six potential * free energy * potential scaling Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.837, year: 2015

  15. ADHD and math - The differential effect on calculation and estimation.

    Science.gov (United States)

    Ganor-Stern, Dana; Steinhorn, Ofir

    2018-05-31

    Adults with ADHD were compared to controls when solving multiplication problems exactly and when estimating the results of multidigit multiplication problems relative to reference numbers. The ADHD participants were slower than controls in the exact calculation and in the estimation tasks, but not less accurate. The ADHD participants were similar to controls in showing enhanced accuracy and speed for smaller problem sizes, for trials in which the reference numbers were smaller (vs. larger) than the exact answers and for reference numbers that were far (vs. close) from the exact answer. The two groups similarly used the approximated calculation and the sense of magnitude strategies. They differed however in strategy execution, mainly of the approximated calculation strategy, which requires working memory resources. The increase in reaction time associated with using the approximated calculation strategy was larger for the ADHD compared to the control participants. Thus, ADHD seems to selectively impair calculation processes in estimation tasks that rely on working memory, but it does not hamper estimation skills that are based on sense of magnitude. The educational implications of these findings are discussed. Copyright © 2018. Published by Elsevier B.V.

  16. Electric potential calculation in molecular simulation of electric double layer capacitors

    International Nuclear Information System (INIS)

    Wang, Zhenxing; Laird, Brian B; Olmsted, David L; Asta, Mark

    2016-01-01

    For the molecular simulation of electric double layer capacitors (EDLCs), a number of methods have been proposed and implemented to determine the one-dimensional electric potential profile between the two electrodes at a fixed potential difference. In this work, we compare several of these methods for a model LiClO 4 -acetonitrile/graphite EDLC simulated using both the traditional fixed-charged method (FCM), in which a fixed charge is assigned a priori to the electrode atoms, or the recently developed constant potential method (CPM) (2007 J. Chem. Phys . 126 084704), where the electrode charges are allowed to fluctuate to keep the potential fixed. Based on an analysis of the full three-dimensional electric potential field, we suggest a method for determining the averaged one-dimensional electric potential profile that can be applied to both the FCM and CPM simulations. Compared to traditional methods based on numerically solving the one-dimensional Poisson’s equation, this method yields better accuracy and no supplemental assumptions. (paper)

  17. Calculation of the real part of the interaction potential between two heavy ions in the sudden approximation

    International Nuclear Information System (INIS)

    Ngo, H.; Ngo, C.

    1980-04-01

    We have calculated the interaction potential between two heavy ions using the energy density formalism and Fermi distributions for the nuclear densities. The experimental fusion barriers are rather well reproduced. The conditions for the observation of fusion between two heavy ions is discussed. As far as the nuclear part of the interaction potential is concerned, the proximity scaling is investigated in details. It is found that the proximity theorem is satisfied to a good extent. However, as far as the neutron excess is concerned, a disagreement with the proximity potential is observed

  18. Hyperspherical effective interaction for nonlocal potentials

    International Nuclear Information System (INIS)

    Barnea, N.; Leidemann, W.; Orlandini, G.

    2010-01-01

    The effective interaction hyperspherical-harmonics method, formulated for local forces, is generalized to accommodate nonlocal interactions. As for local potentials this formulation retains the separation of the hyper-radial part leading solely to a hyperspherical effective interaction. By applying the method to study ground-state properties of 4 He with a modern effective-field-theory nucleon-nucleon potential model (Idaho-N3LO), one finds a substantial acceleration in the convergence rate of the hyperspherical-harmonics series. Also studied are the binding energies of the six-body nuclei 6 He and 6 Li with the JISP16 nuclear force. Again an excellent convergence is observed.

  19. GIS-technologies application for calculation of potential soil loss of Marha River basin (Republic of Saha)

    Science.gov (United States)

    Shynbergenov, Y.; Maltsev, K.; Sihanova, N.

    2018-01-01

    In the article the presentation of estimation methods of potential soil loss in the conditions of Siberia with application of geographical information systems is resulted. For the reference area of the Marha river basin, which is a part of the Lena river catchment, there was created a specialized geographic information database of potential soil erosion, with scale of 1: 1,000,000. Digital elevation model “GMTED2010” and the hydroset layer corresponding to the scale of 1: 1,000,000 are taken to calculate the soil loss values. The formation of the geobase data is considered in detail being constructed on the basis of the multiplicative structure which reflects the main parameters of the relief (slope steepness, exposition, slope length, erosion potential of the relief), soil, climatic characteristics and modern types of land cover. At the quantitative level with sufficiently high degree of spatial detail results were obtained for calculating the potential erosion of soils. The average value of potential soil loss in the basin without taking into account the factor of land cover types, was 12.6 t/ha/yr. The calculations carried out, taking into account the types of land cover obtained from remote sensing data from outer space resulted in an appreciable reduction of the soil loss values (0.04 t/ha/yr.).

  20. Gauge invariance and the effective potential: the Abelian Higgs model

    International Nuclear Information System (INIS)

    Ramaswamy, S.

    1995-01-01

    The gauge invariance of the effective potential in the Abelian Higgs model is examined. The Nielsen identities, which ensure gauge independence of the effective potential and other physical quantities, are shown to hold at finite temperature and in the presence of the chemical potential. It is also shown that, as a consequence of the Nielsen identities, the standard order parameter for symmetry breaking, namely the scalar field vacuum expectation value, has a non-zero parametric dependence on the gauge choice employed. These are then verified to one loop at finite temperature. High-temperature symmetry breaking is considered. In the leading high-temperature limit, the potential agrees with the previous calculations. (orig.)

  1. Effective potentials from complex simulations: a potential-matching algorithm and remarks on coarse-grained potentials

    International Nuclear Information System (INIS)

    Toth, Gergely

    2007-01-01

    The projection of complex interactions onto simple distance-dependent or angle-dependent classical mechanical functions is a long-standing theoretical challenge in the field of computational sciences concerning biomolecules, colloids, aggregates and simple systems as well. The construction of an effective potential may be based on theoretical assumptions, on the application of fitting procedures on experimental data and on the simplification of complex molecular simulations. Recently, a force-matching method was elaborated to project the data of Car-Parrinello ab initio molecular dynamics simulations onto two-particle classical interactions (Izvekov et al 2004 J. Chem. Phys. 120 10896). We have developed a potential-matching algorithm as a practical analogue of this force-matching method. The algorithm requires a large number of configurations (particle positions) and a single value of the potential energy for each configuration. We show the details of the algorithm and the test calculations on simple systems. The test calculation on water showed an example in which a similar structure was obtained for qualitatively different pair interactions. The application of the algorithm on reverse Monte Carlo configurations was tried as well. We detected inconsistencies in a part of our calculations. We found that the coarse graining of potentials cannot be performed perfectly both for the structural and the thermodynamic data. For example, if one applies an inverse method with an input of the pair-correlation function, it provides energetics data for the configurations uniquely. These energetics data can be different from the desired ones obtained by all atom simulations, as occurred in the testing of our potential-matching method

  2. Half-life calculation of one-proton emitters with a shell model potential

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues, M. M.; Duarte, S. B. [Centro Brasileiro de Pesquisas Fisicas-CBPF/MCT Rua Dr. Xavier Sigaud, 150, 22290-180, Rio de Janeiro-RJ (Brazil); Teruya, N. [Departamento de Fisica, Universidade Federal da Paraiba - UFPB Campus de Joao Pessoa, 58051-970, Joao Pessoa - PB (Brazil)

    2013-03-25

    The accumulated amount of data for half-lives of proton emitters still remains a challenge to the ability of nuclear models to reproduce them consistently. These nuclei are far from beta stability line in a region where the validity of current nuclear models is not guaranteed. A nuclear shell model is introduced to the calculation of the nuclear barrier of less deformed proton emitters. The predictions using the proposed model are in good agreement with the data, with the advantage of have used only a single parameter in the model.

  3. Electron structure of molecules with very heavy atoms using effective core potentials

    International Nuclear Information System (INIS)

    Pitzer, K.S.

    1982-01-01

    Topics covered include effective potential, Hamiltonian for valence-electron motion, molecular calculations, spin-spin coupling, L-S coupling, numerical results of molecular calculations, and results of configuration-interaction Slater-orbital calculations in L-S coupling

  4. Assessment of renewable energy potential. Calculation model “AREP-LP”

    International Nuclear Information System (INIS)

    Penchev, Alexander

    2011-01-01

    Introduction Bulgaria is a country rich in renewable energy sources. There are all types of RES including: solar, geothermal, biomass, wind energy and hydropower. Per capita it ranks among the top in Europe. Bulgaria's target for 2020 is 16% of final consumption of electricity should be from renewable energy. To achieve this goal, the first and most important task is assessing the potential of renewable energy and its geographical distribution. Creating a database of renewable energy is essential for implementation of investment projects in this area. Key words: Renewable Energy (RES), Renewable Technologies (RET), Theoretical Potential, Technical Potential, Municipalities, Regions, Energy Planning(EP), Emission Reduction (EmR), Market Assessment (MA), Data base(DB)

  5. Effect of Using Scientific Calculators in Learning Mathematics by ...

    African Journals Online (AJOL)

    Mathematics plays a crucial role in technological development of any country; attainment in the subject determines the rate of adoption of appropriate technology and industrialization. In Kenya mathematics is compulsory in primary and at secondary school level. Use of scientific calculators was introduced in Kenya ...

  6. Effects of Al substitution in Nd2Fe17 studied by first-principles calculations

    International Nuclear Information System (INIS)

    Huang, M.; Ching, W.Y.

    1994-01-01

    We have studied the effect of Al substitution in Nd 2 Fe 17 compound by means of first-principles calculations. We first obtain the site-decomposed potentials for Fe from self-consistent calculation on Y 2 Fe 17 and the atomiclike potentials in the crystalline environment for Al and Nd. Calculations are carried out for a single Al substituting one Fe at four different Fe sites (6c), (9d), (18f ), and (18h), two Al substituting two Fe (18h), and four Al substituting three Fe (18h) and one Fe (18f ). Our results show that the Al moment is oppositely polarized to Fe. The average moment per Fe atom actually increases for Al substituting Fe (18h) and Fe (18f ) is about the same for Al substituting Fe (6c), and is drastically reduced when replacing Fe (9d). Experimentally, Al is shown to be excluded from the (9d) sites because of the small Wigner--Seitz volume. When two Fe atoms are replaced by two Al atoms, the total moment is only slightly less than when only one Fe atom is replaced, and the M s per Fe site actually increases, in agreement with the Moessbauer data. These results are analyzed in terms of the local atomic geometry and the charge transfer effect from the neighboring Fe to Al

  7. Technique of calculating the total effectiveness of capital investments and basic funds in the gas industry

    Energy Technology Data Exchange (ETDEWEB)

    Shamis, L V

    1978-01-01

    An examination is made of the method of calculating and using the indicators for total effectiveness of capital investments of the gas industry. Fundamentals of the calculations assume modeling the effectiveness of reproduction of the basic production funds of the sector. An example is given of calculating the long-term coefficient for total effectiveness.

  8. Calculated ionisation potentials to determine the oxidation of vanillin precursors by lignin peroxidase.

    NARCIS (Netherlands)

    Have, ten R.; Rietjens, I.M.C.M.; Hartmans, S.; Swarts, H.J.; Field, J.A.

    1998-01-01

    In view of the biocatalytic production of vanillin, this research focused on the lignin peroxidase (LiP) catalysed oxidation of naturally occurring phenolic derivatives: O-methyl ethers, O-acetyl esters, and O-glucosyl ethers. The ionisation potential (IP) of a series of model compounds was

  9. Potential and electron density calculated for freely expanding plasma by an electron beam

    International Nuclear Information System (INIS)

    Ho, C. Y.; Tsai, Y. H.; Ma, C.; Wen, M. Y.

    2011-01-01

    This paper investigates the radial distributions of potential and electron density in free expansion plasma induced by an electron beam irradiating on the plate. The region of plasma production is assumed to be cylindrical, and the plasma expansion is assumed to be from a cylindrical source. Therefore, the one-dimensional model in cylindrical coordinates is employed in order to analyze the radial distributions of the potential and electron density. The Runge-Kutta method and the perturbation method are utilized in order to obtain the numerical and approximate solutions, respectively. The results reveal that the decrease in the initial ion energy makes most of the ions gather near the plasma production region and reduces the distribution of the average positive potential, electron, and ion density along the radial direction. The oscillation of steady-state plasma along the radial direction is also presented in this paper. The ions induce a larger amplitude of oscillation along the radial direction than do electrons because the electrons oscillate around slowly moving ions due to a far smaller electron mass than ion mass. The radial distributions of the positive potential and electron density predicted from this study are compared with the available experimental data.

  10. Accelerating electrostatic surface potential calculation with multi-scale approximation on graphics processing units.

    Science.gov (United States)

    Anandakrishnan, Ramu; Scogland, Tom R W; Fenley, Andrew T; Gordon, John C; Feng, Wu-chun; Onufriev, Alexey V

    2010-06-01

    Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed-up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson-Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multi-scale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. Copyright (c) 2010 Elsevier Inc. All rights reserved.

  11. Accelerating Electrostatic Surface Potential Calculation with Multiscale Approximation on Graphics Processing Units

    Science.gov (United States)

    Anandakrishnan, Ramu; Scogland, Tom R. W.; Fenley, Andrew T.; Gordon, John C.; Feng, Wu-chun; Onufriev, Alexey V.

    2010-01-01

    Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multiscale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. PMID:20452792

  12. Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride

    KAUST Repository

    Ul Haq, Bakhtiar; Kanoun, Mohammed; Ahmed, Rashid; Bououdina, M.; Goumri-Said, Souraya

    2014-01-01

    .%) within a reasonable formation energy of -78 kJ mol-1, at room temperature, can be easily achievable, thus making Mg2FeH6 as potential material for practical H2 storage applications. Copyright © 2014, Hydrogen Energy Publications, LLC. Published

  13. Interaction potentials and their effect on crystal nucleation and symmetry

    International Nuclear Information System (INIS)

    Hsu, C.S.; Rahman, A.

    1979-01-01

    Molecular dynamics technique has been used to study the effect of the interaction potential on crystal nucleation and the symmetry of the nucleated phase. Four systems, namely rubidium, Lennard-Jones, rubidium-truncated, and Lennard-Jones-truncated, have been studied each at reduced density 0.95. Two types of calculations were performed. Firstly, starting from a liquid state, each system was quenched rapidly to a reduced temperature of approx.0.1. The nucleation process for these systems was monitored by studying the time dependence of temperature and the pair correlation function, and the resulting crystalline structure analyzed using among other properties the Voronoi polyhedra. Only in the case of rubidium was a b.c.c. structure nucleated. In the other three cases we obtained a f.c.c. ordering. Secondly, we have studied the effect of changing the interaction potential in a system which has already achieved an ordered state under the action of some other potential. After establishing a b.c.c. structure in a rubidium system, the change in the symmetry of the system was studied when the pair potential was modified to one of the other three forms. The results from both types of calculations are consistent: the rubidium potential leads to a b.c.c. structure while the other three potentials give an f.c.c. structure. Metastable disordered structures were not obtained in any of the calculations. However, the time elapse between the moment when the system is quick-quenched and the moment when nucleation occurs appears to depend upon the potential of interaction

  14. Potential formula for the calculation of starting and incremental insulin glargine doses: ALOHA subanalysis.

    Directory of Open Access Journals (Sweden)

    Takashi Kadowaki

    Full Text Available BACKGROUND: Pragmatic methods for dose optimization are required for the successful basal management in daily clinical practice. To derive a useful formula for calculating recommended glargine doses, we analyzed data from the Add-on Lantus® to Oral Hypoglycemic Agents (ALOHA study, a 24-week observation of Japanese type 2 diabetes patients. METHODOLOGY/PRINCIPAL FINDINGS: The patients who initiated insulin glargine in basal-supported oral therapy (BOT regimen (n = 3506 were analyzed. The correlations between average changes in glargine dose and HbA1c were calculated, and its regression formula was estimated from grouped data categorized by baseline HbA1c levels. Starting doses of the background-subgroup achieving the HbA1c target with a last-observed dose above the average were compared to an assumed optimal starting dose of 0.15 U/kg/day. The difference in regression lines between background-subgroups was examined. A formula for determining the optimal starting and titration doses was thereby derived. The correlation coefficient between changes in dose and HbA1c was -0.9043. The estimated regression line formula was -0.964 × change in HbA1c+2.000. A starting dose of 0.15 U/kg/day was applicable to all background-subgroups except for patients with retinopathy (0.120 U/kg/day and/or with eGFR<60 mL/min/1.73 m(2 (0.114 U/kg/day. Additionally, women (0.135 U/kg/day and patients with sulfonylureas (0.132 U/kg/day received a slightly decreased starting dose. CONCLUSIONS/SIGNIFICANCE: We suggest a simplified and pragmatic dose calculation formula for type 2 diabetes patients starting glargine BOT optimal daily dose at 24 weeks  =  starting dose (0.15×weight + incremental dose (baseline HbA1c - target HbA1c+2. This formula should be further validated using other samples in a prospective follow-up, especially since several patient groups required lower starting doses.

  15. PRODUCTION POTENTIAL AND AGRICULTURAL EFFECTIVENESS IN EUROPEAN UNION COUNTRIES

    Directory of Open Access Journals (Sweden)

    Agnieszka Baer-Nawrocka

    2013-09-01

    Full Text Available The aim of the paper was to assess the relation between agricultural production factors and effectiveness in European Union’s agriculture. For each country two synthetic coefficients were calculated using TOPSIS method. The first one characterises production factors relations, the latter one displays effectiveness of production factors. The objective of the research was to verify the correlation between these indices. The analysis proved that in many analysed countries the agricultural potential is correlated positively with the agricultural effectiveness

  16. Effects of piezoelectric potential on the transport characteristics of metal-ZnO nanowire-metal field effect transistor

    KAUST Repository

    Gao, Zhiyuan; Zhou, Jun; Gu, Yudong; Fei, Peng; Hao, Yue; Bao, Gang; Wang, Zhong Lin

    2009-01-01

    We have investigated the effects of piezoelectric potential in a ZnO nanowire on the transport characteristics of the nanowire based field effect transistor through numerical calculations and experimental observations. Under different straining

  17. Potential impact of ICRP-30 on the calculated risk from waste repositories

    International Nuclear Information System (INIS)

    Croff, A.G.

    1981-01-01

    As a result of the large body of information that has been gathered since ICRP-2 was published (1959), the ICRP has undertaken the task of updating its radiation protection guidance. This update involves revision of the primary radiation guidance as well as the recalculation of intake limits (ICRP-30) based on update biological models, updated nuclide decay schemes, and a new method accounting for simultaneous dose to more than one organ. A detailed analysis of the impacts of ICRP-30 on waste repository safety and risk analyses would require an extensive and detailed study that has not yet been undertaken. Nevertheless, it is possible to identify, in an approximate manner, the impact of using ICRP-30 instead of 10 CFR 20/ICRP-2 in calculating the risk from radioactive repositories. Toward this end, the numerical guidance of ICRP-30 has been obtained and converted into RCG values for the general public using the same methods that were employed in deriving 10 CFR 20. The conversion was cross-checked by comparing 10 CFR 20 and ICRP-30-based values that were known to have remained the same. The most restrictive ICRP-30 RCGs were incorporated into the ORIGEN2 computer code, which was then used to calculate the toxicity of some radioactive materials of interest in waste repository considerations. As a basis for discussion, the toxicities of the spent fuel from a PWR and of the uranium ore required to make the fuel are given for both the 10 CFR 20 and ICRP-30-based RCGs. As is evident, the use of the revised RCGs reduces the toxicity of the spent fuel at times less than 100 years and increases the toxicity at times thereafter

  18. Methods for calculations of potential and producible associated with marine energies: case studies in the Channel - Atlantic

    International Nuclear Information System (INIS)

    Ledoux, Sebastien; Chotard, David; Mazeiraud, Vincent; Garcia, Nicolas; Saillard, Thibault; Mensencal, Yvon; Mouslim, Hakim

    2015-01-01

    Faced with the development of Marine Renewable Energy (MRE) in recent years and demand from regional public authorities to evaluate the energy potential of their coastal domains, it was necessary to design an integrated tool for determining, at the scale of a site and then a region, first the gross resource per energy type and then its technical potential followed by its technico-economic potential. In response to this need, Artelia mobilised its experts in maritime and river hydraulics and in energy with the aim of developing a tool dedicated to calculating MRE production capacities. With this operational objective in mind, ARTELIA undertook R and D actions in order to determine the state of the art in calculation methods and in tools already developed and in use in other European countries spearheading this activity, especially the United Kingdom (Atlas of UK Marine Renewable Energy Resources, ABPmer,) and the United States (in particular the work of the EPRI (Electric Power Research Institute)). The tool was then developed and applied successively in the framework of calculating the MRE potential of the coastal domain of the Poitou-Charentes region (client: Poitou-Charentes regional council), then through study assessments performed on the marine current power potential of Lower Normandy (client: DREAL Basse-Normandie) and on the MRE potential of the Aquitaine coast (client: Aquitaine regional council - GIP Littoral Aquitain). The tool allows for the assessment of the resources, technical and techno-economic potentials It has been applied to the following topics: marine current power (offshore and in estuaries and rivers), wave power (offshore, near-shore and coastal) and wind power (offshore and floating turbines). This article provides a brief summary of the various aspects of the tool implemented, illustrated through a few examples drawn from the studies referred to above. (authors)

  19. Calculational study on reactivity effect of pipe intersections

    International Nuclear Information System (INIS)

    Okuno, Hiroshi; Naito, Yoshitaka; Kaneko, Toshiyuki.

    1995-03-01

    A simple formulation was proposed for evaluating the increment of reactivity due to the attachment of pipes to a vessel filled with fuel solution, and its validity was checked by numerical calculations. The formulation was based on the neutron balance equation which had been applied to the criticality safety analysis code MUTUAL for multi-unit systems, and the current formulation considered further the deviation of the representative neutron source point from the center of each pipe. The formulation was validated for models of 2- and 3-dimensional fuel systems by comparison with the precise calculations using the Monte Carlo code KENO-IV. For systems of pipes attached perpendicularly to the side of a cylindrical vessel, the size and number of negligible pipes were shown that corresponded to a very small increment (e.g. 0.3% Δk/k) of the neutron multiplication factor. (author)

  20. 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)

  1. Methods for the numerical calculation of the plasma potential from measured Langmuir probe characteristics

    International Nuclear Information System (INIS)

    Seifert, W.; Johanning, D.; Bankov, N.

    1986-01-01

    In a previous paper the results of the Langmuir probe experiment carried out on board of two INTERKOSMOS satellites have been described. The experiences have shown that the usage of high quality algorithms for analyzing the current-voltage-characteristics is necessary to yield real physical parameters. The key problem is the determination of the plasma potential. This paper reviews the different methods to determine the plasma potential especially under the circumstances of computer application. The test of the well developed methods shows, that for the evaluation of the applied methods a number of different factors, discussed in the following sections of this paper, has to be taken into account. The used test data are model values or real measurements obtained by the satellite missions IK-10, IK-18 and BULGARIA-1300. The computer procedures have been realized as FORTRAN-subroutines for the BESM 6 and ES 1040. (author)

  2. JCZS: An Intermolecular Potential Database for Performing Accurate Detonation and Expansion Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Baer, M.R.; Hobbs, M.L.; McGee, B.C.

    1998-11-03

    Exponential-13,6 (EXP-13,6) potential pammeters for 750 gases composed of 48 elements were determined and assembled in a database, referred to as the JCZS database, for use with the Jacobs Cowperthwaite Zwisler equation of state (JCZ3-EOS)~l) The EXP- 13,6 force constants were obtained by using literature values of Lennard-Jones (LJ) potential functions, by using corresponding states (CS) theory, by matching pure liquid shock Hugoniot data, and by using molecular volume to determine the approach radii with the well depth estimated from high-pressure isen- tropes. The JCZS database was used to accurately predict detonation velocity, pressure, and temperature for 50 dif- 3 Accurate predictions were also ferent explosives with initial densities ranging from 0.25 glcm3 to 1.97 g/cm . obtained for pure liquid shock Hugoniots, static properties of nitrogen, and gas detonations at high initial pressures.

  3. A microscopic calculation of potentials and inertia parameters for heavy-ion collisions

    International Nuclear Information System (INIS)

    Flocard, H.; Vautherin, D.; Heenen, P.H.

    1979-09-01

    Within the adiabatic time dependent Hartree-Fock formalism, the potential V(R) and the inertia parameter M(R) corresponding to the symmetric heavy-ion collisions 12 C+ 12 C and 16 O+ 16 O are computed. It is found that the mass M(R) exhibits very sharp peaks. These peaks are shown to provide a plausible mechanism to explain the occurrence of quasi-molecular resonances

  4. Calculation of the electric potential around two identical atoms or ions

    International Nuclear Information System (INIS)

    Salzmann, D.

    1994-01-01

    Problems of diatomic molecules and atom-atom collisions, in which two identical atoms take part, or nearest-neighbor interactions in hot plasmas require the computations of the electric potential and the electron charge distribution around such a two-centered object. The electric potential around two such identical atoms or ions fulfills special symmetry conditions. These symmetries include a cylindrical symmetry around the line connecting the centers of the two atoms and a reflection symmetry around the plane perpendicular to this line halfway between the two atoms. When the two atoms are far apart, the asymptotic behavior of the charge-state distribution and the potential are those of two separated isolated atoms each of which can be expanded into multipole components around its nucleus. We define a set of new functions T mk (y,y n ) Eq. (2.25), which connect the various multipole components of the electric potential to those of the electron charge distribution in such a two-identical-atom problem, and which take into account all the above symmetry conditions. The great advantage of these transformation functions is the fact that by accounting for the above symmetry conditions, the three-dimensional integration required for the computation of the local electric microfield directly from the Poisson equation is practically reduced to a one-dimensional one. It is shown that the use of these functions greatly reduces the complexity and computation times of problems in which two identical atoms are involved, particularly for high-Z atoms. Explicit exact formulas are given for the computation of the T mk functions. An example is given which illustrates the use of these functions in first-order perturbation theory. For this special class of problems the procedure presented here results in a closed recursive equation, in which the interatomic distance is the only free parameter

  5. Using corresponding state theory to obtain intermolecular potentials to calculate pure liquid shock Hugoniots

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, M.L.

    1997-12-01

    Determination of product species, equations-of-state (EOS) and thermochemical properties of high explosives and pyrotechnics remains a major unsolved problem. Although, empirical EOS models may be calibrated to replicate detonation conditions within experimental variability (5--10%), different states, e.g. expansion, may produce significant discrepancy with data if the basic form of the EOS model is incorrect. A more physically realistic EOS model based on intermolecular potentials, such as the Jacobs Cowperthwaite Zwisler (JCZ3) EOS, is needed to predict detonation states as well as expanded states. Predictive capability for any EOS requires a large species data base composed of a wide variety of elements. Unfortunately, only 20 species have known JCZ3 molecular force constants. Of these 20 species, only 10 have been adequately compared to experimental data such as molecular scattering or shock Hugoniot data. Since data in the strongly repulsive region of the molecular potential is limited, alternative methods must be found to deduce force constants for a larger number of species. The objective of the present study is to determine JCZ3 product species force constants by using a corresponding states theory. Intermolecular potential parameters were obtained for a variety of gas species using a simple corresponding states technique with critical volume and critical temperature. A more complex, four parameter corresponding state method with shape and polarity corrections was also used to obtain intermolecular potential parameters. Both corresponding state methods were used to predict shock Hugoniot data obtained from pure liquids. The simple corresponding state method is shown to give adequate agreement with shock Hugoniot data.

  6. Finite element transport methods for criticality calculations - current status and potential applications

    International Nuclear Information System (INIS)

    Oliveira, C.R.E. de; Goddard, A.

    1991-01-01

    In this paper we review the current status of the finite element method applied to the solution of the neutron transport equation and we discuss its potential role in the field of criticality safety. We show that the method's ability in handling complex, irregular geometry in two- and three-dimensions coupled with its accurate solutions potentially renders it an attractive alternative to the longer-established Monte Carlo method. Details of the most favoured form of the method - that which combines finite elements in space and spherical harmonics in angle - are presented. This form of the method, which has been extensively investigated over the last decade by research groups at the University of London, has been numerically implemented in the finite element code EVENT. The code has among its main features the capability of solving fixed source eigenvalue and time-dependent complex geometry problems in two- and three-dimensions. Other features of the code include anisotropic up- and down-scatter, direct and/or adjoint solutions and access to standard data libraries. Numerical examples, ranging from simple criticality benchmark studies to the analysis of idealised three-dimensional reactor cores, are presented to demonstrate the potential of the method. (author)

  7. The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations

    DEFF Research Database (Denmark)

    Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Martínez, Todd J

    2017-01-01

    correct description of the MM region, and that this enables the use of much smaller QM regions compared to fixed charge electrostatic embedding. Furthermore, absorption intensities converge very slowly with system size and inclusion of effective external field effects in the MM region through...

  8. Ab initio effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2

    International Nuclear Information System (INIS)

    Ermler, W.C.; Lee, Y.S.; Pitzer, K.S.; Winter, N.W.

    1978-01-01

    Potential energy curves for the ground 1 Σ + /sub g/ state of Xe 2 , the first four states of the Xe + 2 ions, and the eight Xe* 2 excimer states corresponding to the addition of a 6ssigma/sub g/ Rydberg electron to these ion cores have been computed using averaged relativistic effective core potentials (AREP) and the self-consistent field approximation for the valence electrons. The calculations were carried out using the LS-coupling scheme with the effects of spin--orbit coupling included in the resulting potential energy curves using an empirical procedure. A comparison of nonrelativistic and averaged relativistic EP's and subsequent molecular calculations indicates that relativistic effects arising from the mass--velocity and Darwin terms are not important for these properties of Xe 2 molecules. Spectroscopic constants for Xe + 2 are in good agreement with all electron CI calculations suggesting that the computed values for Xe* 2 excimers should be reliable. The lifetime for the O/sub u/ + state of the Xe 2 * is computed to be 5.6 nsec which is in the range of the experimentally determined values

  9. Shielding requirements for constant-potential diagnostic x-ray beams determined by a Monte Carlo calculation

    International Nuclear Information System (INIS)

    Simpkin, D.J.

    1989-01-01

    A Monte Carlo calculation has been performed to determine the transmission of broad constant-potential x-ray beams through Pb, concrete, gypsum wallboard, steel and plate glass. The EGS4 code system was used with a simple broad-beam geometric model to generate exposure transmission curves for published 70, 100, 120 and 140-kVcp x-ray spectra. These curves are compared to measured three-phase generated x-ray transmission data in the literature and found to be reasonable. For calculation ease the data are fit to an equation previously shown to describe such curves quite well. These calculated transmission data are then used to create three-phase shielding tables for Pb and concrete, as well as other materials not available in Report No. 49 of the NCRP

  10. Shielding requirements for constant-potential diagnostic x-ray beams determined by a Monte Carlo calculation.

    Science.gov (United States)

    Simpkin, D J

    1989-02-01

    A Monte Carlo calculation has been performed to determine the transmission of broad constant-potential x-ray beams through Pb, concrete, gypsum wallboard, steel and plate glass. The EGS4 code system was used with a simple broad-beam geometric model to generate exposure transmission curves for published 70, 100, 120 and 140-kVcp x-ray spectra. These curves are compared to measured three-phase generated x-ray transmission data in the literature and found to be reasonable. For calculation ease the data are fit to an equation previously shown to describe such curves quite well. These calculated transmission data are then used to create three-phase shielding tables for Pb and concrete, as well as other materials not available in Report No. 49 of the NCRP.

  11. Study on the nonlocality effects for generalized optical potentials

    International Nuclear Information System (INIS)

    Gurbanovich, I.S.; Zelenskaya, N.S.

    1981-01-01

    In previous studies the authors have ihown that the generalized optic potential (GOP) of particles interaction is a superposition of local and non local potentials (LP, NLP). On the example of α- particles scattering on the 8 Be nucleus at about 10-15 MeV the GOP nonlocal part is considered. For obtaining NLP the spectral decomposition of the Green function taking into account only contribution of relative motion of two α-particles in S-state is used. The locally-equivalent addition to central potential of α-particles scattering at 8 Be previously calculated is obtained. In a graphical form a total locally-equivalent potential and local GOP part are presented. It is shown that taking into account the nonlocallity effect in a locally energy approximation for precise wave function in S-state widen a potential hole without changing its depth. Such widening corresponds to the general character of behaviour of non local potentials calculated in the microscopic approach [ru

  12. Measured and Calculated Oxidation Potentials of 1-X-12-Y-CB11Me10- Anions

    Czech Academy of Sciences Publication Activity Database

    Wahab, Abdul; Stepp, Brian R.; Douvris, C.; Valášek, Michal; Štursa, Jan; Klíma, Jiří; Piqueras, M. C.; Crespo, R.; Ludvík, Jiří; Michl, Josef

    2012-01-01

    Roč. 51, č. 9 (2012), s. 5128-5137 ISSN 0020-1669 R&D Projects: GA MŠk LC510; GA MŠk ME09002; GA AV ČR IAA400550708; GA ČR GC203/09/J058 Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40550506 Keywords : weakly coordinating anions * density-functional theory * redox potentials Subject RIV: CG - Electrochemistry Impact factor: 4.593, year: 2012

  13. Highly accurate potential calculations for cylindrically symmetric geometries using multi-region FDM: A review

    Energy Technology Data Exchange (ETDEWEB)

    Edwards, David, E-mail: dej@kingcon.com [IJL Research Center, Newark, VT 05871 (United States)

    2011-07-21

    This paper is a review of multi-region FDM, a numerical technique for accurately determining electrostatic potentials in cylindrically symmetric geometries. Multi-region FDM can be thought of as the union of various individual elements: a single region FDM process: a method for algorithmic development; a method for auto creating a multi-region structure; the process for the relaxation of multi-region structures. Each element will be briefly described along with its integration into the multi-region relaxation process itself.

  14. Improved effective-potential formalism for composite fields

    International Nuclear Information System (INIS)

    Banks, T.; Raby, S.

    1976-01-01

    We develop an effective-potential formalism for studying dynamical symmetry breaking. The potential that we calculate is single-valued and bounded from below. Our formalism incorporates a stability criterion for deciding whether the broken-symmetry solution to the theory is the physical one. In lowest-order calculations in gauge theories we find that the asymmetric theory will be stable if and only if a composite Goldstone boson can be bound. Our conclusion is that in the weak-coupling approximation there is no dynamical spontaneous breakdown in gauge theories. We then use the renormalization group to argue that, if spontaneous breakdown occurs at all, it must also occur for arbitrarily weak coupling. The renormalization group also provides us with evidence that dynamical symmetry breakdown does not occur in infrared-stable theories

  15. Potential climatic effects of anthropogenic aerosols

    International Nuclear Information System (INIS)

    Pueschel, R.F.

    1993-01-01

    Aerosols act as part of the climate system through their influence on solar and terrestrial radiation. The effect of anthropogenic aerosols on the reduction of visibility is explored in this chapter. Elemental carbon has been identified as the most effective visibility-reducing species. Most of the visibility reduction is due to particles with diameter smaller than 2.5 μm. Studies indicate that sulfate is also a very important aerosol species that results in low visibility and high turbidity. Radiative properties such as aerosol single-scattering albedo values and absorption-to-backscatter ratios purported to produce warming or cooling effects of aerosols are discussed. It is concluded that aerosol clouds have a tendency to cool when they are over a low-albedo surface and have a tendency to warm when they are over high-albedo surfaces such as snow. Anthropogenic aerosols have a tendency to warm the earth's atmospheric system, based on calculations and assumed aerosol optical properties. However, this effect is somewhat offset by the absorption and re-emission into space of infrared terrestrial radiation. The net effect depends on the ratio of the absorption coefficients in the visible and infrared and also on the surface albedo. The effects on infrared radiation are documented for two anthropogenic aerosol sources in the United States, the Denver metropolitan area and power plant plumes in New Mexico, through calculations and measurements. Measured cooling rates within an aerosol plume are not sufficient to offset the warming rate due to absorption of short-wave radiation. Research indicates that anthropogenic aerosols can possibly cause local-scale warming of the atmosphere, but global-scale climatic effects remain an open question

  16. Calculation of the poloidal ambipolar field in a stellarator and its effect on transport

    International Nuclear Information System (INIS)

    Mynick, H.E.

    1984-01-01

    The portion Phi 1 of the ambipolar potential Phi which produces an electric field in the flux surfaces of a stellarator is self-consistently calculated, and its effect on stellarator transport at low collisionality is considered. The effect is small in a parameter delta/sub h/, which is proportional to the square root of the ripple amplitude, epsilon/sub h/. However, since delta/sub h/ can be an appreciable fraction of 1 for realistic parameters, the effect of Phi 1 on transport can also be appreciable. Whether the effect is harmful or beneficial to confinement depends on the degree of pressure anisotropy and on the sign of p/sub perpendicular/-p/sub parallel/

  17. CALCULATING SOLAR ENERGY POTENTIAL OF BUILDINGS AND VISUALIZATION WITHIN UNITY 3D GAME ENGINE

    Directory of Open Access Journals (Sweden)

    G. Buyuksalih

    2017-10-01

    Full Text Available Solar energy modelling is increasingly popular, important, and economic significant in solving energy crisis for big cities. It is a clean and renewable resource of energy that can be utilized to accommodate individual or group of buildings electrical power as well as for indoor heating. Implementing photovoltaic system (PV in urban areas is one of the best options to solve power crisis over expansion of urban and the growth of population. However, as the spaces for solar panel installation in cities are getting limited nowadays, the available strategic options are only at the rooftop and façade of the building. Thus, accurate information and selecting building with the highest potential solar energy amount collected is essential in energy planning, environmental conservation, and sustainable development of the city. Estimating the solar energy/radiation from rooftop and facade are indeed having a limitation - the shadows from other neighbouring buildings. The implementation of this solar estimation project for Istanbul uses CityGML LoD2-LoD3. The model and analyses were carried out using Unity 3D Game engine with development of several customized tools and functionalities. The results show the estimation of potential solar energy received for the whole area per day, week, month and year thus decision for installing the solar panel could be made. We strongly believe the Unity game engine platform could be utilized for near future 3D mapping visualization purposes.

  18. Calculating Solar Energy Potential of Buildings and Visualization Within Unity 3d Game Engine

    Science.gov (United States)

    Buyuksalih, G.; Bayburt, S.; Baskaraca, A. P.; Karim, H.; Rahman, A. Abdul

    2017-10-01

    Solar energy modelling is increasingly popular, important, and economic significant in solving energy crisis for big cities. It is a clean and renewable resource of energy that can be utilized to accommodate individual or group of buildings electrical power as well as for indoor heating. Implementing photovoltaic system (PV) in urban areas is one of the best options to solve power crisis over expansion of urban and the growth of population. However, as the spaces for solar panel installation in cities are getting limited nowadays, the available strategic options are only at the rooftop and façade of the building. Thus, accurate information and selecting building with the highest potential solar energy amount collected is essential in energy planning, environmental conservation, and sustainable development of the city. Estimating the solar energy/radiation from rooftop and facade are indeed having a limitation - the shadows from other neighbouring buildings. The implementation of this solar estimation project for Istanbul uses CityGML LoD2-LoD3. The model and analyses were carried out using Unity 3D Game engine with development of several customized tools and functionalities. The results show the estimation of potential solar energy received for the whole area per day, week, month and year thus decision for installing the solar panel could be made. We strongly believe the Unity game engine platform could be utilized for near future 3D mapping visualization purposes.

  19. Internal rotation potential and structure of six fluorine substituted nitrobenzenes studied by microwave spectroscopy supported by quantum chemical calculations

    DEFF Research Database (Denmark)

    Larsen, Niels Wessel; Nielsen, Ole Vesterlund

    2014-01-01

    the potential minima in the non-planar molecules were 125.5, 74.9, 98.4 and 163 cm-1 respectively. Parameters for structural relaxation during the internal rotation were calculated by the B3LYP method using aug-cc-pVDZ basis and by the MP2(full) method using aug-cc-pVTZ basis. Using these relaxation parameters...

  20. Third version of a program for calculating the static interaction potential between an electron and a diatomic molecule

    International Nuclear Information System (INIS)

    Raseev, G.

    1980-01-01

    This program calculates the one-centre expansion of a two-centre wave function of a diatomic molecule and also the multipole expansion of its static interaction with a point charge. It is an extension to some classes of open-shell targets of the previous versions and it provides both the wave function and the potential in a form suitable for use in an electron-molecule scattering program. (orig./HSI)

  1. Influence of differentiation of potential parameters for each excited level of the target nucleus on neutron inelastic cross section calculations

    International Nuclear Information System (INIS)

    Cabezas, R.; Lubian, J.; Moreno, E.

    1992-01-01

    In this paper scattering of neutron in medium mass nuclei (48 < a < 64) at low energies (1-5 Mev) is analyzed. The Hauser-Feshbach-Moldauer formalism and the coupled channel method is used in a combined way. In both cases, the deformed optical potential in the frame of the harmonic vibrational models is considered of integral and total cross section and angular distribution enphasized. It's shown that the use of different set parameters has a mose influence at low energies and represented a contribution of 10% of the calculated cross section with the same potential

  2. CALCULATING THE EFFECT OF EMPLOYEE STOCK OPTIONS ON DILUTED EPS

    OpenAIRE

    van Zyl, Warrick Boyd

    2007-01-01

    This paper focuses on how to calculate diluted earnings per share (DEPS) when a firm has outstanding employee stock options (ESOs). Three possible methods are described and compared. The first is the current International Accounting Standard 33 – Earnings Per Share (IAS 33) approach which is based on the intrinsic value of the ESOs. The second method, advocated by Core et al. (2002), is very similar to that of IAS 33 but instead of the intrinsic value uses the fair value of the outstanding...

  3. Maximum potential preventive effect of hip protectors

    NARCIS (Netherlands)

    van Schoor, N.M.; Smit, J.H.; Bouter, L.M.; Veenings, B.; Asma, G.B.; Lips, P.T.A.M.

    2007-01-01

    OBJECTIVES: To estimate the maximum potential preventive effect of hip protectors in older persons living in the community or homes for the elderly. DESIGN: Observational cohort study. SETTING: Emergency departments in the Netherlands. PARTICIPANTS: Hip fracture patients aged 70 and older who

  4. Improving the gaussian effective potential: quantum mechanics

    International Nuclear Information System (INIS)

    Eboli, O.J.P.; Thomaz, M.T.; Lemos, N.A.

    1990-08-01

    In order to gain intuition for variational problems in field theory, we analyze variationally the quantum-mechanical anharmonic oscillator [(V(x)sup(k) - sub(2) x sup(2) + sup(λ) - sub(4) λ sup(4)]. Special attention is paid to improvements to the Gaussian effective potential. (author)

  5. Polarization and sidewall effects in a coal fired MHD channel - three-dimensional calculation

    International Nuclear Information System (INIS)

    Ishikawa, M.; Scott, M.H.; Wu, Y.C.L.

    1981-01-01

    The effects of slag polarization of electrodes and the sidewall configuration on generator performance are studied experimentally and analytically. An analysis of the voltage-current characteristics between two generator frames measured during the operation of the TP40-07 experiment is given, along with an examination of nonuniformities of interframe voltage. Experimental data show that the polarization effect reduces about 3% of the overall electrical performance of the 60 deg diagonal conducting channel used in the study. Analytically, the effect of polarization on the local current and potential distributions is examined by solving the three-dimensional electrical potential using a finite element method. A moderate increase in conductivity in the vicinity of the cathode-side frame is found to give a calculated leakage resistance which approximates the value derived experimentally. The polarization effect results in a large change in the potential and current distributions near the frame but has a small effect on the overall electrical performance. Alternate sidewall/electrode configurations are treated analytically

  6. [Calculating the optimum size of a hemodialysis unit based on infrastructure potential].

    Science.gov (United States)

    Avila-Palomares, Paula; López-Cervantes, Malaquías; Durán-Arenas, Luis

    2010-01-01

    To estimate the optimum size for hemodialysis units to maximize production given capital constraints. A national study in Mexico was conducted in 2009. Three possible methods for estimating a units optimum size were analyzed: hemodialysis services production under monopolistic market, under a perfect competitive market and production maximization given capital constraints. The third method was considered best based on the assumptions made in this paper; an optimal size unit should have 16 dialyzers (15 active and one back up dialyzer) and a purifier system able to supply all. It also requires one nephrologist, five nurses per shift, considering four shifts per day. Empirical evidence shows serious inefficiencies in the operation of units throughout the country. Most units fail to maximize production due to not fully utilizing equipment and personnel, particularly their water purifier potential which happens to be the most expensive asset for these units.

  7. Temperature corrections, supersymmetric effective potentials and inflation

    International Nuclear Information System (INIS)

    Binetruy, P.; Gaillard, M.K.; California Univ., Berkeley

    1985-01-01

    We calculate the one-loop temperature corrections to general potentials in N=1 supergravity, and study the conditions under which a new inflationary scenario is possible. The results are sensitive to the total number N of chiral superfields. For large N, we find that in 'hidden sector' models supersymmetry must be broken at a scale governed by the energy density of the false vacuum: msub(3/2) > or approx. 2√8π μ 2 /Msub(p), where μ approx.= (10 -3 -10 -4 )Msub(p) in typical inflationary scenarios. We also discuss an alternative picture where inflation occurs at the preonic level, before the preon-confining phase transition. (orig.)

  8. Optical absorption spectra of semiconductors and insulators: ab initio calculation of many-body effects

    International Nuclear Information System (INIS)

    Albrecht, Stefan

    1999-01-01

    A method for the inclusion of self-energy and excitonic effects in first-principle calculations of absorption spectra, within the state-of-the-art plane wave pseudopotential approach, is presented. Starting from a ground state calculation, using density functional theory (DFT) in the local density approximation (LDA), we correct the exchange-correlation potential of DFT-LDA with the self-energy applying Hedin's GW approximation to obtain the physical quasiparticles states. The electron-hole interaction is treated solving an effective two-particle equation, which we derive from Hedin's coupled integral equations, leading to the fundamental Bethe-Salpeter equation in an intermediate step. The interaction kernel contains the screened electron-hole Coulomb interaction and the electron-hole exchange effects, which reflect the microscopic structure of the system and are thus also called local-field effects. We obtain the excitonic eigenstates through diagonalization. This allows us a detailed analysis of the optical properties. The application of symmetry properties enables us to reduce the size of the two-particle Hamiltonian matrix, thus minimizing the computational effort. We apply our method to silicon, diamond, lithium oxide and the sodium tetramer. Good agreement with experiment is obtained for the absorption spectra of Si and diamond, the static dielectric constant of diamond, and for the onset of optical absorption of Li 2 O due to discrete bound excitons. We discuss various approximations of our method and show the strong mixing of independent particle transitions to a bound excitonic state in the Na 4 cluster. The influence of ground state calculations on optical spectra is investigated under particular consideration of the pseudopotential generation and we discuss the use of different Brillouin zone point sampling schemes for spectral calculations. (author) [fr

  9. The effects of some parameters on the calculated 1H NMR relaxation times of cell water

    International Nuclear Information System (INIS)

    Koivula, A.; Suominen, K.; Kiviniitty, K.

    1976-01-01

    The effect of some parameters on the longitudinal and transverse relaxation times is calculated and a comparison between the calculated relaxation times with the results of different measurements is made. (M.S.)

  10. Comparing the Effectiveness of Online Sunrise/Sunset Calculators

    Science.gov (United States)

    Phlips, Alan; Wilson, Teresa; Chizek Frouard, Malynda; Bartlett, Jennifer Lynn

    2018-01-01

    The USNO is responsible for providing information through its website on various types of natural phenomena, including times of sunrise and sunset for any given day and location. Alternative websites were explored to see what options are available in case the USNO can no longer support this on-line tool in the future. Websites with sunrise/sunset calculators were examined to see what algorithm they cited, if any. A large percentage of the websites took their calculations from three main sources (USNO, Meeus, and Schlyter). For ease of comparison, one website with an Application Programming Interface (API) for each algorithm was used to generate sunrise/sunset times for 2 dates per year for 24 years at latitudes from the equator to each pole along the prime meridian. Additionally, dates on which only one phenomenon was expected (first and last day of polar day and night) were tested to examine how each algorithm would perform for these extreme edge cases. At mid-latitudes, all of the algorithms agreed within 1 minute of each other but their predictions began to diverge as they approached the poles. Close to the poles, all three differed by more than a minute. While the algorithms diverged well before reaching the poles, Schlyter did so at much lower latitudes compared to the other two. In the edge cases, Schlyter and Meeus did not correctly document the missing sunrise/sunsets. Until a set of arctic or antarctic observations of sunrise and sunset times can be analyzed, we cannot ascertain which algorithm is the most accurate. However, the USNO algorithm handled cases of continuous day and night better than the others. There currently seems to be no better alternative to provide robust sunrise/set times than the USNO Complete Sun and Moon Data for One Day (http://aa.usno.navy.mil/data/docs/RS_OneDay.php).

  11. Calculation of self-consistent potentials for substitutionally disordered systems with application to the Ag/sub x/-Pd/sub 1-x/ alloy series

    International Nuclear Information System (INIS)

    Winter, H.; Stocks, G.M.

    1983-01-01

    Previous Korringa-Kohn-Rostoker coherent-potential-approximation electronic-structure calculations for substitutionally random alloys have been based on ad hoc potentials. The lack of procedures suitable to provide self-consistent, parameter-free potentials prevented computations for systems consisting of dissimilar atoms and is also the reason why quantities like, for example, cohesive energies or lattice constants, have not so far been evaluated for systems of similar constituents. We present in full detail a generally applicable scheme devised for calculating the self-consistent electronic structures of substitutionally disordered systems. Its feasibility is demonstrated by presenting the results obtained for the Ag/sub x/Pd/sub 1-x/ alloy series. They are compared with those of former non-self-consistent calculations which use Mattheiss prescription potentials and the α = 1 Slater exchange, whereas the von Barth--Hedin expression is employed in our work. The differences are perceptible and have to be understood as combined self-consistency and exchange-correlation effects. .ID BW2039 .PG 905 909

  12. Monte Carlo validation of self shielding and void effect calculations

    International Nuclear Information System (INIS)

    Tellier, H.; Coste, M.; Raepsaet, C.; Soldevila, M.; Van der Gucht, C.

    1995-01-01

    The self shielding validation and the void effect are studied with Monte Carlo method. The satisfactory comparison obtained between the APOLLO 2 results of the self shielding effect and the TRIPOLI and MCNP results allows us to be confident in the multigroup transport code. (K.A.)

  13. Calculation of effective absorption coefficient for aerosols of internal mixture

    International Nuclear Information System (INIS)

    Xu Bo; Huang Yinbo; Fan Chengyu; Qiao Chunhong

    2012-01-01

    The effective absorption coefficient with time of strong absorbing aerosol made of carbon dusts and water of internal mixture is analyzed, and the influence of different wavelengths and radius ratios on it is discussed. The shorter the wavelength is, the larger the effective absorption coefficient is , and more quickly it increases during 1-100 μs, and the largest increase if 132.65% during 1-100 μs. Different ratios between inner and outer radius have large influence on the effective absorption coefficient. The larger the ratio is, the larger the effective absorption coefficient is, and more quickly it increases during 1-100 μs. The increase of the effective absorption coefficient during 1-100 μs is larger than that during 100-1000 μs, and the largest increase is 138.66% during 1-100 μs. (authors)

  14. Effect of error propagation of nuclide number densities on Monte Carlo burn-up calculations

    International Nuclear Information System (INIS)

    Tohjoh, Masayuki; Endo, Tomohiro; Watanabe, Masato; Yamamoto, Akio

    2006-01-01

    As a result of improvements in computer technology, the continuous energy Monte Carlo burn-up calculation has received attention as a good candidate for an assembly calculation method. However, the results of Monte Carlo calculations contain the statistical errors. The results of Monte Carlo burn-up calculations, in particular, include propagated statistical errors through the variance of the nuclide number densities. Therefore, if statistical error alone is evaluated, the errors in Monte Carlo burn-up calculations may be underestimated. To make clear this effect of error propagation on Monte Carlo burn-up calculations, we here proposed an equation that can predict the variance of nuclide number densities after burn-up calculations, and we verified this equation using enormous numbers of the Monte Carlo burn-up calculations by changing only the initial random numbers. We also verified the effect of the number of burn-up calculation points on Monte Carlo burn-up calculations. From these verifications, we estimated the errors in Monte Carlo burn-up calculations including both statistical and propagated errors. Finally, we made clear the effects of error propagation on Monte Carlo burn-up calculations by comparing statistical errors alone versus both statistical and propagated errors. The results revealed that the effects of error propagation on the Monte Carlo burn-up calculations of 8 x 8 BWR fuel assembly are low up to 60 GWd/t

  15. Techniques for calculations with nPI effective actions

    Directory of Open Access Journals (Sweden)

    Carrington M.E.

    2015-01-01

    Full Text Available We consider a symmetric scalar theory with quartic coupling in 2- and 3- dimensions and compare the self-consistent 4-point vertex obtained from the 4PI effective action with the Bethe-Salpeter 4-vertex from 2PI effective action. We show that when the coupling is large the contributions from the higher order effective action are large. We also show that one can solve the 2PI equations of motion in 4-dimensions, without introducing counter-terms, using a renormalization group method. This method provides a promising starting point to study the renormalization of higher order nPI theories.

  16. The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations

    Science.gov (United States)

    Ben-Asher, Anael; Moiseyev, Nimrod

    2017-05-01

    The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν =0 →ν ≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H2- in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H2- is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H2- with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

  17. Calculation and simulation of atmospheric refraction effects in maritime environments

    Science.gov (United States)

    Dion, Denis, Jr.; Gardenal, Lionel; Lahaie, P.; Forand, J. Luc

    2001-01-01

    Near the sea surface, atmospheric refraction and turbulence affect both IR transmission and image quality. This produces an impact on both the detection and classification/identification of targets. With the financial participation of the U.S. Office of Naval Research (ONR), Canada's Defence Research Establishment Valcartier (DREV) is developing PRIME (Propagation Resources In the Maritime Environment), a computer model aimed at describing the overall atmospheric effects on IR imagery systems in the marine surface layer. PRIME can be used as a complement to MODTRAN to compute the effective transmittance in the marine surface layer, taking into account the lens effects caused by refraction. It also provides information on image degradation caused by both refraction and turbulence. This paper reviews the refraction phenomena that take place in the surface layer and discusses their effects on target detection and identification. We then show how PRIME can benefit detection studies and image degradation simulations.

  18. New three-dimensional far-field potential repository thermomechanical calculations

    International Nuclear Information System (INIS)

    Hardy, M.P.; Bai, M.; Goodrich, R.R.; Lin, M.; Carlisle, S.; Bauer, S.J.

    1993-03-01

    The thermomechanical effect on the exploratory ramps, drifts, and shafts as a result of high-level nuclear waste disposal is examined using a three-dimensional thermo-elastic model. The repository layout modeled is based on the use of mechanical mining of all excavations with equivalent waste emplacement areal power densities of 57 and 80 kW/acre. Predicted temperatures and stress changes for the north and south access drifts, east main drift, east-west exploratory drift, the north and south Calico Hills access ramps, the Calico Hills north-south exploratory drift, and the optional exploratory studies facility and man and materials shafts are presented for times 10, 35, 50, 100, 300, 500, 1000, 2000, 5000, and 10,000 years after the start of waste emplacement. The study indicates that the east-west exploratory drift at the repository horizon is subject to the highest thermomechanical impact because it is located closest the buried waste canisters. For most exploratory openings, the thermally induced temperatures and stresses tend to reach the maximum magnitudes at approximately 1000 years after waste emplacement

  19. Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications.

    Science.gov (United States)

    Swerts, Ben; Chibotaru, Liviu F; Lindh, Roland; Seijo, Luis; Barandiaran, Zoila; Clima, Sergiu; Pierloot, Kristin; Hendrickx, Marc F A

    2008-04-01

    In this article, we present a fragment model potential approach for the description of the crystalline environment as an extension of the use of embedding ab initio model potentials (AIMPs). The biggest limitation of the embedding AIMP method is the spherical nature of its model potentials. This poses problems as soon as the method is applied to crystals containing strongly covalently bonded structures with highly nonspherical electron densities. The newly proposed method addresses this problem by keeping the full electron density as its model potential, thus allowing one to group sets of covalently bonded atoms into fragments. The implementation in the MOLCAS 7.0 quantum chemistry package of the new method, which we call the embedding fragment ab inito model potential method (embedding FAIMP), is reported here, together with results of CASSCF/CASPT2 calculations. The developed methodology is applied for two test problems: (i) the investigation of the lowest ligand field states (2)A1 and (2)B1 of the Cr(V) defect in the YVO4 crystal and (ii) the investigation of the lowest ligand field and ligand-metal charge transfer (LMCT) states at the Mn(II) substitutional impurity doped into CaCO3. Comparison with similar calculations involving AIMPs for all environmental atoms, including those from covalently bounded units, shows that the FAIMP treatment of the YVO4 units surrounding the CrO4(3-) cluster increases the excitation energy (2)B1 → (2)A1 by ca. 1000 cm(-1) at the CASSCF level of calculation. In the case of the Mn(CO3)6(10-) cluster, the FAIMP treatment of the CO3(2-) units of the environment give smaller corrections, of ca. 100 cm(-1), for the ligand-field excitation energies, which is explained by the larger ligands of this cluster. However, the correction for the energy of the lowest LMCT transition is found to be ca. 600 cm(-1) for the CASSCF and ca. 1300 cm(-1) for the CASPT2 calculation.

  20. Review of specific effects in atmospheric dispersion calculations

    International Nuclear Information System (INIS)

    Underwood, B.Y.; Cooper, P.J.; Holloway, N.J.; Kaiser, G.D.; Nixon, W.

    1984-01-01

    This report consists of a series of 7 individual review chapters -written between 1980 and 1983- together with a summary document linking and overviewing the work. The topics covered are as follows: ''atmospheric dispersion in urban environments''; ''topographical effects in nuclear safety studies''; coastal effects and transport over water''; ''time-varying meteorology in consequence assessment''; ''building effects in nuclear safety studies''; effect of variations in mixing height on atmospheric dispersion''; ''the effect of turning of the wind with height on lateral dispersion''. Although the reviews are, on the whole, general in approach, emphasis has been given where appropriate to the impact of various phenomena on the assessment of reactor accident consequences. In general the work focuses on the 0-100 km range of distance downwind of the source. The reviews fulfil several functions: they serve as introductions to the subject areas; they outline theoretical and experimental developments; they act as reference documents providing a copious source of references for more detailed investigation of particular points; they raise unresolved technical issues and attempt to indicate principal uncertainties; they point to areas requiring further development

  1. Assessing the effect of electron density in photon dose calculations

    International Nuclear Information System (INIS)

    Seco, J.; Evans, P. M.

    2006-01-01

    Photon dose calculation algorithms (such as the pencil beam and collapsed cone, CC) model the attenuation of a primary photon beam in media other than water, by using pathlength scaling based on the relative mass density of the media to water. In this study, we assess if differences in the electron density between the water and media, with different atomic composition, can influence the accuracy of conventional photon dose calculations algorithms. A comparison is performed between an electron-density scaling method and the standard mass-density scaling method for (i) tissues present in the human body (such as bone, muscle, etc.), and for (ii) water-equivalent plastics, used in radiotherapy dosimetry and quality assurance. We demonstrate that the important material property that should be taken into account by photon dose algorithms is the electron density, and not the mass density. The mass-density scaling method is shown to overestimate, relative to electron-density predictions, the primary photon fluence for tissues in the human body and water-equivalent plastics, where 6%-7% and 10% differences were observed respectively for bone and air. However, in the case of patients, differences are expected to be smaller due to the large complexity of a treatment plan and of the patient anatomy and atomic composition and of the smaller thickness of bone/air that incident photon beams of a treatment plan may have to traverse. Differences have also been observed for conventional dose algorithms, such as CC, where an overestimate of the lung dose occurs, when irradiating lung tumors. The incorrect lung dose can be attributed to the incorrect modeling of the photon beam attenuation through the rib cage (thickness of 2-3 cm in bone upstream of the lung tumor) and through the lung and the oversimplified modeling of electron transport in convolution algorithms. In the present study, the overestimation of the primary photon fluence, using the mass-density scaling method, was shown

  2. Neoclassical resonant-plateau transport calculation in an effectively axisymmetrized tandem mirror with finite end plate resistance

    International Nuclear Information System (INIS)

    Katanuma, I.; Kiwamoto, Y.; Adachi, S.; Inutake, M.; Ishii, K.; Yatsu, K.; Sawada, K.; Miyoshi, S.

    1987-05-01

    Calculations are made for neoclassical resonant-plateau transports in the geometry of the effectively axisymmetrized tandem mirror GAMMA 10 magnetic field, which has minimum B inbord anchors inside the axisymmetric plug/barrier mirror cells. Azimuthal drifts at the local non-axisymmetric regions are included. The radial potential profile is determined by solving selfconsistently the charge neutrality equation. A finite resistance connecting end plate to machine ground provides appropriate boundary conditions on the radial electrostatic potential distribution so that it can be determined uniquely. The calculation is consistent with experimental results of GAMMA 10. (author)

  3. Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references.

    Science.gov (United States)

    Kuś, Tomasz; Krylov, Anna I

    2011-08-28

    The charge-stabilization method is applied to double ionization potential equation-of-motion (EOM-DIP) calculations to stabilize unstable dianion reference functions. The auto-ionizing character of the dianionic reference states spoils the numeric performance of EOM-DIP limiting applications of this method. We demonstrate that reliable excitation energies can be computed by EOM-DIP using a stabilized resonance wave function instead of the lowest energy solution corresponding to the neutral + free electron(s) state of the system. The details of charge-stabilization procedure are discussed and illustrated by examples. The choice of optimal stabilizing Coulomb potential, which is strong enough to stabilize the dianion reference, yet, minimally perturbs the target states of the neutral, is the crux of the approach. Two algorithms of choosing optimal parameters of the stabilization potential are presented. One is based on the orbital energies, and another--on the basis set dependence of the total Hartree-Fock energy of the reference. Our benchmark calculations of the singlet-triplet energy gaps in several diradicals show a remarkable improvement of the EOM-DIP accuracy in problematic cases. Overall, the excitation energies in diradicals computed using the stabilized EOM-DIP are within 0.2 eV from the reference EOM spin-flip values. © 2011 American Institute of Physics

  4. Review of specific effects in atmospheric dispersion calculations

    International Nuclear Information System (INIS)

    Underwood, B.Y.; Cooper, P.J.; Holloway, N.J.; Kaiser, G.D.; Nixon, W.

    1985-01-01

    This work consists of a series of ten individual review Chapters - written between 1980 and 1983 - together with a summary document linking and overviewing the work. The topics covered are as follows: 'Plume Rise in Nuclear Safety Studies'; 'Dry Deposition'; 'Wet Deposition'; 'Atmospheric Dispersion in Urban Environments'; 'Topographical Effects in Nuclear Safety Studies'; 'Coastal Effects and Transport over Water'; 'Time-Varying Meteorology in Consequence Assessment'; 'Building Effects in Nuclear Safety Studies'; 'Effect of Turning of the Wind with Height on Lateral Dispersion'. Although the reviews are, on the whole, general in approach, emphasis has been given where appropriate to the impact of various phenomena on th assessment of reactor accident consequences. In general the work focusses on the 0-100 km range of distance downwind of the source. The reviews fulfil several functions: they serve as introductions to the subject areas; they outline theoretical and experimental developments; they act as reference documents providing a copious source of references for more detailed investigation of particular points; they raise unresolved technical issues and attempt to indicate principal uncertainties; they point to areas requiring further development. (author)

  5. An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

    International Nuclear Information System (INIS)

    Poursina, Mohammad; Anderson, Kurt S.

    2014-01-01

    This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method

  6. An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

    Science.gov (United States)

    Poursina, Mohammad; Anderson, Kurt S.

    2014-08-01

    This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

  7. Quantum Nuclear Extension of Electron Nuclear Dynamics on Folded Effective-Potential Surfaces

    DEFF Research Database (Denmark)

    Hall, B.; Deumens, E.; Ohrn, Y.

    2014-01-01

    A perennial problem in quantum scattering calculations is accurate theoretical treatment of low energy collisions. We propose a method of extracting a folded, nonadiabatic, effective potential energy surface from electron nuclear dynamics (END) trajectories; we then perform nuclear wave packet...

  8. Pade approximants and the calculation of effective interactions

    International Nuclear Information System (INIS)

    Schucan, T.H.

    1975-01-01

    The analytic properties of the effective interaction in nuclei have become increasingly well understood in the last few years. It has been found that the corresponding series expansion diverges in most practical applications due to the occurrence of low lying collective states. It is the purpose of this paper to review and discuss an approximation scheme that has been used to rearrange this series with the aim to overcome the difficulties connected with its divergence. (orig./WL) [de

  9. Method of calculation overall equipment effectiveness in fertilizer factory

    Science.gov (United States)

    Siregar, I.; Muchtar, M. A.; Rahmat, R. F.; Andayani, U.; Nasution, T. H.; Sari, R. M.

    2018-02-01

    This research was conducted at a fertilizer company in Sumatra, where companies that produce fertilizers in large quantities to meet the needs of consumers. This company cannot be separated from issues related to the performance/effectiveness of the machinery and equipment. It can be seen from the engine that runs every day without a break resulted in not all of the quality of products in accordance with the quality standards set by the company. Therefore, to measure and improve the performance of the machine in the unit Plant Urea-1 as a whole then used method of Overall Equipment Effectiveness (OEE), which is one important element in the Total Productive Maintenance (TPM) to measure the effectiveness of the machine so that it can take measures to maintain that level. In July, August and September OEE values above the standard set at 85%. Meanwhile, in October, November and December have not reached the standard OEE values. The low value of OEE due to lack of time availability of machines for the production shut down due to the occurrence of the engine long enough so that the availability of reduced production time.

  10. Effects of Inventory Bias on Landslide Susceptibility Calculations

    Science.gov (United States)

    Stanley, T. A.; Kirschbaum, D. B.

    2017-01-01

    Many landslide inventories are known to be biased, especially inventories for large regions such as Oregon's SLIDO or NASA's Global Landslide Catalog. These biases must affect the results of empirically derived susceptibility models to some degree. We evaluated the strength of the susceptibility model distortion from postulated biases by truncating an unbiased inventory. We generated a synthetic inventory from an existing landslide susceptibility map of Oregon, then removed landslides from this inventory to simulate the effects of reporting biases likely to affect inventories in this region, namely population and infrastructure effects. Logistic regression models were fitted to the modified inventories. Then the process of biasing a susceptibility model was repeated with SLIDO data. We evaluated each susceptibility model with qualitative and quantitative methods. Results suggest that the effects of landslide inventory bias on empirical models should not be ignored, even if those models are, in some cases, useful. We suggest fitting models in well-documented areas and extrapolating across the study region as a possible approach to modeling landslide susceptibility with heavily biased inventories.

  11. Calculation of coulomb correlation potential in a turbulent non-ideal plasma with reduced degrees of freedom

    International Nuclear Information System (INIS)

    Dwivedi, C.B.; Bhattacharjee, M.

    1998-01-01

    A simple but reasonable physical model has been developed to find out the correlation potential in a turbulent non-ideal plasma. It is assumed that the turbulent plasma state comprises of weakly interacting pseudo particles i.e. nonlinear coherent structures like solitons with random distribution in space and time. The calculation is based on the lowest order binary interacting model of the nonlinear normal modes (pseudo particles) of the weakly correlated plasmas. Its implication in the phase transition of the correlated Coulomb gas is discussed. (author)

  12. Potential dependence of the effective attraction in doped C60

    International Nuclear Information System (INIS)

    Goff, W.E.; Phillips, P.

    1992-01-01

    In an effort to explain superconductivity in the alkali-doped C 60 , Chakravarty and Kivelson have proposed that there is a net effective electron attraction due to intramolecular Coulomb forces. The calculation makes use of a Hubbard model in which long-range interactions are absent. The authors show that this result strongly depends on the form of the electron-electron interaction and that for potentials with long-range interactions, e.g. an Ohno potential that interpolates between an on site energy and 1/r at large distances, they do not find an effective attraction. Reasonable screening does not significantly modify this result. This indicates that the electronic mechanism in the proposed form cannot be the primary source of an attractive interaction

  13. An assessment by calorimetric calculations of the potential thermal benefit of warming and humidification of insufflated carbon dioxide.

    Science.gov (United States)

    Roth, Jonathan V; Sea, Stephanie

    2014-06-01

    Heat transfer from a patient to warm and humidify insufflated carbon dioxide (CO2) during laparoscopic surgery may contribute to perioperative hypothermia. The magnitude of this effect was calculated using calorimetric calculations. Warming to 37°C and humidifying to 100%, each 100 L of insufflated CO2 would prevent a heat transfer of 3220 calories, which would result in a decrease of temperature by 0.06°C in a 70 kg patient after total body distribution of heat. We conclude that the thermal benefit of warming and humidifying insufflated CO2 is minor, particularly in comparison with other effective and inexpensive perioperative technologies, some of which are not always used out could easily be used. The decision to use heating and humidification of insufflated CO2 should be based on its other risks, benefits, and costs.

  14. Garlic: a review of potential therapeutic effects

    Science.gov (United States)

    Bayan, Leyla; Koulivand, Peir Hossain; Gorji, Ali

    2014-01-01

    Throughout history, many different cultures have recognized the potential use of garlic for prevention and treatment of different diseases. Recent studies support the effects of garlic and its extracts in a wide range of applications. These studies raised the possibility of revival of garlic therapeutic values in different diseases. Different compounds in garlic are thought to reduce the risk for cardiovascular diseases, have anti-tumor and anti-microbial effects, and show benefit on high blood glucose concentration. However, the exact mechanism of all ingredients and their long-term effects are not fully understood. Further studies are needed to elucidate the pathophysiological mechanisms of action of garlic as well as its efficacy and safety in treatment of various diseases. PMID:25050296

  15. Monte Carlo calculations of fast effects in uranium graphite lattices

    International Nuclear Information System (INIS)

    Beardwood, J.E.; Tyror, J.G.

    1962-12-01

    Details are given of the results of a series of computations of fast neutron effects in natural uranium metal/graphite cells. The computations were performed using the Monte Carlo code SPEC. It is shown that neutron capture in U238 is conveniently discussed in terms of a capture escape probability ζ as well as the conventional probability p. The latter is associated with the slowing down flux and has the classical exponential dependence on fuel-to-moderator volume ratio whilst the former is identified with the component of neutron flux above 1/E. (author)

  16. Could piracetam potentiate behavioural effects of psychostimulants?

    Science.gov (United States)

    Slais, Karel; Machalova, Alena; Landa, Leos; Vrskova, Dagmar; Sulcova, Alexandra

    2012-08-01

    Press and internet reports mention abuse of nootropic drug piracetam (PIR) in combination with psychostimulants methamphetamine (MET) or 4-methylenedioxymethamphetamine (MDMA). These combinations are believed to produce more profound desirable effects, while decreasing hangover. However, there is a lack of valid experimental studies on such drug-drug interactions in the scientific literature available. Our hypothesis proposes that a functional interaction exists between PIR and amphetamine psychostimulants (MET and MDMA) which can potentiate psychostimulant behavioural effects. Our hypothesis is supported by the results of our pilot experiment testing acute effects of drugs given to mice intraperitoneally (Vehicle, n=12; MET 2.5mg/kg, n=10; MDMA 2.5mg/kg, n=11; PIR 300 mg/kg, n=12; PIR+MET, n=12; PIR+MDMA, n=11) in the Open Field Test (Actitrack, Panlab, Spain). PIR given alone caused no significant changes in mouse locomotor/exploratory behaviour, whereas the same dose combined with either MET or MDMA significantly enhanced their stimulatory effects. Different possible neurobiological mechanism underlying drug-drug interaction of PIR with MET or MDMA are discussed, as modulation of dopaminergic, glutamatergic or cholinergic brain systems. However, the interaction with membrane phospholipids seems as the most plausible mechanism explaining PIR action on activities of neurotransmitter systems. Despite that our behavioural experiment cannot serve for explanation of the pharmacological mechanisms of these functional interactions, it shows that PIR effects can increase behavioural stimulation of amphetamine drugs. Thus, the reported combining of PIR with MET or MDMA by human abusers is not perhaps a coincidental phenomenon and may be based on existing PIR potential to intensify acute psychostimulant effects of these drugs of abuse. Copyright © 2012 Elsevier Ltd. All rights reserved.

  17. Numerical calculations of effective elastic properties of two cellular structures

    International Nuclear Information System (INIS)

    Tuncer, Enis

    2005-01-01

    Young's moduli of regular two-dimensional truss-like and eye-shaped structures are simulated using the finite element method. The structures are idealizations of soft polymeric materials used in ferro-electret applications. In the simulations, the length scales of the smallest representative units are varied, which changes the dimensions of the cell walls in the structures. A power-law expression with a quadratic as the exponent term is proposed for the effective Young's moduli of the systems as a function of the solid volume fraction. The data are divided into three regions with respect to the volume fraction: low, intermediate and high. The parameters of the proposed power-law expression in each region are later represented as a function of the structural parameters, the unit-cell dimensions. The expression presented can be used to predict a structure/property relationship in materials with similar cellular structures. The contribution of the cell-wall thickness to the elastic properties becomes significant at concentrations >0.15. The cell-wall thickness is the most significant factor in predicting the effective Young's modulus of regular cellular structures at high volume fractions of solid. At lower concentrations of solid, the eye-shaped structure yields a lower Young's modulus than a truss-like structure with similar anisotropy. Comparison of the numerical results with those of experimental data for poly(propylene) show good agreement regarding the influence of cell-wall thickness on elastic properties of thin cellular films

  18. Synthesis, crystal structure, vibrational spectra and theoretical calculations of quantum chemistry of a potential antimicrobial Meldrum's acid derivative

    Science.gov (United States)

    Campelo, M. J. M.; Freire, P. T. C.; Mendes Filho, J.; de Toledo, T. A.; Teixeira, A. M. R.; da Silva, L. E.; Bento, R. R. F.; Faria, J. L. B.; Pizani, P. S.; Gusmão, G. O. M.; Coutinho, H. D. M.; Oliveira, M. T. A.

    2017-10-01

    A new derivative of Meldrum's acid 5-((5-chloropyridin-2-ylamino)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CYMM) of molecular formula C12H11ClN2O4 was synthesized and structurally characterized using single crystal X-ray diffraction technique. The vibrational properties of the crystal were studied by Fourier Transform infrared (FT-IR), Fourier Transform Raman (FT-Raman) techniques and theoretical calculations of quantum chemistry using Density functional theory (DFT) and Density functional perturbation theory (DFPT). A comparison with experimental spectra allowed the assignment of all the normal modes. The descriptions of the normal modes were carried by means of potential energy distribution (PED). Additionally, analysis of the antimicrobial activity and antibiotic resistance modulatory activity was carried out to evaluate the antibacterial potential of the CYMM.

  19. CALCULATION OF SHOCK-WAVE PULSE EFFECT ON OUTSTRETCHED SPINE

    Directory of Open Access Journals (Sweden)

    G. A. Esman

    2011-01-01

    Full Text Available Combined effects of a shock-wave pulse method and mechanotherapy on a spine is considered as an alternative to conservative and operative methods.Methodology for spinal disease treatment while applying a shock-wave therapy is characterized by the following specific features. Firstly, it is necessary to limit a penetration depth of shock pulses in a biological object in order to exclude damage to a spinal cord. Secondly, it is necessary to limit an energy flux density:Imax≤ 0,280 J∕m2and  pressure in focus:PFmax≤ 0,040 MPа,in order to exclude traumatizing of spinal tissue and only stimulate blood  circulation and metabolic processes in them.Where an acceptable value of the force acting on the inter-vertebral disc while a shock wave is passing is determined by the following formula: F max = PFmaxS = PFmax πr02 = 0,040 ∙106 ∙3,14 ∙(8∙10-32 = 9 N, where r0 – a focal spot radius, mm.Mechanotherapy is applied in combination with the shock-wave therapy and it presupposes the following: an outstretching force acts created in a longitudinal direction of the spine and it is directed across a vertebral column, whose value usually ranges from 50 to 500 N.   

  20. Using BRDFs for accurate albedo calculations and adjacency effect corrections

    Energy Technology Data Exchange (ETDEWEB)

    Borel, C.C.; Gerstl, S.A.W.

    1996-09-01

    In this paper the authors discuss two uses of BRDFs in remote sensing: (1) in determining the clear sky top of the atmosphere (TOA) albedo, (2) in quantifying the effect of the BRDF on the adjacency point-spread function and on atmospheric corrections. The TOA spectral albedo is an important parameter retrieved by the Multi-angle Imaging Spectro-Radiometer (MISR). Its accuracy depends mainly on how well one can model the surface BRDF for many different situations. The authors present results from an algorithm which matches several semi-empirical functions to the nine MISR measured BRFs that are then numerically integrated to yield the clear sky TOA spectral albedo in four spectral channels. They show that absolute accuracies in the albedo of better than 1% are possible for the visible and better than 2% in the near infrared channels. Using a simplified extensive radiosity model, the authors show that the shape of the adjacency point-spread function (PSF) depends on the underlying surface BRDFs. The adjacency point-spread function at a given offset (x,y) from the center pixel is given by the integral of transmission-weighted products of BRDF and scattering phase function along the line of sight.

  1. Numerical calculation of transient field effects in quenching superconducting magnets

    International Nuclear Information System (INIS)

    Schwerg, Juljan Nikolai

    2010-01-01

    The maximum obtainable magnetic induction of accelerator magnets, relying on normal conducting cables and iron poles, is limited to around 2 T because of ohmic losses and iron saturation. Using superconducting cables, and employing permeable materials merely to reduce the fringe field, this limit can be exceeded and fields of more than 10 T can be obtained. A quench denotes the sudden transition from the superconducting to the normal conducting state. The drastic increase in electrical resistivity causes ohmic heating. The dissipated heat yields a temperature rise in the coil and causes the quench to propagate. The resulting high voltages and excessive temperatures can result in an irreversible damage of the magnet - to the extend of a cable melt-down. The quench behavior of a magnet depends on numerous factors, e.g. the magnet design, the applied magnet protection measures, the external electrical network, electrical and thermal material properties, and induced eddy current losses. The analysis and optimization of the quench behavior is an integral part of the construction of any superconducting magnet. The dissertation is divided in three complementary parts, i.e. the thesis, the detailed treatment and the appendix. In the thesis the quench process in superconducting accelerator magnets is studied. At first, we give an overview over features of accelerator magnets and physical phenomena occurring during a quench. For all relevant effects numerical models are introduced and adapted. The different models are weakly coupled in the quench algorithm and solved by means of an adaptive time-stepping method. This allows to resolve the variation of material properties as well as time constants. The quench model is validated by means of measurement data from magnets of the Large Hadron Collider. In a second step, we show results of protection studies for future accelerator magnets. The thesis ends with a summary of the results and a critical outlook on aspects which could

  2. Numerical calculation of transient field effects in quenching superconducting magnets

    Energy Technology Data Exchange (ETDEWEB)

    Schwerg, Juljan Nikolai

    2010-07-01

    The maximum obtainable magnetic induction of accelerator magnets, relying on normal conducting cables and iron poles, is limited to around 2 T because of ohmic losses and iron saturation. Using superconducting cables, and employing permeable materials merely to reduce the fringe field, this limit can be exceeded and fields of more than 10 T can be obtained. A quench denotes the sudden transition from the superconducting to the normal conducting state. The drastic increase in electrical resistivity causes ohmic heating. The dissipated heat yields a temperature rise in the coil and causes the quench to propagate. The resulting high voltages and excessive temperatures can result in an irreversible damage of the magnet - to the extend of a cable melt-down. The quench behavior of a magnet depends on numerous factors, e.g. the magnet design, the applied magnet protection measures, the external electrical network, electrical and thermal material properties, and induced eddy current losses. The analysis and optimization of the quench behavior is an integral part of the construction of any superconducting magnet. The dissertation is divided in three complementary parts, i.e. the thesis, the detailed treatment and the appendix. In the thesis the quench process in superconducting accelerator magnets is studied. At first, we give an overview over features of accelerator magnets and physical phenomena occurring during a quench. For all relevant effects numerical models are introduced and adapted. The different models are weakly coupled in the quench algorithm and solved by means of an adaptive time-stepping method. This allows to resolve the variation of material properties as well as time constants. The quench model is validated by means of measurement data from magnets of the Large Hadron Collider. In a second step, we show results of protection studies for future accelerator magnets. The thesis ends with a summary of the results and a critical outlook on aspects which could

  3. Calculation of the effective dose from natural radioactivity sources in soil using MCNP code

    International Nuclear Information System (INIS)

    Krstic, D.; Nikezic, D.

    2008-01-01

    Full text: Effective dose delivered by photon emitted from natural radioactivity in soil was calculated in this report. Calculations have been done for the most common natural radionuclides in soil as 238 U, 232 Th series and 40 K. A ORNL age-dependent phantom and the Monte Carlo transport code MCNP-4B were employed to calculate the energy deposited in all organs of phantom.The effective dose was calculated according to ICRP74 recommendations. Conversion coefficients of effective dose per air kerma were determined. Results obtained here were compared with other authors

  4. Calculation of the effective dose from natural radioactivity in soil using MCNP code.

    Science.gov (United States)

    Krstic, D; Nikezic, D

    2010-01-01

    Effective dose delivered by photon emitted from natural radioactivity in soil was calculated in this work. Calculations have been done for the most common natural radionuclides in soil (238)U, (232)Th series and (40)K. A ORNL human phantoms and the Monte Carlo transport code MCNP-4B were employed to calculate the energy deposited in all organs. The effective dose was calculated according to ICRP 74 recommendations. Conversion factors of effective dose per air kerma were determined. Results obtained here were compared with other authors. Copyright 2009 Elsevier Ltd. All rights reserved.

  5. On the effective quark potential in baryons

    International Nuclear Information System (INIS)

    Gromes, D.

    1977-01-01

    The splitting of the non-strange members of the first excited level [70,1 - ] 1 of baryon resonances is analysed. The spin-dependent forces (spin-spin, spin-orbit, tensor) are supposed to arise from the Coulomb term due to one-gluon exchange, from the long-range linearly rising part of the potential, and from additional 'hard-core' spin-spin terms which may be generated by higher-order graphs contributing to the qq kernel. For the long range part it is assumed either that it comes from a superposition of a vector and a scalar kernel of the form epsilon(γsup(μ) X γsub(μ) X 1) + (1 - epsilon)(1 X 1 X 1) (+ permutations), or, alternatively, that it arises from a vector exchange with an anomalous moment kappa in the quark-gluon vertex. Values of epsilon approximately 0 or kappa approximately -1 turn out to be favoured. The strong coupling constant and the slope of the linear potential come out in the correct order of magnitude. Very large hard-core spin-spin terms are needed. This fact makes the determination of the effective potential from the underlying theory of quantum chromodynamics as well as the phenomenological analysis of the observed spectra rather problematic. (Auth.)

  6. Non-standard perturbative methods for the effective potential in λφ4 QFT

    International Nuclear Information System (INIS)

    Okopinska, A.

    1986-07-01

    The effective potential in scalar QFT is calculated in the non-standard perturbative methods and compared with the conventional loop expansion. In the space time dimensions 0 and 1 the results are compared with the ''exact'' effective potential obtained numerically. In 4 dimensions we show that λφ 4 theory is non-interacting. (author)

  7. Conservatism in effective dose calculations for accident events involving fuel reprocessing waste tanks.

    Science.gov (United States)

    Bevelacqua, J J

    2011-07-01

    Conservatism in the calculation of the effective dose following an airborne release from an accident involving a fuel reprocessing waste tank is examined. Within the regulatory constraints at the Hanford Site, deterministic effective dose calculations are conservative by at least an order of magnitude. Deterministic calculations should be used with caution in reaching decisions associated with required safety systems and mitigation philosophy related to the accidental release of airborne radioactive material to the environment.

  8. Potential effects of organizational uncertainty on safety

    International Nuclear Information System (INIS)

    Durbin, N.E.; Lekberg, A.; Melber, B.D.

    2001-12-01

    When organizations face significant change - reorganization, mergers, acquisitions, down sizing, plant closures or decommissioning - both the organizations and the workers in those organizations experience significant uncertainty about the future. This uncertainty affects the organization and the people working in the organization - adversely affecting morale, reducing concentration on safe operations, and resulting in the loss of key staff. Hence, organizations, particularly those using high risk technologies, which are facing significant change need to consider and plan for the effects of organizational uncertainty on safety - as well as planning for other consequences of change - technical, economic, emotional, and productivity related. This paper reviews some of what is known about the effects of uncertainty on organizations and individuals, discusses the potential consequences of uncertainty on organizational and individual behavior, and presents some of the implications for safety professionals

  9. Potential effects of organizational uncertainty on safety

    Energy Technology Data Exchange (ETDEWEB)

    Durbin, N.E. [MPD Consulting Group, Kirkland, WA (United States); Lekberg, A. [Swedish Nuclear Power Inspectorate, Stockholm (Sweden); Melber, B.D. [Melber Consulting, Seattle WA (United States)

    2001-12-01

    When organizations face significant change - reorganization, mergers, acquisitions, down sizing, plant closures or decommissioning - both the organizations and the workers in those organizations experience significant uncertainty about the future. This uncertainty affects the organization and the people working in the organization - adversely affecting morale, reducing concentration on safe operations, and resulting in the loss of key staff. Hence, organizations, particularly those using high risk technologies, which are facing significant change need to consider and plan for the effects of organizational uncertainty on safety - as well as planning for other consequences of change - technical, economic, emotional, and productivity related. This paper reviews some of what is known about the effects of uncertainty on organizations and individuals, discusses the potential consequences of uncertainty on organizational and individual behavior, and presents some of the implications for safety professionals.

  10. Potential effects of sulforaphane to fight obesity.

    Science.gov (United States)

    Martins, Tânia; Colaço, Bruno; Venâncio, Carlos; Pires, Maria J; Oliveira, Paula A; Rosa, Eduardo; Antunes, Luís M

    2018-06-01

    Obesity is linked to the onset of many diseases such as diabetes mellitus, cardiovascular diseases and cancer, among others. The prevalence of obesity nearly doubled worldwide between 1980 and 2014. Simultaneously, in the last decade, the effects of sulforaphane as a potential treatment for obesity have been investigated, with promising results. Fruits and vegetables and their processed agri-food co-products are good sources of natural health-promoting compounds. Brassica crops are among the most produced crops in the world and are a good source of glucoraphanin, which, following hydrolysis, releases sulforaphane. The Brassicaceae family generates large amounts of co-products with no intended use, causing negative economic and environmental impact. Valorization of these co-products could be achieved through their exploitation for the extraction of bioactive compounds such as sulforaphane. However, the extraction process still needs further improvement for its economic feasibility. This article reviews the potential effects of sulforaphane in the treatment of obesity, linked to the relevance of giving Brassica co-products added value, which is of key importance for the competitiveness of farmers and the agri-food industry. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

  11. Theoretical study of non reactive collisions between alkaline atoms and hydrogen or deuterium molecules. Calculations and analysis of the potential surfaces. Application to the fine structure transitions of the Rubidium

    International Nuclear Information System (INIS)

    Rossi, F.N.

    1986-10-01

    The adiabatic potential lines are first obtained through the use of a pseudo-potential, depending on the electronic orbital moment. A perturbative method is then used to generate the potential surfaces, according to the potential lines. A quantum calculation in the thermal energy domain is realized, for the cross-sections concerning the structure transitions of the Rubidium, induced by the collision with hydrogen or deuterium molecules. This allowed the interpretation of the experimentally observed isotopic effect [fr

  12. Effect of relative humidity on solar potential

    International Nuclear Information System (INIS)

    Soezen, Adnan; Arcaklioglu, Erol

    2005-01-01

    In this study, the effect of relative humidity on solar potential is investigated using artificial neural-networks. Two different models are used to train the neural networks. Meteorological and geographical data (latitude, longitude, altitude, month, mean sunshine-duration, and mean temperature) are used in the input layer of the network (Model 1). But, relative humidity values are added to one network in model (Model 2). In other words, the only difference between the models is relative humidity. New formulae based on meteorological and geographical data, have been developed to determine the solar energy potential in Turkey using the networks' weights for both models. Scaled conjugate gradient (SCG) and Levenberg-Marquardt (LM) learning algorithms and a logistic sigmoid transfer-function were used in the network. The best approach was obtained by the SCG algorithm with nine neurons for both models. Meteorological data for the four years, 2000-2003, for 18 cities (Artvin, Cesme, Bozkurt, Malkara, Florya, Tosya, Kizilcahamam, Yenisehir, Edremit, Gediz, Kangal, Solhan, Ergani, Selcuk, Milas, Seydisehir, Siverek and Kilis) spread over Turkey have been used as data in order to train the neural network. Solar radiation is in output layer. One month for each city was used as test data, and these months have not been used for training. The maximum mean absolute percentage errors (MAPEs) for Tosya are 2.770394% and 2.8597% for Models 1 and 2, respectively. The minimum MAPEs for Seydisehir are 1.055205% and 1.041% with R 2 (99.9862%, 99.9842%) for Models 1 and 2, respectively, in the SCG algorithm with nine neurons. The best value of R 2 for Models 1 and 2 are for Seydisehir. The minimum value of R 2 for Model 1 is 99.8855% for Tosya, and the value for Model 2 is 99.9001% for Yenisehir. Results show that the humidity has only a negligible effect upon the prediction of solar potential using artificial neural-networks

  13. Radiation effect calculation means of the Crisis Technical Center of the Nuclear Safety and Protection Institut

    International Nuclear Information System (INIS)

    Crabol, B.; Manesse, D.; Robeau, D.

    1989-07-01

    The available calculation tools of the Crisis Technical Center (CTC), for the analysis and evaluation of radiation effects from a nuclear accident, are presented. The CTC calculation unit depends on local means, and on the National Meteorology system, in order to collect the data needed for the atmospheric waste diffusion evaluation. For the radiation dose calculations, plotters and software allowing the analysis of all waste Kinetics and all the meteorological conditions are available. The work developed by CTC calculation unit enables an easy application of the calculation tools as well as the results obtention. Images from data bases are provided to complete the obtained results [fr

  14. Multi-instantons and exact results II: specific cases, higher-order effects, and numerical calculations

    International Nuclear Information System (INIS)

    Zinn-Justin, Jean; Jentschura, Ulrich D.

    2004-01-01

    In this second part of the treatment of instantons in quantum mechanics, the focus is on specific calculations related to a number of quantum mechanical potentials with degenerate minima. We calculate the leading multi-instanton contributions to the partition function, using the formalism introduced in the first part of the treatise [Ann. Phys. (N. Y.) (previous issue) (2004)]. The following potentials are considered: (i) asymmetric potentials with degenerate minima, (ii) the periodic cosine potential, (iii) anharmonic oscillators with radial symmetry, and (iv) a specific potential which bears an analogy with the Fokker-Planck equation. The latter potential has the peculiar property that the perturbation series for the ground-state energy vanishes to all orders and is thus formally convergent (the ground-state energy, however, is non-zero and positive). For the potentials (ii), (iii), and (iv), we calculate the perturbative B-function as well as the instanton A-function to fourth order in g. We also consider the double-well potential in detail, and present some higher-order analytic as well as numerical calculations to verify explicitly the related conjectures up to the order of three instantons. Strategies analogous to those outlined here could result in new conjectures for problems where our present understanding is more limited

  15. Radion effective potential in the brane-world

    International Nuclear Information System (INIS)

    Garriga, Jaume; Pujolas, Oriol; Tanaka, Takahiro

    2001-01-01

    We show that in brane-world scenarios with warped extra dimensions, the Casimir force due to bulk matter fields may be sufficient to stabilize the radion field phi. In particular, we calculate one loop effective potential for phi induced by bulk gravitons and other possible massless bulk fields in the Randall-Sundrum background. This potential has a local extremum, which can be a maximum or a minimum depending on the detailed bulk matter content. If the parameters of the background are chosen so that the hierarchy problem is solved geometrically, then the radion mass induced by Casimir corrections is hierarchically smaller than the TeV. Hence, in this important case, we must invoke an alternative mechanism (classical or nonperturbative) which gives the radion a sizable mass, to make it compatible with observations

  16. Radion effective potential in the brane-world

    Energy Technology Data Exchange (ETDEWEB)

    Garriga, Jaume E-mail: garriga@ifae.es; Pujolas, Oriol; Tanaka, Takahiro

    2001-07-02

    We show that in brane-world scenarios with warped extra dimensions, the Casimir force due to bulk matter fields may be sufficient to stabilize the radion field phi. In particular, we calculate one loop effective potential for phi induced by bulk gravitons and other possible massless bulk fields in the Randall-Sundrum background. This potential has a local extremum, which can be a maximum or a minimum depending on the detailed bulk matter content. If the parameters of the background are chosen so that the hierarchy problem is solved geometrically, then the radion mass induced by Casimir corrections is hierarchically smaller than the TeV. Hence, in this important case, we must invoke an alternative mechanism (classical or nonperturbative) which gives the radion a sizable mass, to make it compatible with observations.

  17. Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

    International Nuclear Information System (INIS)

    Li, Y.; Krieger, J.B.; Norman, M.R.; Iafrate, G.J.

    1991-01-01

    The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP

  18. Calculating the Effect of External Shading on the Solar Heat Gain Coefficient of Windows

    Energy Technology Data Exchange (ETDEWEB)

    Kohler, Christian [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Shukla, Yash [CEPT Univ., Ahmedabad (India); Rawal, Rajan [CEPT Univ., Ahmedabad (India)

    2017-08-09

    Current prescriptive building codes have limited ways to account for the effect of solar shading, such as overhangs and awnings, on window solar heat gains. We propose two new indicators, the adjusted Solar Heat Gain Coefficient (aSHGC) which accounts for external shading while calculating the SHGC of a window, and a weighted SHGC (SHGCw) which provides a seasonal SHGC weighted by solar intensity. We demonstrate a method to calculate these indices using existing tools combined with additional calculations. The method is demonstrated by calculating the effect of an awning on a clear double glazing in New Delhi.

  19. Angle-resolved effective potentials for disk-shaped molecules

    Energy Technology Data Exchange (ETDEWEB)

    Heinemann, Thomas, E-mail: thomas.heinemann@tu-berlin.de; Klapp, Sabine H. L., E-mail: klapp@physik.tu-berlin.de [Institut für Theoretische Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Palczynski, Karol, E-mail: karol.palczynski@helmholtz-berlin.de; Dzubiella, Joachim, E-mail: joachim.dzubiella@helmholtz-berlin.de [Institut für Physik, Humboldt Universität zu Berlin, Newtonstraße 15, 12489 Berlin (Germany); Helmholtz Zentrum Berlin (HZB), Institute of Soft Matter and Functional Materials, Hahn-Meitner Platz 1, 14109 Berlin (Germany)

    2014-12-07

    We present an approach for calculating coarse-grained angle-resolved effective pair potentials for uniaxial molecules. For integrating out the intramolecular degrees of freedom we apply umbrella sampling and steered dynamics techniques in atomistically-resolved molecular dynamics (MD) computer simulations. Throughout this study we focus on disk-like molecules such as coronene. To develop the methods we focus on integrating out the van der Waals and intramolecular interactions, while electrostatic charge contributions are neglected. The resulting coarse-grained pair potential reveals a strong temperature and angle dependence. In the next step we fit the numerical data with various Gay-Berne-like potentials to be used in more efficient simulations on larger scales. The quality of the resulting coarse-grained results is evaluated by comparing their pair and many-body structure as well as some thermodynamic quantities self-consistently to the outcome of atomistic MD simulations of many-particle systems. We find that angle-resolved potentials are essential not only to accurately describe crystal structures but also for fluid systems where simple isotropic potentials start to fail already for low to moderate packing fractions. Further, in describing these states it is crucial to take into account the pronounced temperature dependence arising in selected pair configurations due to bending fluctuations.

  20. Nanomaterials potentiating standard chemotherapy drugs' effect

    Science.gov (United States)

    Kazantsev, S. O.; Korovin, M. S.

    2017-09-01

    Application of antitumor chemotherapeutic drugs is hindered by a number of barriers, multidrug resistance that makes effective drug deposition inside cancer cells difficult is among them. Recent research shows that potential efficiency of anticancer drugs can be increased with nanoparticles. This review is devoted to the application of nanoparticles for cancer treatment. Various types of nanoparticles currently used in medicine are reviewed. The nanoparticles that have been used for cancer therapy and targeted drug delivery to damaged sites of organism are described. Also, the possibility of nanoparticles application for cancer diagnosis that could help early detection of tumors is discussed. Our investigations of antitumor activity of low-dimensional nanostructures based on aluminum oxides and hydroxides are briefly reviewed.

  1. Accurate orbital-dependent correlation and exchange-correlation potentials from non-iterative ab initio dft calculations

    Science.gov (United States)

    Grabowski, Ireneusz; Lotrich, Victor

    2005-08-01

    A new approximate non-iterative procedure to obtain accurate correlation and exchange-correlation potentials of Kohn-Sham (KS) density functional theory (DFT) is presented. By carrying out only one step of the correlated optimized effective potential (OEP) iterations following the standard iterative exchange-only OEP, one can recover accurate correlation potentials corresponding to the orbital-dependent second-order many-body perturbation theory [MBPT(2)] energy functional that are hardly discernible from those obtained by the more expensive, fully iterative procedure. This new 'one-step' OEP-MBPT(2) algorithm reflects the non-iterative, perturbative algorithm of standard, canonical MBPT(2) of ab initio wave function theory, while it allows the correlation potentials to readjust and include the majority of the MBPT(2) correlation effect. It is also flexible in the treatment of exchange and the Hartree-Fock orbitals may be used in lieu of the exchange-only OEP orbitals, when the correlation or exchange-correlation potential is of interest.

  2. An Effective Method to Accurately Calculate the Phase Space Factors for β"-β"- Decay

    International Nuclear Information System (INIS)

    Horoi, Mihai; Neacsu, Andrei

    2016-01-01

    Accurate calculations of the electron phase space factors are necessary for reliable predictions of double-beta decay rates and for the analysis of the associated electron angular and energy distributions. We present an effective method to calculate these phase space factors that takes into account the distorted Coulomb field of the daughter nucleus, yet it allows one to easily calculate the phase space factors with good accuracy relative to the most exact methods available in the recent literature.

  3. Calculating the Efficiency of Steam Boilers Based on Its Most Effecting Factors: A Case Study

    OpenAIRE

    Nabil M. Muhaisen; Rajab Abdullah Hokoma

    2012-01-01

    This paper is concerned with calculating boiler efficiency as one of the most important types of performance measurements in any steam power plant. That has a key role in determining the overall effectiveness of the whole system within the power station. For this calculation, a Visual-Basic program was developed, and a steam power plant known as El-Khmus power plant, Libya was selected as a case study. The calculation of the boiler efficiency was applied by using heating ...

  4. Effective calculation algorithm for nuclear chains of arbitrary length and branching

    International Nuclear Information System (INIS)

    Chirkov, V.A.; Mishanin, B.V.

    1994-01-01

    An effective algorithm for calculation of the isotope concentration in the spent nuclear fuel when it is kept in storage, is presented. Using the superposition principle and representing the transfer function in a rather compact form it becomes possible achieve high calculation speed and a moderate computer code size. The algorithm is applied for the calculation of activity, energy release and toxicity of heavy nuclides and products of their decay when the fuel is kept in storage. (authors). 1 ref., 4 tabs

  5. Normal coordinate treatment of liquid water and calculation of vapor pressure isotope effects

    International Nuclear Information System (INIS)

    Gellai, B.; Van Hook, W.A.

    1983-01-01

    A vibrational analysis of liquid water is reported, assuming a completely hydrogen-bonded network with continuously varying strengths of the hydrogen bonds. Frequency distribution calculations are made for intramolecular stretching and bending modes and for the intramolecular frequency region. The calculated distributions are compared with the experimental spectroscopic ones. As another test, vapor pressure isotope effects are calculated from the theoretical distributions for some isotopic water molecules. Results are compared with those of other authors obtained from a mixture model. (author)

  6. The calculation of electron chemical potential and ion charge state and their influence on plasma conductivity in electrical explosion of metal wire

    International Nuclear Information System (INIS)

    Shi, Zongqian; Wang, Kun; Li, Yao; Shi, Yuanjie; Wu, Jian; Jia, Shenli

    2014-01-01

    The electron chemical potential and ion charge state (average ion charge and ion distribution) are important parameters in calculating plasma conductivity in electrical explosion of metal wire. In this paper, the calculating method of electron chemical potential and ion charge state is discussed at first. For the calculation of electron chemical potential, the ideal free electron gas model and Thomas-Fermi model are compared and analyzed in terms of the coupling constant of plasma. The Thomas-Fermi ionization model, which is used to calculate ion charge state, is compared with the method based on Saha equation. Furthermore, the influence of electron degenerated energy levels and ion excited states in Saha equation on the ion charge state is also analyzed. Then the influence of different calculating methods of electron chemical potential and ion charge state on plasma conductivity is discussed by applying them in the Lee-More conductivity model

  7. A comparison of methods used to calculate normal background concentrations of potentially toxic elements for urban soil

    Energy Technology Data Exchange (ETDEWEB)

    Rothwell, Katherine A., E-mail: k.rothwell@ncl.ac.uk; Cooke, Martin P., E-mail: martin.cooke@ncl.ac.uk

    2015-11-01

    To meet the requirements of regulation and to provide realistic remedial targets there is a need for the background concentration of potentially toxic elements (PTEs) in soils to be considered when assessing contaminated land. In England, normal background concentrations (NBCs) have been published for several priority contaminants for a number of spatial domains however updated regulatory guidance places the responsibility on Local Authorities to set NBCs for their jurisdiction. Due to the unique geochemical nature of urban areas, Local Authorities need to define NBC values specific to their area, which the national data is unable to provide. This study aims to calculate NBC levels for Gateshead, an urban Metropolitan Borough in the North East of England, using freely available data. The ‘median + 2MAD’, boxplot upper whisker and English NBC (according to the method adopted by the British Geological Survey) methods were compared for test PTEs lead, arsenic and cadmium. Due to the lack of systematically collected data for Gateshead in the national soil chemistry database, the use of site investigation (SI) data collected during the planning process was investigated. 12,087 SI soil chemistry data points were incorporated into a database and 27 comparison samples were taken from undisturbed locations across Gateshead. The SI data gave high resolution coverage of the area and Mann–Whitney tests confirmed statistical similarity for the undisturbed comparison samples and the SI data. SI data was successfully used to calculate NBCs for Gateshead and the median + 2MAD method was selected as most appropriate by the Local Authority according to the precautionary principle as it consistently provided the most conservative NBC values. The use of this data set provides a freely available, high resolution source of data that can be used for a range of environmental applications. - Highlights: • The use of site investigation data is proposed for land contamination studies

  8. Orbital correlation effects. II. Potential curve and ionization potential of boron hydride

    International Nuclear Information System (INIS)

    Mehler, E.L.; Van der Vele, G.A.; Nieuwpoort, W.C.

    1975-01-01

    With the help of the independent pair-potential approximation (IPPA) the valence-shell correlation effects in BH have been calculated at nine internuclear separations. The results are compared with several other methods, including the coupled electron pair approximation (CEPA) and a full configuration interaction expansion. The stability of the IPPA against a unitary transformation of the occupied orbitals has also been investigated, and it is shown that the IPPA is nearly invariant against such transformations. The Dunham procedure has been applied to the results, and the spectroscopic constants obtained from the various approximations are compared. It is furthermore demonstrated that many of the defects present in the Hartree--Fock part of the potential curve and arising from the use of medium-quality basis sets can be eliminated by combining the correlation results with Hartree--Fock results from good-quality basis sets and reapplying the Dunham procedure. Finally the IPPA has been applied to BH + , and the first vertical ionization potential of BH was determined

  9. Two-loop effective potential for Wess-Zumino model using superfields

    International Nuclear Information System (INIS)

    Santos, R.P. dos; Srivastava, P.P.

    1989-01-01

    For the case of several interacting chiral superfields the propagators for the unconstrained superfield potentials in the 'shifted' theory, where the supersymmetry is explicity broken, are derived in a compact form. They are used to compute the one-loop effective potential in the general case, while a superfield calculation of the renormalized effective potential to two loops for the Wess-Zumino models is performed. (authors) [pt

  10. Effective field theory approaches for tensor potentials

    Energy Technology Data Exchange (ETDEWEB)

    Jansen, Maximilian

    2016-11-14

    Effective field theories are a widely used tool to study physical systems at low energies. We apply them to systematically analyze two and three particles interacting via tensor potentials. Two examples are addressed: pion interactions for anti D{sup 0}D{sup *0} scattering to dynamically generate the X(3872) and dipole interactions for two and three bosons at low energies. For the former, the one-pion exchange and for the latter, the long-range dipole force induce a tensor-like structure of the potential. We apply perturbative as well as non-perturbative methods to determine low-energy observables. The X(3872) is of major interest in modern high-energy physics. Its exotic characteristics require approaches outside the range of the quark model for baryons and mesons. Effective field theories represent such methods and provide access to its peculiar nature. We interpret the X(3872) as a hadronic molecule consisting of neutral D and D{sup *} mesons. It is possible to apply an effective field theory with perturbative pions. Within this framework, we address chiral as well as finite volume extrapolations for low-energy observables, such as the binding energy and the scattering length. We show that the two-point correlation function for the D{sup *0} meson has to be resummed to cure infrared divergences. Moreover, next-to-leading order coupling constants, which were introduced by power counting arguments, appear to be essential to renormalize the scattering amplitude. The binding energy as well as the scattering length display a moderate dependence on the light quark masses. The X(3872) is most likely deeper bound for large light quark masses. In a finite volume on the other hand, the binding energy significantly increases. The dependence on the light quark masses and the volume size can be simultaneously obtained. For bosonic dipoles we apply a non-perturbative, numerical approach. We solve the Lippmann-Schwinger equation for the two-dipole system and the Faddeev

  11. Correction for adiabatic effects in lethe calculated instantaneous gas consumption of scuba dives

    NARCIS (Netherlands)

    Schellart, Nico A. M.; Le Péchon, Jean-Claude

    2015-01-01

    Introduction: In scuba-diving practice, instantaneous gas consumption is generally calculated from the fall in cylinder pressure without considering the effects of water temperature (heat transfer) and adiabatic processes. We aimed to develop a simple but precise method for calculating the

  12. Carmen system: a code block for neutronic PWR calculation by diffusion theory with spacedependent feedback effects

    International Nuclear Information System (INIS)

    Ahnert, C.; Aragones, J.M.

    1982-01-01

    The Carmen code (theory and user's manual) is described. This code for assembly and core calculations uses diffusion theory (Citation), with feedback in the cross sections by zone due to the effects of burnup, water density, fuel temperature, Xenon and Samarium. The burnup calculation of a full cycle is solved in only an execution of Carmen, and in a reduced computer time. (auth.)

  13. On thermal vibration effects in diffusion model calculations of blocking dips

    International Nuclear Information System (INIS)

    Fuschini, E.; Ugozzoni, A.

    1983-01-01

    In the framework of the diffusion model, a method for calculating blocking dips is suggested that takes into account thermal vibrations of the crystal lattice. Results of calculations of the diffusion factor and the transverse energy distribution taking into accoUnt scattering of the channeled particles at thermal vibrations of lattice nuclei, are presented. Calculations are performed for α-particles with the energy of 2.12 MeV at 300 K scattered by Al crystal. It is shown that calculations performed according to the above method prove the necessity of taking into account effects of multiple scattering under blocking conditions

  14. Calculation of intermolecular potentials for H2−H2 and H2−O2 dimers ab initio and prediction of second virial coefficients

    International Nuclear Information System (INIS)

    Pham Van, Tat; Deiters, Ulrich K.

    2015-01-01

    Highlights: • We construct the angular orientations of dimers H 2 −H 2 and H 2 −O 2 . • We calculate the ab initio intermolecular interaction energies for all built orientations. • Extrapolating the interaction energies to the complete basis set limit aug-cc-pV23Z. • We develop two 5-site ab initio intermolecular potentials of dimers H 2 −H 2 , H 2 −O 2 . • Calculating the virial coefficients of dimer H 2 −H 2 and H 2 −O 2 . - Abstract: The intermolecular interaction potentials of the dimers H 2 −H 2 and H 2 −O 2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The interaction energies were corrected for the basis set superposition error with the counterpoise scheme. For comparison also Møller–Plesset perturbation theory (at levels 2–4) with the basis sets aug-cc-pVTZ were considered, but the results proved inferior. The quantum mechanical results were used to construct analytical pair potential functions. From these functions the second virial coefficients of hydrogen and the cross virial coefficients of the hydrogen–oxygen system were obtained by integration; in both cases corrections for quantum effects were included. The results agree well with experimental data, if available, or with empirical correlations

  15. Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

    Science.gov (United States)

    Dral, Pavlo O.; Owens, Alec; Yurchenko, Sergei N.; Thiel, Walter

    2017-06-01

    We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to automatically assign nuclear configurations from a pre-defined grid to the training and prediction sets, respectively. Accurate high-level ab initio energies are required only for the points in the training set, while the energies for the remaining points are provided by the ML model with negligible computational cost. The proposed sampling procedure is shown to be superior to random sampling and also eliminates the need for training several ML models. Self-correcting machine learning has been implemented such that each additional layer corrects errors from the previous layer. The performance of our approach is demonstrated in a case study on a published high-level ab initio PES of methyl chloride with 44 819 points. The ML model is trained on sets of different sizes and then used to predict the energies for tens of thousands of nuclear configurations within seconds. The resulting datasets are utilized in variational calculations of the vibrational energy levels of CH3Cl. By using both structure-based sampling and self-correction, the size of the training set can be kept small (e.g., 10% of the points) without any significant loss of accuracy. In ab initio rovibrational spectroscopy, it is thus possible to reduce the number of computationally costly electronic structure calculations through structure-based sampling and self-correcting KRR-based machine learning by up to 90%.

  16. The ratio of ICRP103 to ICRP60 calculated effective doses from CT: Monte Carlo calculations with the ADELAIDE voxel paediatric model and comparisons with published values

    International Nuclear Information System (INIS)

    Caon, Martin

    2013-01-01

    The ADELAIDE voxel model of paediatric anatomy was used with the EGSnrc Monte Carlo code to compare effective dose from computed tomography (CT) calculated with both the ICRP103 and ICRP60 definitions which are different in their tissue weighting factors and in the included tissues. The new tissue weighting factors resulted in a lower effective dose for pelvis CT (than if calculated using ICRP60 tissue weighting factors), by 6.5 % but higher effective doses for all other examinations. ICRP103 calculated effective dose for CT abdomen + pelvis was higher by 4.6 %, for CT abdomen (by 9.5 %), for CT chest + abdomen + pelvis (by 6 %), for CT chest + abdomen (by 9.6 %), for CT chest (by 10.1 %) and for cardiac CT (by 11.5 %). These values, along with published values of effective dose from CT that were calculated for both sets of tissue weighting factors were used to determine single values for the ratio ICRP103:ICRP60 calculated effective doses from CT, for seven CT examinations. The following values for ICRP103:ICRP60 are suggested for use to convert ICRP60 calculated effective dose to ICRP103 calculated effective dose for the following CT examinations: Pelvis CT, 0.75; for abdomen CT, abdomen + pelvis CT, chest + abdomen + pelvis CT, 1.00; for chest + abdomen CT, and for chest CT. 1.15; for cardiac CT 1.25.

  17. EFFDOS - a FORTRAN-77-code for the calculation of the effective dose equivalent

    International Nuclear Information System (INIS)

    Baer, M.; Honcu, S.; Huebschmann, W.

    1984-01-01

    The FORTRAN-77-code EFFDOS calculates the effective dose equivalent according to ICRP 26 due to the longterm emission of radionuclides into the atmosphere for the following exposure pathways: inhalation, ingestion, γ-ground irradiation (γ-irradiation by radionuclides deposited on the ground) and β- or γ-submersion (irradiation by the passing radioactive cloud). For calculating the effective dose equivalent at a single spot it is necessary to put in the diffusion factor and - if need be - the washout factor; otherwise EFFDOS calculates the input data for the computer codes ISOLA III and WOLGA-1, which then are enabled to compute the atmospheric diffusion, ground deposition and local dose equivalent distribution for the requested exposure pathway. Atmospheric diffusion, deposition and radionuclide transfer are calculated according to the ''Allgemeine Berechnungsgrundlage ....'' recommended by the German Fed. Ministry of Interior. A sample calculated is added. (orig.) [de

  18. Effect of Core Configurations on Burn-Up Calculations For MTR Type Reactors

    International Nuclear Information System (INIS)

    Hussein, H.M.; Sakr, A.M.; Amin, E.H.

    2011-01-01

    Three-dimensional burn-up calculations of MTR-type research reactor were performed using different patterns of control rods , to examine their effect on power density and neutron flux distributions throughout the entire core and on the local burn-up distribution. Calculations were performed using the computer codes' package M TR P C system , using the cell calculation transport code WIMS-D4 and the core calculation diffusion code CITVAP. A depletion study was done and the effects on the reactor fuel were studied, then an empirical formula was generated for every fuel element type, to correlate irradiation to burn-up percentage. Keywords: Neutronic Calculations, Burn-Up, MTR-Type Research Reactors, MTR P C Package, Empirical Formula For Fuel Burn-Up.

  19. Calculation of age-dependent effective doses for external exposure using the MCNP code

    International Nuclear Information System (INIS)

    Hung, Tran Van

    2013-01-01

    Age-dependent effective dose for external exposure to photons uniformly distributed in air were calculated. Firstly, organ doses were calculated with a series of age-specific MIRD-5 type phantoms using the Monte Carlo code MCNP. The calculations were performed for mono-energetic photon sources with source energies from 10 keV to 5 MeV and for phantoms of newborn, 1, 5, 10, and 15 years-old and adult. Then, the effective doses to the different age-phantoms from the mono-energetic photon sources were estimated based on the obtained organ doses. From the calculated results, it is shown that the effective doses depend on the body size; the effective doses in younger phantoms are higher than those in the older phantoms, especially below 100 keV. (orig.)

  20. Calculation of age-dependent effective doses for external exposure using the MCNP code

    Energy Technology Data Exchange (ETDEWEB)

    Hung, Tran Van [Research and Development Center for Radiation Technology, ThuDuc, HoChiMinh City (VT)

    2013-07-15

    Age-dependent effective dose for external exposure to photons uniformly distributed in air were calculated. Firstly, organ doses were calculated with a series of age-specific MIRD-5 type phantoms using the Monte Carlo code MCNP. The calculations were performed for mono-energetic photon sources with source energies from 10 keV to 5 MeV and for phantoms of newborn, 1, 5, 10, and 15 years-old and adult. Then, the effective doses to the different age-phantoms from the mono-energetic photon sources were estimated based on the obtained organ doses. From the calculated results, it is shown that the effective doses depend on the body size; the effective doses in younger phantoms are higher than those in the older phantoms, especially below 100 keV. (orig.)

  1. On the nuclear shell effects appeared in (p,t) analyzing power calculations

    International Nuclear Information System (INIS)

    Kubo, Ken-ichi

    1980-01-01

    Origin of shell effects found in two-step (p, d, t) calculation, which play an important role for understanding the observed 'anomalous' (p, t) analyzing powers, is clarified based on the selections for transferred angular momenta. (author)

  2. Calculation code of heterogeneity effects for analysis of small sample reactivity worth

    International Nuclear Information System (INIS)

    Okajima, Shigeaki; Mukaiyama, Takehiko; Maeda, Akio.

    1988-03-01

    The discrepancy between experimental and calculated central reactivity worths has been one of the most significant interests for the analysis of fast reactor critical experiment. Two effects have been pointed out so as to be taken into account in the calculation as the possible cause of the discrepancy; one is the local heterogeneity effect which is associated with the measurement geometry, the other is the heterogeneity effect on the distribution of the intracell adjoint flux. In order to evaluate these effects in the analysis of FCA actinide sample reactivity worth the calculation code based on the collision probability method was developed. The code can handle the sample size effect which is one of the local heterogeneity effects and also the intracell adjoint heterogeneity effect. (author)

  3. Calculated K-effectives using ENDF/B-V data for U + Pu solution critical experiments

    International Nuclear Information System (INIS)

    Primm, R.T. III; Mincey, J.F.

    1981-01-01

    Effective multiplication factors for 12 critical experiments have been calculated using multigroup cross sections derived from the ENDF/B-V library. All 12 experiments contained mixed plutonium and uranium nitrate solutions. The range of hydrogen-to-fissile plutonium atom ratios spanned by these experiments was 200 to 2200. A comparison with K-effectives calculated with ENDF/B-IV data is presented

  4. Calculated k-effectives for light water reactor typical, U + Pu nitrate solution critical experiments

    International Nuclear Information System (INIS)

    Primm, R.T. III; Mincey, J.F.

    1982-01-01

    The Department of Energy's Consolidated Fuel Reprocessing Program has as a goal the design of nuclear fuel reprocessing equipment. In order to validate computer codes used for criticality analyses in the design of such equipment, k-effectives have been calculated for several U + Pu nitrate solution critical experiments. As of January 1981, descriptions of 45 unpoisoned, U + Pu solution experiments were available in the open literature. Twelve of these experiments were performed with solutions which have physical characteristics typical of dissolved, light water reactor fuel. This paper contains a discussion of these twelve experiments, a review of the calculational procedure used to determine k-effectives, and the results of the calculations

  5. ORBITALES. A program for the calculation of wave functions with an analytical central potential; ORBITALES. Programa de calculo de Funciones de Onda para una Potencial Central Analitico

    Energy Technology Data Exchange (ETDEWEB)

    Carretero, Yunta; Rodriguez Mayquez, E

    1974-07-01

    In this paper is described the objective, basis, carrying out in FORTRAN language and use of the program ORBITALES. This program calculate atomic wave function in the case of ths analytical central potential (Author) 8 refs.

  6. On the calculation of the structure of charge-stabilized colloidal dispersions using density-dependent potentials

    International Nuclear Information System (INIS)

    Castañeda-Priego, R; Lobaskin, V; Mixteco-Sánchez, J C; Rojas-Ochoa, L F; Linse, P

    2012-01-01

    The structure of charge-stabilized colloidal dispersions has been studied through a one-component model using a Yukawa potential with density-dependent parameters examined with integral equation theory and Monte Carlo simulations. Partial thermodynamic consistency was guaranteed by considering the osmotic pressure of the dispersion from the approximate mean-field renormalized jellium and Poisson-Boltzmann cell models. The colloidal structures could be accurately described by the Ornstein-Zernike equation with the Rogers-Young closure by using the osmotic pressure from the renormalized jellium model. Although we explicitly show that the correct effective pair-potential obtained from the inverse Monte Carlo method deviates from the Yukawa shape, the osmotic pressure constraint allows us to have a good description of the colloidal structure without losing information on the system thermodynamics. Our findings are corroborated by primitive model simulations of salt-free colloidal dispersions. (paper)

  7. Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

    International Nuclear Information System (INIS)

    Dagens, L.

    1975-01-01

    The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr

  8. High Accuracy Potential Energy Surface, Dipole Moment Surface, Rovibrational Energies and Line List Calculations for ^{14}NH_3

    Science.gov (United States)

    Coles, Phillip; Yurchenko, Sergei N.; Polyansky, Oleg; Kyuberis, Aleksandra; Ovsyannikov, Roman I.; Zobov, Nikolay Fedorovich; Tennyson, Jonathan

    2017-06-01

    We present a new spectroscopic potential energy surface (PES) for ^{14}NH_3, produced by refining a high accuracy ab initio PES to experimental energy levels taken predominantly from MARVEL. The PES reproduces 1722 matched J=0-8 experimental energies with a root-mean-square error of 0.035 cm-1 under 6000 cm^{-1} and 0.059 under 7200 cm^{-1}. In conjunction with a new DMS calculated using multi reference configuration interaction (MRCI) and H=aug-cc-pVQZ, N=aug-cc-pWCVQZ basis sets, an infrared (IR) line list has been computed which is suitable for use up to 2000 K. The line list is used to assign experimental lines in the 7500 - 10,500 cm^{-1} region and previously unassigned lines in HITRAN in the 6000-7000 cm^{-1} region. Oleg L. Polyansky, Roman I. Ovsyannikov, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson, Andrey Yachmenev, Sergei N. Yurchenko, Nikolai F. Zobov, J. Mol. Spec., 327 (2016) 21-30 Afaf R. Al Derzia, Tibor Furtenbacher, Jonathan Tennyson, Sergei N. Yurchenko, Attila G. Császár, J. Quant. Spectrosc. Rad. Trans., 161 (2015) 117-130

  9. Phosphorus(V)-corrole: synthesis, spectroscopic properties, theoretical calculations, and potential utility for in vivo applications in living cells.

    Science.gov (United States)

    Liang, Xu; Mack, John; Zheng, Li-Min; Shen, Zhen; Kobayashi, Nagao

    2014-03-17

    The synthesis and properties of phosphorus(V) 5,10,15-tris(4-methoxycarbonylphenyl)corrole (1) have been investigated, and its potential utility for bioimaging applications in living cells has been explored. As would normally be anticipated for corrole complexes, the intensity of the Q(0,0) bands of 1 is greater than those of comparable phosphorus(V) tetraphenylporphyrins, but the ΦF values (0.25 for 1) are found to be comparable. A detailed analysis of the electronic structure of the complex was carried out by comparing electronic absorption and MCD spectral data to the results of TD-DFT calculations. The meso-aryl substituents, which enhance the lipophilicity of 1 and hence result in its localization in intracellular membranes during HeLa cell experiments, are predicted to result in a narrowing of the HOMO-LUMO gap and hence a red shift of the Q(0,0) bands toward the optical window in biological tissues.

  10. Calculations on the effect of pellet filling on the rewetting of overheated nuclear reactor fuel pins

    International Nuclear Information System (INIS)

    Pearson, K.G.; Loveless, J.

    1977-03-01

    Numerical solutions of the rewetting equations are presented which show the effect of filler material and gas gap on the rate of rewetting of an overheated fuel pin. It is shown that taking the presence of the fuel into account can lead to a large reduction in the calculated rewetting speed compared with a calculation which neglects the presence of fuel. The effect is most marked in conditions where rewetting speeds tend to be already low, such as at high pin temperatures and low ambient pressure. A comparison is made between the predictions of the present method and experimental data obtained on zircaloy and stainless steel pins filled with magnesia and with boron nitride. In all cases filling the pins produced a large reduction in rewetting speed and the agreement between the calculated and measured effect was encouraging. It is concluded that the presence of the UO 2 pellet filling should be taken into account when calculating rewetting speeds in safety assessments. (author)

  11. Nonrelativistic effective field theories of QED and QCD. Applications and automatic calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shtabovenko, Vladyslav

    2017-05-22

    This thesis deals with the applications of nonrelativistic Effective Field Theories to electromagnetic and strong interactions. The main results of this work are divided into three parts. In the first part, we use potential Nonrelativistic Quantum Electrodynamics (pNRQED), an EFT of QED at energies much below m{sub e}α (with m{sub e} being the electron mass and α the fine-structure constant), to develop a consistent description of electromagnetic van der Waals forces between two hydrogen atoms at a separation R much larger than the Bohr radius. We consider the interactions at short (R<<1/m{sub e}α{sup 2}), long (R>>1/m{sub e}α{sup 2}) and intermediate (R∝1/m{sub e}α{sup 2}) distances and identify the relevant dynamical scales that characterize each of the three regimes. For each regime we construct a suitable van der Waals EFT, that provides the simplest description of the low-energy dynamics. In this framework, van der Waals potentials naturally arise from the matching coefficients of the corresponding EFTs. They can be computed in a systematic way, order by order in the relevant expansion parameters, as is done in this work. Furthermore, the potentials receive contributions from radiative corrections and have to be renormalized. The development of a consistent EFT framework to treat electromagnetic van der Waals interactions between hydrogen atoms and the renormalization of the corresponding van der Waals potentials are the novel features of this study. In the second part, we study relativistic O(α{sup 0}{sub s}υ{sup 2}) (with α{sub s} being the strong coupling constant) corrections to the exclusive electromagnetic production of the heavy quarkonium χ {sub cJ} and a hard photon in the framework of nonrelativistic Quantum Chromodynamics (NRQCD), an EFT of QCD that takes full advantage of the nonrelativistic nature of charmonia and bottomonia and exploits wide separation of the relevant dynamical scales. These scales are m{sub Q} >> m{sub Q}υ >> m{sub Q

  12. Nonrelativistic effective field theories of QED and QCD. Applications and automatic calculations

    International Nuclear Information System (INIS)

    Shtabovenko, Vladyslav

    2017-01-01

    This thesis deals with the applications of nonrelativistic Effective Field Theories to electromagnetic and strong interactions. The main results of this work are divided into three parts. In the first part, we use potential Nonrelativistic Quantum Electrodynamics (pNRQED), an EFT of QED at energies much below m e α (with m e being the electron mass and α the fine-structure constant), to develop a consistent description of electromagnetic van der Waals forces between two hydrogen atoms at a separation R much larger than the Bohr radius. We consider the interactions at short (R<<1/m e α 2 ), long (R>>1/m e α 2 ) and intermediate (R∝1/m e α 2 ) distances and identify the relevant dynamical scales that characterize each of the three regimes. For each regime we construct a suitable van der Waals EFT, that provides the simplest description of the low-energy dynamics. In this framework, van der Waals potentials naturally arise from the matching coefficients of the corresponding EFTs. They can be computed in a systematic way, order by order in the relevant expansion parameters, as is done in this work. Furthermore, the potentials receive contributions from radiative corrections and have to be renormalized. The development of a consistent EFT framework to treat electromagnetic van der Waals interactions between hydrogen atoms and the renormalization of the corresponding van der Waals potentials are the novel features of this study. In the second part, we study relativistic O(α 0 s υ 2 ) (with α s being the strong coupling constant) corrections to the exclusive electromagnetic production of the heavy quarkonium χ cJ and a hard photon in the framework of nonrelativistic Quantum Chromodynamics (NRQCD), an EFT of QCD that takes full advantage of the nonrelativistic nature of charmonia and bottomonia and exploits wide separation of the relevant dynamical scales. These scales are m Q >> m Q υ >> m Q υ 2 , where m Q is the heavy quark mass and υ is the relative

  13. Effective potential kinetic theory for strongly coupled plasmas

    Science.gov (United States)

    Baalrud, Scott D.; Daligault, Jérôme

    2016-11-01

    The effective potential theory (EPT) is a recently proposed method for extending traditional plasma kinetic and transport theory into the strongly coupled regime. Validation from experiments and molecular dynamics simulations have shown it to be accurate up to the onset of liquid-like correlation parameters (corresponding to Γ ≃ 10-50 for the one-component plasma, depending on the process of interest). Here, this theory is briefly reviewed along with comparisons between the theory and molecular dynamics simulations for self-diffusivity and viscosity of the one-component plasma. A number of new results are also provided, including calculations of friction coefficients, energy exchange rates, stopping power, and mobility. The theory is also cast in the Landau and Fokker-Planck kinetic forms, which may prove useful for enabling efficient kinetic computations.

  14. Effects of tropospheric aerosols on radiative flux calculations at UV and visible wavelengths

    International Nuclear Information System (INIS)

    Grossman, A.S.; Grant, K.E.

    1994-08-01

    The surface fluxes in the wavelength range 175 to 735nm have been calculated for an atmosphere which contains a uniformly mixed aerosol layer of thickness 1km at the earth's surface. Two different aerosol types were considered, a rural aerosol, and an urban aerosol. The visibility range for the aerosol layers was 95 to 15 km. Surface flux ratios (15km/95km) were in agreement with previously published results for the rural aerosol layer to within about 2%. The surface flux ratios vary from 7 to 14% for the rural aerosol layer and from 13 to 23% for the urban aerosol layer over the wavelength range. A tropospheric radiative forcing of about 1.3% of the total tropospheric flux was determined for the 95km to 15km visibility change in the rural aerosol layer, indicating the potential of tropospheric feedback effects on the surface flux changes. This effect was found to be negligible for the urban aerosol layer. Stratospheric layer heating rate changes due to visibility changes in either the rural or urban aerosol layer were found to be negligible

  15. Effect of Cu Alloying on S Poisoning of Ni Surfaces and Nanoparticle Morphologies Using Ab-Initio Thermodynamics Calculations.

    Science.gov (United States)

    Kim, Ji-Su; Kim, Byung-Kook; Kim, Yeong-Cheol

    2015-10-01

    We investigated the effect of Cu alloying on S poisoning of Ni surfaces and nanoparticle morphologies using ab-initio thermodynamics calculations. Based on the Cu segregation energy and the S adsorption energy, the surface energy and nanoparticle morphology of pure Ni, pure Cu, and NiCu alloys were evaluated as functions of the chemical potential of S and the surface orientations of (100), (110), and (111). The constructed nanoparticle morphology was varied as a function of chemical potential of S. We find that the Cu added to Ni for NiCu alloys is strongly segregated into the top surface, and increases the S tolerance of the NiCu nanoparticles.

  16. Calculation of the effectiveness of manual control rods for the reactor of Ignalina NPP Unit 2

    International Nuclear Information System (INIS)

    Bubelis, E.; Pabarcius, R.

    2001-01-01

    On the basis of one of the recent databases of the reactor of Ignalina NPP Unit 2, calculations of the effectiveness of separate manual control rods, groups of manual control rods and axial characteristic of effectiveness of separate manual control rods were performed. The results of the calculations indicated, that all analyzed separate manual control rods have approximately the same effectiveness, which doesn't depend on the location of a control rod in the reactor core layout Manual control rod of the new design has about 10% greater effectiveness than manual control rod of the old design. (author)

  17. Calculations of antiproton nucleus quasi-bound states using the Paris (N)over-barN potential

    Czech Academy of Sciences Publication Activity Database

    Hrtánková, Jaroslava; Mareš, Jiří

    2018-01-01

    Roč. 969, č. 1 (2018), s. 45-59 ISSN 0375-9474 R&D Projects: GA ČR(CZ) GA15-04301S Institutional support: RVO:61389005 Keywords : antiproton-nucleus interaction * Paris (N)over-barN potential * antiproton-nuclear bound states Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics ( physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 1.916, year: 2016

  18. Incorporating partial shining effects in proton pencil-beam dose calculation

    International Nuclear Information System (INIS)

    Li Yupeng; Zhang Xiaodong; Lii Mingfwu; Sahoo, Narayan; Zhu, Ron X; Gillin, Michael; Mohan, Radhe

    2008-01-01

    A range modulator wheel (RMW) is an essential component in passively scattered proton therapy. We have observed that a proton beam spot may shine on multiple steps of the RMW. Proton dose calculation algorithms normally do not consider the partial shining effect, and thus overestimate the dose at the proximal shoulder of spread-out Bragg peak (SOBP) compared with the measurement. If the SOBP is adjusted to better fit the plateau region, the entrance dose is likely to be underestimated. In this work, we developed an algorithm that can be used to model this effect and to allow for dose calculations that better fit the measured SOBP. First, a set of apparent modulator weights was calculated without considering partial shining. Next, protons spilled from the accelerator reaching the modulator wheel were simplified as a circular spot of uniform intensity. A weight-splitting process was then performed to generate a set of effective modulator weights with the partial shining effect incorporated. The SOBPs of eight options, which are used to label different combinations of proton-beam energy and scattering devices, were calculated with the generated effective weights. Our algorithm fitted the measured SOBP at the proximal and entrance regions much better than the ones without considering partial shining effect for all SOBPs of the eight options. In a prostate patient, we found that dose calculation without considering partial shining effect underestimated the femoral head and skin dose

  19. Effective potentials for supersymmetric three-scale hierarchies

    International Nuclear Information System (INIS)

    Polchinski, J.

    1983-01-01

    We consider the effective potential in models in which supersymmetry breaks at a scale μ but the Goldstone fermion couples only to fields of mass M>>μ. We show that all large perturbative logarithms are removed by taking the renormalization point to be O(M). This makes it possible to calculate the effective potential at large X in those inverted-hierarchy models where the Goldstone fermion couples only to superheavy fields. A general formula for the one-loop logarithm in these models is given. We illustrate the results with an SU(n) example in which the direction as well as the magnitude of the gauge symmetry breaking is undetermined at the tree level. For this example a large perturbative hierarchy does not form and the unbroken subgroup is always SU(n-1) x U(1). In an appendix we show that O'Raifeartaigh models with just one undetermined scalar field always have a decoupled Goldstone fermion when the undetermined field is large, but that this need not be true in more general inverted-hierarchy models

  20. The Potential Cost-Effectiveness of Amblyopia Screening Programs

    Science.gov (United States)

    Rein, David B.; Wittenborn, John S.; Zhang, Xinzhi; Song, Michael; Saaddine, Jinan B.

    2013-01-01

    Background To estimate the incremental cost-effectiveness of amblyopia screening at preschool and kindergarten, we compared the costs and benefits of 3 amblyopia screening scenarios to no screening and to each other: (1) acuity/stereopsis (A/S) screening at kindergarten, (2) A/S screening at preschool and kindergarten, and (3) photoscreening at preschool and A/S screening at kindergarten. Methods We programmed a probabilistic microsimulation model of amblyopia natural history and response to treatment with screening costs and outcomes estimated from 2 state programs. We calculated the probability that no screening and each of the 3 interventions were most cost-effective per incremental quality-adjusted life year (QALY) gained and case avoided. Results Assuming a minimal 0.01 utility loss from monocular vision loss, no screening was most cost-effective with a willingness to pay (WTP) of less than $16,000 per QALY gained. A/S screening at kindergarten alone was most cost-effective between a WTP of $17,000 and $21,000. A/S screening at preschool and kindergarten was most cost-effective between a WTP of $22,000 and $75,000, and photoscreening at preschool and A/S screening at kindergarten was most cost-effective at a WTP greater than $75,000. Cost-effectiveness substantially improved when assuming a greater utility loss. All scenarios were cost-effective when assuming a WTP of $10,500 per case of amblyopia cured. Conclusions All 3 screening interventions evaluated are likely to be considered cost-effective relative to many other potential public health programs. The choice of screening option depends on budgetary resources and the value placed on monocular vision loss prevention by funding agencies. PMID:21877675

  1. NUMERICAL STUDY ON COOLING EFFECT POTENTIAL FROM VAPORIZER DEVICE OF LPG VEHICLE

    Directory of Open Access Journals (Sweden)

    MUJI SETIYO

    2017-07-01

    Full Text Available Over fuel consumption and increased exhaust gas due to the A/C system have become a serious problem. On the other hand, the LPG-fueled vehicle provides potential cooling from LPG phase changes in the vaporizer. Therefore, this article presents the potential cooling effect calculation from 1998 cm3 spark ignition (SI engine. A numerical study is used to calculate the potential heat absorption of latent and sensible heat transfer during LPG is expanded in the vaporizer. Various LPG compositions are also simulated through the engine speed range from 1000 to 6000 rpm. The result shows that the 1998 cm3 engine capable of generating the potential cooling effect of about 1.0 kW at 1000 rpm and a maximum of up to 1.8 kW at 5600 rpm. The potential cooling effects from the LPG vaporizer contributes about 26% to the A/C system works on eco-driving condition.

  2. Effect of cosine current approximation in lattice cell calculations in cylindrical geometry

    International Nuclear Information System (INIS)

    Mohanakrishnan, P.

    1978-01-01

    It is found that one-dimensional cylindrical geometry reactor lattice cell calculations using cosine angular current approximation at spatial mesh interfaces give results surprisingly close to the results of accurate neutron transport calculations as well as experimental measurements. This is especially true for tight light water moderated lattices. Reasons for this close agreement are investigated here. By re-examining the effects of reflective and white cell boundary conditions in these calculations it is concluded that one major reason is the use of white boundary condition necessitated by the approximation of the two-dimensional reactor lattice cell by a one-dimensional one. (orig.) [de

  3. Consideration of the environmental effects on fatigue behavior of austenitic components. Calculation methods and practical application

    International Nuclear Information System (INIS)

    Seichter, Johannes; Reese, Sven H.; Klucke, Dietmar

    2012-01-01

    During the last years environmental effects on the fatigue behavior of nuclear power plant components has worldwide been discussed controversial with respect to the transferability of laboratory data on real components. A publication from Argonne National Laboratory on experimental results concerning environmental effects (air and LWR coolant) on fatigue of austenitic steels included a proposal on calculation methods concerning the lifetime reduction due to environmental effects. This calculation method, i.e. multiplication of the usage factor by a F(en), has been included into the ASME Code, Section III, Division I, as Code Case N-792 (fatigue evaluations including environmental effects). The presented contribution evaluates the practical application of this calculation procedure and demonstrates the determination of the usage factor of an austenitic component under environmental exposure.

  4. The effects of digital elevation model resolution on the calculation and predictions of topographic wetness indices.

    Energy Technology Data Exchange (ETDEWEB)

    Drover, Damion, Ryan

    2011-12-01

    One of the largest exports in the Southeast U.S. is forest products. Interest in biofuels using forest biomass has increased recently, leading to more research into better forest management BMPs. The USDA Forest Service, along with the Oak Ridge National Laboratory, University of Georgia and Oregon State University are researching the impacts of intensive forest management for biofuels on water quality and quantity at the Savannah River Site in South Carolina. Surface runoff of saturated areas, transporting excess nutrients and contaminants, is a potential water quality issue under investigation. Detailed maps of variable source areas and soil characteristics would therefore be helpful prior to treatment. The availability of remotely sensed and computed digital elevation models (DEMs) and spatial analysis tools make it easy to calculate terrain attributes. These terrain attributes can be used in models to predict saturated areas or other attributes in the landscape. With laser altimetry, an area can be flown to produce very high resolution data, and the resulting data can be resampled into any resolution of DEM desired. Additionally, there exist many maps that are in various resolutions of DEM, such as those acquired from the U.S. Geological Survey. Problems arise when using maps derived from different resolution DEMs. For example, saturated areas can be under or overestimated depending on the resolution used. The purpose of this study was to examine the effects of DEM resolution on the calculation of topographic wetness indices used to predict variable source areas of saturation, and to find the best resolutions to produce prediction maps of soil attributes like nitrogen, carbon, bulk density and soil texture for low-relief, humid-temperate forested hillslopes. Topographic wetness indices were calculated based on the derived terrain attributes, slope and specific catchment area, from five different DEM resolutions. The DEMs were resampled from LiDAR, which is a

  5. Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

    Science.gov (United States)

    Bajaj, Pushp; Wang, Xiao-Gang; Carrington, Tucker; Paesani, Francesco

    2018-03-01

    Full-dimensional vibrational spectra are calculated for both X-(H2O) and X-(D2O) dimers (X = F, Cl, Br, I) at the quantum-mechanical level. The calculations are carried out on two sets of recently developed potential energy functions (PEFs), namely, Thole-type model energy (TTM-nrg) and many-body energy (MB-nrg), using the symmetry-adapted Lanczos algorithm with a product basis set including all six vibrational coordinates. Although both TTM-nrg and MB-nrg PEFs are derived from coupled-cluster single double triple-F12 data obtained in the complete basis set limit, they differ in how many-body effects are represented at short range. Specifically, while both models describe long-range interactions through the combination of two-body dispersion and many-body classical electrostatics, the relatively simple Born-Mayer functions employed in the TTM-nrg PEFs to represent short-range interactions are replaced in the MB-nrg PEFs by permutationally invariant polynomials to achieve chemical accuracy. For all dimers, the MB-nrg vibrational spectra are in close agreement with the available experimental data, correctly reproducing anharmonic and nuclear quantum effects. In contrast, the vibrational frequencies calculated with the TTM-nrg PEFs exhibit significant deviations from the experimental values. The comparison between the TTM-nrg and MB-nrg results thus reinforces the notion that an accurate representation of both short-range interactions associated with electron density overlap and long-range many-body electrostatic interactions is necessary for a correct description of hydration phenomena at the molecular level.

  6. Potential proliferative effect of lipopolysaccharide preconditioning on ...

    African Journals Online (AJOL)

    User

    2015-04-01

    Apr 1, 2015 ... Full Length Research Paper. Potential ... strated to have stem-cell like as well as mature endo- ... TLR4 functions to maintain the stem cell phenotype of .... prepared; first strand buffer (10x) 5 µl, 10 mM dNTP's, RNase inhibitor ...

  7. Generator coordinate calculations of 4He and 16O nuclei with Skyrme-like forces and square-well construction potential

    International Nuclear Information System (INIS)

    Antonov, A.N.; Petkov, I.Zh.; Christov, C.V.

    1984-11-01

    The generator coordinate method with a square-well construction potential and Skyrme-like interactions is applied to calculate characteristics of 4 He and 16 O nuclei. The corresponding nucleon momentum distributions have a high momentum component, which differs from the results obtained with a harmonic oscillator potential. (author)

  8. The problem of resonance self-shielding effect in neutron multigroup calculations

    International Nuclear Information System (INIS)

    Wang Qingming; Huang Jinghua

    1991-01-01

    It is not allowed to neglect the resonance self-shielding effect in hybrid blanket and fast reactor neutron designs. The authors discussed the importance as well as the method of considering the resonance self-shielding effect in hybrid blanket and fast reactor neutron multigroup calculations

  9. Calculation of coupled bunch effects in the synchrotron light source BESSY VSR

    Energy Technology Data Exchange (ETDEWEB)

    Ruprecht, Martin

    2016-02-22

    In the scope of this thesis, the strength of coupled bunch instabilities (CBIs) driven by longitudinal monopole higher order modes (HOMs) and transverse dipole and quadrupole HOMs is evaluated for the upgrade project BESSY Variable Pulse Length Storage Ring (BESSY VSR) at Helmholtz-Zentrum Berlin fuer Materialien und Energie GmbH (HZB), based on analytic calculations and tracking simulations, and compared to the performance of an active bunch-by-bunch feedback (BBFB). Algorithms for tracking codes are derived, and a semi-empirical formula for the estimation of transverse quadrupole CBIs is presented. CBI studies are an integral part of the benchmarking of the cavity models for BESSY VSR and have been accompanying and influencing their entire design process. Based on the BESSY VSR cavity model with highly advanced HOM damping, beam stability is likely to be reached with a BBFB system, independent of the bunch fill pattern. Additionally, measurements of CBIs have been performed at BESSY II and the Metrology Light Source of the Physikalisch-Technische Bundesanstalt (MLS), where the longitudinal long range impedance was characterized. Transient beam loading is evaluated by means of analytic formulas and new experimentally verified tracking codes. For the baseline bunch fill pattern of BESSY VSR, it is shown that the particular setup of cavity frequencies amplifies the transient effect on the long bunch, limiting its elongation and potentially resulting in increased Touschek losses.

  10. Quantum effect enhanced magnetism of C-doped phosphorene nanoribbons: first-principles calculations.

    Science.gov (United States)

    Cai, Xiaolin; Niu, Chunyao; He, Yuan-Yao; Wang, Jianjun; Zhu, Zhili; Zhang, Liwei; Jia, Yu

    2017-10-25

    Manipulating magnetism of low-dimensional materials is of great importance for their practical applications. Here, using first-principles calculations, we report a systematic investigation of the magnetic properties of C-doped H saturated zigzag phosphorene nanoribbons (H-ZPNRs), which are rather different from those of 2D periodic systems due to the quantum size effect. First of all, we observed a greatly enhanced magnetic moment locating mainly on the C atom and also slightly on its surrounding P atoms. Our results also indicated a strong dependence of the magnetic moment of the C atom on its location, which decays from the edge to the center site of the nanoribbons with an odd-even oscillating behavior originating from Friedel oscillation in low-dimensional materials. As for the C atom on a specific location, its magnetic moment decreases gradually with increasing width of H-ZPNRs, degenerating to the 2D case. What is more, we found that both the magnitude and the oscillating behavior of the magnetic moment on the C atom can be tuned by the edge saturation atoms. In addition, the case of two C atoms co-doping H-ZPNRs was also studied, showing non-magnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) states depending on the locations of the two C atoms. Our findings suggest a plausible route for manipulating magnetism of the sp element doped H-ZPNRs, which are expected to have potential applications in spintronics.

  11. Effective Dose Calculation Program (EDCP) for the usage of NORM-added consumer product.

    Science.gov (United States)

    Yoo, Do Hyeon; Lee, Jaekook; Min, Chul Hee

    2018-04-09

    The aim of this study is to develop the Effective Dose Calculation Program (EDCP) for the usage of Naturally Occurring Radioactive Material (NORM) added consumer products. The EDCP was developed based on a database of effective dose conversion coefficient and the Matrix Laboratory (MATLAB) program to incorporate a Graphic User Interface (GUI) for ease of use. To validate EDCP, the effective dose calculated with EDCP by manually determining the source region by using the GUI and that by using the reference mathematical algorithm were compared for pillow, waist supporter, eye-patch and sleeping mattress. The results show that the annual effective dose calculated with EDCP was almost identical to that calculated using the reference mathematical algorithm in most of the assessment cases. With the assumption of the gamma energy of 1 MeV and activity of 1 MBq, the annual effective doses of pillow, waist supporter, sleeping mattress, and eye-patch determined using the reference algorithm were 3.444 mSv year -1 , 2.770 mSv year -1 , 4.629 mSv year -1 , and 3.567 mSv year -1 , respectively, while those calculated using EDCP were 3.561 mSv year -1 , 2.630 mSv year -1 , 4.740 mSv year -1 , and 3.780 mSv year -1 , respectively. The differences in the annual effective doses were less than 5%, despite the different calculation methods employed. The EDCP can therefore be effectively used for radiation protection management in the context of the usage of NORM-added consumer products. Additionally, EDCP can be used by members of the public through the GUI for various studies in the field of radiation protection, thus facilitating easy access to the program. Copyright © 2018. Published by Elsevier Ltd.

  12. A methodology for calculating photovoltaic field output and effect of solar tracking strategy

    International Nuclear Information System (INIS)

    Hu, Yeguang; Yao, Yingxue

    2016-01-01

    Highlights: • A new methodology for calculating PV field output is proposed. • The reduction of diffuse radiation and albedo due to shading is considered. • The shadow behavior is accurately analyzed at a cell level. • Several simplified measures are taken to reduce the calculation work. • The field outputs with different solar tracking strategies are compared. - Abstract: This paper proposes an effective methodology for calculating the photovoltaic field output. A combination of two methods is first presented for optical performance calculation: point projection method for direction radiation, and Monte Carlo ray-tracing method for both diffuse radiation and albedo radiation. Based on the optical calculation, an accurate output of the photovoltaic field can be obtained through a cell-level simulation of PV system. Several simplified measures are taken to reduce the large amount of calculation work. The proposed methodology has been validated for accurate and fast calculation of field output. With the help of the developed code, this paper deals with the performance comparison between four typical tracking strategies. Through the comparative analysis, the field output is proved to be related to the tracking strategy. For a regular photovoltaic field, the equatorial and elevation-rolling tracking show the superior performance in annual field output to the azimuth-elevation and rolling-elevation tracking. A reasonable explanation for this difference has been presented in this paper.

  13. Effectiveness of personalized and interactive health risk calculators: a randomized trial.

    Science.gov (United States)

    Harle, Christopher A; Downs, Julie S; Padman, Rema

    2012-01-01

    Risk calculators are popular websites that provide individualized disease risk assessments to the public. Little is known about their effect on risk perceptions and health behavior. This study sought to test whether risk calculator features-namely, personalized estimates of one's disease risk and feedback about the effects of risk-mitigating behaviors-improve risk perceptions and motivate healthy behavior. A web-based experimental study using simple randomization was conducted to compare the effects of 3 prediabetes risk communication websites. Setting The study was conducted in the context of ongoing health promotion activities sponsored by a university's human resources office. Patients Participants were adult university employees. Intervention The control website presented nonindividualized risk information. The personalized noninteractive website presented individualized risk calculations. The personalized interactive website presented individualized risk calculations and feedback about the effects of hypothetical risk-mitigating behaviors. Measurements Pre- and postintervention risk perceptions were measured in absolute and relative terms. Health behavior was measured by assessing participant interest in follow-up preventive health services. On average, risk perceptions decreased by 2%. There was no general effect of personalization or interactivity in aligning subjective risk perceptions with objective risk calculations or in increasing healthy behaviors. However, participants who previously overestimated their risk reduced their perceptions by 16%. This was a significantly larger change than the 2% increase by participants who underestimated their risk. Limitations Results may not generalize to different populations, different diseases, or longer-term outcomes. Compared to nonpersonalized information, individualized risk calculators had little positive effect on prediabetes risk perception accuracy or health behavior. Risk perception accuracy was improved in

  14. Effective-medium calculations for hydrogen in Ni, Pd, and Pt

    DEFF Research Database (Denmark)

    Christensen, Ole Bøssing; Stoltze, Per; Jacobsen, Karsten Wedel

    1990-01-01

    The effective-medium theory is applied to a study of the energetics of the hydrides of Ni, Pd, and Pt, stressing the properties of PdHθ for 0≤θ≤1. The calculated heat of solution and the heat of hydride formation for the three systems agree very well with experiment. We determine the favored...... structure for PdHθ by calculating the total energy and lattice expansion of different configurations. Vibrational frequencies and diffusion barriers of H in Pd are also treated. A simple and transparent physical picture of the hydrogen-metal interaction is developed. From the calculated energetics we make...... a model calculation of the phase diagram of hydrogen in palladium in qualitative agreement with experiment. On this basis we propose a new explanation of the peculiarities of the Pd-H system....

  15. Experimental tests and calculation methods for missile crashing effects on a reactor containment

    International Nuclear Information System (INIS)

    Goldstein, S.; Berriaud, C.; Labrot, R.

    1975-01-01

    In the analysis of missile crashing on a reactor containment there are two main effects to be taken into account: the overall behaviour of the building; the local perforation. The overall behaviour of the building is easily calculated when the applied force as a function of time is known. Two calculation examples are presented. The local perforation is a much more difficult problem and experimental work is necessary. The report presents a series of perforation tests of concrete plates by cylindrical missiles with a flat nose. The aim of these tests is to extrapolate for the lower speeds the existing experimental correlations and to check the calculation methods. The calculations are made with the PASTEL code (Finite elements, implicit integration), with elastoplasticity of the reinforcing steel bars and the concrete. Various plastification and fracturation laws are tested. (Auth.)

  16. Experimental tests and calculation methods for missile crashing effects on a reactor containment

    International Nuclear Information System (INIS)

    Goldstein, S.; Berriaud, C.

    1975-01-01

    In the analysis of missile crashing on a reactor containment there are two main effects to be taken into account: the overall behavior of the building; the local perforation. The overall behavior of the building is easily calculated when the applied force as a function of time is known. Two calculation examples are presented. The local perforation is a much more difficult problem and experimental work is necessary. The report presents a series of perforation tests of concrete plates by cylindrical missiles with a flat nose. The aim of these tests is to extrapolate for the lower speeds the existing experimental correlations (Petry, HN-NDRC, BRL...) and to check the calculation methods. The calculations are made with the PASTEL Code (Finite elements, implicit integration), with elastoplasticity of the reinforcing steel bars and the concrete. Various plastification and fracturation laws will be tested

  17. Spectroscopic calculation of the excited electronic states with spin orbit effect of the molecule NaCs

    International Nuclear Information System (INIS)

    Bleik, S.; Korek, M.; Allouche, A.R.

    2004-01-01

    Full text.The existence of new experimental data on the alkali dimers has stimulated theoretical approaches, necessary to provide predictions accurate enough to be useful for interpretation and evenly for guidance of experiments. With the aim of improving the accuracy of predictions we will perform a theoretical study of the electronic structure of the molecule NaCs using a method mainly in the way by which core-valence effects are taken into account. To investigate the electronic structure of NaCs we will use the package CIPSI (Configuration Interaction by Perturbation of a multiconfiguration wave function Selected Interactively) of the Laboratoire de Physique Quantique (Toulouse, France). The atoms Na and Cs will be treated through non-empirical effective one electron core potentials of Durand and Barthelat type. Molecular orbitals for NaCs will be derived from Self Consistent field Calculations (SCF) and full valence Configuration Interaction (IC) calculations. A core-core interaction more elaborated than the usual approximation 1/R will be taken into account as the sum of an exponential repulsive term plus a long range dispersion term approximated by the well known London formula. Potential energy calculations will be performed for different molecular states, for numerous values of the inter-nuclear distance R in a wide range. Spectroscopic constants have been derived for the bound states with regular shape. A ro vibrational study have been performed for the ground states with a calculation of the rotational and centrifugal distortion constants. A calculation for the transition dipole moment and matrix elements have been done for the bound states

  18. Calculation of total free energy yield as an alternative approach for predicting the importance of potential chemolithotrophic reactions in geothermal springs.

    Science.gov (United States)

    Dodsworth, Jeremy A; McDonald, Austin I; Hedlund, Brian P

    2012-08-01

    To inform hypotheses regarding the relative importance of chemolithotrophic metabolisms in geothermal environments, we calculated free energy yields of 26 chemical reactions potentially supporting chemolithotrophy in two US Great Basin hot springs, taking into account the effects of changing reactant and product activities on the Gibbs free energy as each reaction progressed. Results ranged from 1.2 × 10(-5) to 3.6 J kg(-1) spring water, or 3.7 × 10(-5) to 11.5 J s(-1) based on measured flow rates, with aerobic oxidation of CH(4) or NH4 + giving the highest average yields. Energy yields calculated without constraining pH were similar to those at constant pH except for reactions where H(+) was consumed, which often had significantly lower yields when pH was unconstrained. In contrast to the commonly used normalization of reaction chemical affinities per mole of electrons transferred, reaction energy yields for a given oxidant varied by several orders of magnitude and were more sensitive to differences in the activities of products and reactants. The high energy yield of aerobic ammonia oxidation is consistent with previous observations of significant ammonia oxidation rates and abundant ammonia-oxidizing archaea in sediments of these springs. This approach offers an additional lens through which to view the thermodynamic landscape of geothermal springs. © 2012 Federation of European Microbiological Societies. Published by Blackwell Publishing Ltd. All rights reserved.

  19. Analytic calculations of trial wave functions of the fractional quantum Hall effect on the sphere

    Energy Technology Data Exchange (ETDEWEB)

    Souza Batista, C.L. de [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Dingping Li [Perugia Univ. (Italy). Dipt. di Fisica

    1996-07-01

    We present a framework for the analytic calculations of the hierarchical wave functions and the composite fermion wave functions in the fractional quantum Hall effect on the sphere by using projective coordinates. Then we calculate the overlaps between these two wave functions at various fillings and small numbers of electrons. We find that the overlaps are most equal to one. This gives a further evidence that two theories of the fractional quantum Hall effect, the hierarchical theory, are physically equivalent. (author). 31 refs., 2 tabs.

  20. Unfolding and effective bandstructure calculations as discrete real- and reciprocal-space operations

    Energy Technology Data Exchange (ETDEWEB)

    Boykin, Timothy B., E-mail: boykin@ece.uah.edu [Department of Electrical and Computer Engineering, The University of Alabama in Huntsville, Huntsville, AL 35899 (United States); Ajoy, Arvind [School of Electrical and Computer Engineering, Cornell University, Ithaca, NY 14853 (United States); Ilatikhameneh, Hesameddin; Povolotskyi, Michael; Klimeck, Gerhard [Network for Computational Nanotechnology, School of Electrical and Computer Engineering, Purdue University, West Lafayette, IN 47907 (United States)

    2016-06-15

    In recent years, alloy electronic structure calculations based on supercell Brillouin zone unfolding have become popular. There are a number of formulations of the method which on the surface might appear different. Here we show that a discrete real-space description, based on discrete Fourier transforms, is fully general. Furthermore, such an approach can more easily show the effects of alloy scattering. We present such a method for treating the random alloy problem. This treatment features straightforward mathematics and a transparent physical interpretation of the calculated effective (i.e., approximate) energy bands.

  1. First and second collision source for mitigating ray effects in discrete ordinate calculations

    International Nuclear Information System (INIS)

    Gomes, L.T.; Stevens, P.N.

    1991-01-01

    This work revisits the problem of ray effects in discrete ordinates calculations that frequently occurs in two- and three-dimensional systems which contain isolated sources within a highly absorbing medium. The effectiveness of using a first collision source or a second collision source are analyzed as possible remedies to mitigate this problem. The first collision and second collision sources are generated by three-dimensional Monte Carlo calculations that enables its application to a variety of source configurations, and the results can be coupled to a two- or three-dimensional discrete ordinates transport code. (author)

  2. Substituent Inductive Effects on the Electrochemical Oxidation of Flavonoids Studied by Square Wave Voltammetry and Ab Initio Calculations.

    Science.gov (United States)

    Arroyo-Currás, Netzahualcóyotl; Rosas-García, Víctor M; Videa, Marcelo

    2016-10-27

    Flavonoids are natural products commonly found in the human diet that show antioxidant, anti-inflammatory and anti-hepatotoxic activities. These nutraceutical properties may relate to the electrochemical activity of flavonoids. To increase the understanding of structure-electrochemical activity relations and the inductive effects that OH substituents have on the redox potential of flavonoids, we carried out square-wave voltammetry experiments and ab initio calculations of eight flavonoids selected following a systematic variation in the number of hydroxyl substituents and their location on the flavan backbone: three flavonols, three anthocyanidins, one anthocyanin and the flavonoid backbone flavone. We compared the effect that the number of -OH groups in the ring B of flavan has on the oxidation potential of the flavonoids considered, finding linear correlations for both flavonols and anthocyanidins ( R 2 = 0.98 ). We analyzed the effects that position and number of -OH substituents have on electron density distributions via ab initio quantum chemical calculations. We present direct correlations between structural features and oxidation potentials that provide a deeper insight into the redox chemistry of these molecules.

  3. An effective pair potential for liquid semiconductor, Se: Structure and ...

    Indian Academy of Sciences (India)

    The effective pair potential of liquid semiconductor Se is extracted from its experimental structure factor data using an accurate liquid state theory and this shows important basic features. A model potential incorporating the basic features of the structure factor extracted potential is suggested. This model potential is then used ...

  4. 4He binding energy calculation including full tensor-force effects

    Science.gov (United States)

    Fonseca, A. C.

    1989-09-01

    The four-body equations of Alt, Grassberger, and Sandhas are solved in the version where the (2)+(2) subamplitudes are treated exactly by convolution, using one-term separable Yamaguchy nucleon-nucleon potentials in the 1S0 and 3S1-3D1 channels. The resulting jp=1/2+ and (3/2+ three-body subamplitudes are represented in a separable form using the energy-dependent pole expansion. Converged bound-state results are calculated for the first time using the full interaction, and are compared with those obtained from a simplified treatment of the tensor force. The Tjon line that correlates three-nucleon and four-nucleon binding energies is shown using different nucleon-nucleon potentials. In all calculations the Coulomb force has been neglected.

  5. Effect of transition metal-doped Ni(211) for CO dissociation: Insights from DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Kuiwei; Zhang, Minhua [Key Laboratory for Green Chemical Technology of Ministry of Education, R& D Center for Petrochemical Technology, Tianjin University, Tianjin 300072 (China); Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300072 (China); Yu, Yingzhe, E-mail: yzhyu@tju.edu.cn [Key Laboratory for Green Chemical Technology of Ministry of Education, R& D Center for Petrochemical Technology, Tianjin University, Tianjin 300072 (China)

    2017-03-31

    Highlights: • Doping the step edge of Ni(211) with Fe or Ru observably enhances CO dissociation. • Rh doping is unfavorable for CO activation both kinetically and thermodynamically. • Two neat linear relations are proposed besides the Brønsted–Evans–Polanyi relation. • The differences of CO adsorption are rationalized via the Blyholder model. - Abstract: Density functional theory slab calculations were performed to investigate the adsorption and dissociation of CO over pure and M-doped Ni(211) (M = Fe, Co, Ru and Rh) with the aim to elucidate the effect of transition metal doping for CO activation. Doping the step edge of Ni(211) with Fe, Co and Ru is found to enhance the binding of CO in the initial state (IS) (in the sequence by the improvement degree: Fe > Ru > Co) as well as the co-adsorption of C and O in the final state (FS) (Ru > Fe > Co). In contrast, Rh doping is unfavorable both in the IS and in the FS. Analysis of the overall potential energy surfaces (PES) suggests CO dissociation is facilitated by Fe, Ru and Co doping both kinetically and thermodynamically, wherein Fe and Ru behave extraordinary. Interestingly, Fe substitute is slightly superior to Ru in kinetics whereas the contrary is the case in thermodynamics. Rh doping elevates the energy height from 0.97 eV on Ni(211) to 1.32 eV and releases 0.39 eV less heat relative to Ni(211), again manifesting a negative effect. Besides the classical Brønsted–Evans–Polanyi relationship, we put forward another two neat linear relations, which can well describe the feature of CO dissociation. The differences of CO adsorption and activation in the IS over pure and doped Ni(211) surfaces are rationalized via electronic structure analysis. The findings presented herein are expected to provide theoretical guidance for catalyst design and optimization in relevant processes.

  6. Ab initio calculation of the interaction potentials of helium, neon, and methane as well as theoretical studies on their thermophysical properties and those of water vapor

    International Nuclear Information System (INIS)

    Hellmann, Robert

    2009-01-01

    Thermophysical properties of the pure gases helium, neon, methane and water vapor were calculated for low densities over wide temperature ranges. Statistical thermodynamics was used for the determination of the pressure virial coefficients. The kinetic theory of gases was utilized for the calculation of the transport and relaxation properties. So far kinetic theory was limited to linear molecules and has now been extended to molecules of arbitrary geometry to enable calculations on methane and water vapor. The interaction potentials, which are needed for all computations, were determined for helium, neon and methane from the supermolecular approach using quantum chemical ab initio methods. For water the interaction potentials were taken from the literature. The calculated values of the thermophysical properties for the four gases show very good agreement with the best experimental data. At very low and very high temperatures the theoretical values are more accurate than experimental data. (orig.)

  7. Calculation of the hyperfine interaction using an effective-operator form of many-body theory

    International Nuclear Information System (INIS)

    Garpman, S.; Lindgren, I.; Lindgren, J.; Morrison, J.

    1975-01-01

    The effective-operator form of many-body theory is reviewed and applied to the calculation of the hyperfine structure. Numerical results are given for the 2p, 3p, and 4p excited states of Li and the 3p state of Na. This is the first complete calculation of the hyperfine structure using an effective-operator form of perturbation theory. As in the Brueckner-Goldstone form of many-body theory, the various terms in the perturbation expansion are represented by Feynman diagrams which correspond to basic physical processes. The angular part of the perturbation diagrams are evaluated by taking advantage of the formal analogy between the Feynman diagrams and the angular-momentum diagrams, introduced by Jucys et al. The radial part of the diagrams is calculated by solving one- and two-particle equations for the particular linear combination of excited states that contribute to the Feynman diagrams. In this way all second- and third-order effects are accurately evaluated without explicitly constructing the excited orbitals. For the 2p state of Li our results are in agreement with the calculations of Nesbet and of Hameed and Foley. However, our quadrupole calculation disagrees with the work of Das and co-workers. The many-body results for Li and Na are compared with semiempirical methods for evaluating the quadrupole moment from the hyperfine interaction, and a new quadrupole moment of 23 Na is given

  8. One-run Monte Carlo calculation of effective delayed neutron fraction and area-ratio reactivity

    Energy Technology Data Exchange (ETDEWEB)

    Zhaopeng Zhong; Talamo, Alberto; Gohar, Yousry, E-mail: zzhong@anl.gov, E-mail: alby@anl.gov, E-mail: gohar@anl.gov [Nuclear Engineering Division, Argonne National Laboratory, IL (United States)

    2011-07-01

    The Monte Carlo code MCNPX has been utilized to calculate the effective delayed neutron fraction and reactivity by using the area-ratio method. The effective delayed neutron fraction β{sub eff} has been calculated with the fission probability method proposed by Meulekamp and van der Marck. MCNPX was used to calculate separately the fission probability of the delayed and the prompt neutrons by using the TALLYX user subroutine of MCNPX. In this way, β{sub eff} was obtained from the one criticality (k-code) calculation without performing an adjoint calculation. The traditional k-ratio method requires two criticality calculations to calculate β{sub eff}, while this approach utilizes only one MCNPX criticality calculation. Therefore, the approach described here is referred to as a one-run method. In subcritical systems driven by a pulsed neutron source, the area-ratio method is used to calculate reactivity (in dollar units) as the ratio between the prompt and delayed areas. These areas represent the integral of the reaction rates induced from the prompt and delayed neutrons during the pulse period. Traditionally, application of the area-ratio method requires two separate fixed source MCNPX simulations: one with delayed neutrons and the other without. The number of source particles in these two simulations must be extremely high in order to obtain accurate results with low statistical errors because the values of the total and prompt areas are very close. Consequently, this approach is time consuming and suffers from the statistical errors of the two simulations. The present paper introduces a more efficient method for estimating the reactivity calculated with the area method by taking advantage of the TALLYX user subroutine of MCNPX. This subroutine has been developed for separately scoring the reaction rates caused by the delayed and the prompt neutrons during a single simulation. Therefore the method is referred to as a one run calculation. These methodologies have

  9. One-run Monte Carlo calculation of effective delayed neutron fraction and area-ratio reactivity

    International Nuclear Information System (INIS)

    Zhaopeng Zhong; Talamo, Alberto; Gohar, Yousry

    2011-01-01

    The Monte Carlo code MCNPX has been utilized to calculate the effective delayed neutron fraction and reactivity by using the area-ratio method. The effective delayed neutron fraction β_e_f_f has been calculated with the fission probability method proposed by Meulekamp and van der Marck. MCNPX was used to calculate separately the fission probability of the delayed and the prompt neutrons by using the TALLYX user subroutine of MCNPX. In this way, β_e_f_f was obtained from the one criticality (k-code) calculation without performing an adjoint calculation. The traditional k-ratio method requires two criticality calculations to calculate β_e_f_f, while this approach utilizes only one MCNPX criticality calculation. Therefore, the approach described here is referred to as a one-run method. In subcritical systems driven by a pulsed neutron source, the area-ratio method is used to calculate reactivity (in dollar units) as the ratio between the prompt and delayed areas. These areas represent the integral of the reaction rates induced from the prompt and delayed neutrons during the pulse period. Traditionally, application of the area-ratio method requires two separate fixed source MCNPX simulations: one with delayed neutrons and the other without. The number of source particles in these two simulations must be extremely high in order to obtain accurate results with low statistical errors because the values of the total and prompt areas are very close. Consequently, this approach is time consuming and suffers from the statistical errors of the two simulations. The present paper introduces a more efficient method for estimating the reactivity calculated with the area method by taking advantage of the TALLYX user subroutine of MCNPX. This subroutine has been developed for separately scoring the reaction rates caused by the delayed and the prompt neutrons during a single simulation. Therefore the method is referred to as a one run calculation. These methodologies have been

  10. An effective potential for heavy quark antiquark bound system

    International Nuclear Information System (INIS)

    Barik, B.K.; Deo, B.B.

    1985-01-01

    A heavy quark antiquark potential is suggested connecting asymptotic freedom and quark confinement in a unified way. The α g (q 2 ) calculated using Borel summation technique with three loop agrees with the two loop β-function up to g 2 /4π ∼ 1.1 but changes appreciably after g 2 /4π = 1.5. The potential so derived satisfactorily explains the c overlined c and b overlined b spectrum. (author)

  11. The potential health effects of dietary phytoestrogens

    NARCIS (Netherlands)

    Rietjens, Ivonne M.C.M.; Louisse, Jochem; Beekmann, Karsten

    2017-01-01

    Phytoestrogens are plant-derived dietary compounds with structural similarity to 17-β-oestradiol (E2), the primary female sex hormone. This structural similarity to E2 enables phytoestrogens to cause (anti)oestrogenic effects by binding to the oestrogen receptors. The aim of the present review is to

  12. 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

  13. Semi-empirical Calculation of Detection Efficiency for Voluminous Source Based on Effective Solid Angle Concept

    Energy Technology Data Exchange (ETDEWEB)

    Kang, M. Y.; Kim, J. H.; Choi, H. D.; Sun, G. M. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-10-15

    To calculate the full energy (FE) absorption peak efficiency for arbitrary volume sample, we developed and verified the Effective Solid Angle (ESA) Code. The procedure for semi-empirical determination of the FE efficiency for the arbitrary volume sources and the calculation principles and processes about ESA code is referred to, and the code was validated with a HPGe detector (relative efficiency 32%, n-type) in previous studies. In this study, we use different type and efficiency of HPGe detectors, in order to verify the performance of the ESA code for the various detectors. We calculated the efficiency curve of voluminous source and compared with experimental data. We will carry out additional validation by measurement of various medium, volume and shape of CRM volume sources with detector of different efficiency and type. And we will reflect the effect of the dead layer of p-type HPGe detector and coincidence summing correction technique in near future.

  14. Calculation of single phase AC and monopolar DC hybrid corona effects

    International Nuclear Information System (INIS)

    Zhao, T.; Sebo, S.A.; Kasten, D.G.

    1996-01-01

    Operating a hybrid HVac and HVdc line is an option for increasing the efficiency of power transmission and overcoming the difficulties in obtaining a new right-of-way. This paper proposes a new calculation method for the study of hybrid line corona. The proposed method can be used to calculate dc corona losses and corona currents in dc or ac conductors for single phase ac and monopolar dc hybrid lines. Profiles of electric field strength and ion current density at ground level can be estimated. The effects of the presence of an energized ac conductor on dc conductor corona and dc voltage on ac conductor corona are included in the method. Full-scale and reduced-scale experiments were utilized to investigate the hybrid line corona effects. Verification of the proposed calculation method is given

  15. Calculation of the magnetic vector potential in the TJ-II; Calculo del Potencial Magnetico Vector en el TJ-II

    Energy Technology Data Exchange (ETDEWEB)

    Lopez Fraguas, A.; Lopez Bruna, D.; Romero, J. A.

    2005-07-01

    The properties of the vector magnetic potential and its usefulness to calculate magnetic fluxes in both stationary and time-dependent conditions are p revised in this report. We have adapted to the TJ-II Flexible Heliac efficient numerical expressions to calculate the vector potential, calculating in addition the magnetic flux with this formalism in circumstances whose complexity makes very convenient the use of the vector potential. The result on induced voltages offer theoretical support to the measurements of induced voltage due to the OH coils in the plasma, like the measurements provided by the loop voltage diagnostic installed in the TJ-II, as well as to the cylindrical approximation of the plasma often used to interpret experimental data. (Author) 11 refs.

  16. Effectiveness of a computer based medication calculation education and testing programme for nurses.

    Science.gov (United States)

    Sherriff, Karen; Burston, Sarah; Wallis, Marianne

    2012-01-01

    The aim of the study was to evaluate the effect of an on-line, medication calculation education and testing programme. The outcome measures were medication calculation proficiency and self efficacy. This quasi-experimental study involved the administration of questionnaires before and after nurses completed annual medication calculation testing. The study was conducted in two hospitals in south-east Queensland, Australia, which provide a variety of clinical services including obstetrics, paediatrics, ambulatory, mental health, acute and critical care and community services. Participants were registered nurses (RNs) and enrolled nurses with a medication endorsement (EN(Med)) working as clinicians (n=107). Data pertaining to success rate, number of test attempts, self-efficacy, medication calculation error rates and nurses' satisfaction with the programme were collected. Medication calculation scores at first test attempt showed improvement following one year of access to the programme. Two of the self-efficacy subscales improved over time and nurses reported satisfaction with the online programme. Results of this study may facilitate the continuation and expansion of medication calculation and administration education to improve nursing knowledge, inform practise and directly improve patient safety. Crown Copyright © 2011. Published by Elsevier Ltd. All rights reserved.

  17. Calculation and analysis of whiplash effect in multi-DOF system

    Science.gov (United States)

    Chen, Gong; Qi, Qunfu; Yang, Hongmei; Li, Ling

    2017-04-01

    The response of structural vibration depends on the degree of freedomss, mass, stiffness, external effect of the structure. Natural frequency of structure is its inherent property, also it is related to its own factors, but not related to the external factors. Firstly the nature and characteristics of resonance effect and whiplash effect are analyzed. Secondly whiplash effect of multi-degree freedomss system is analyzed, then orthogonality in main models is used to verify the results of calculation. Then the improvements of whiplash effect are proposed, also the improved models are analyzed. Finally the conclusions are made.

  18. Application of Probability Calculations to the Study of the Permissible Step and Touch Potentials to Ensure Personnel Safety

    International Nuclear Information System (INIS)

    Eisawy, E.A.

    2011-01-01

    The aim of this paper is to develop a practical method to evaluate the actual step and touch potential distributions in order to determine the risk of failure of the grounding system. The failure probability, indicating the safety level of the grounding system, is related to both applied (stress) and withstand (strength) step or touch potentials. The probability distributions of the applied step and touch potentials as well as the corresponding withstand step and touch potentials which represent the capability of the human body to resist stress potentials are presented. These two distributions are used to evaluate the failure probability of the grounding system which denotes the probability that the applied potential exceeds the withstand potential. The method is accomplished in considering the resistance of the human body, the foot contact resistance and the fault clearing time as an independent random variables, rather than fixed values as treated in the previous analysis in determining the safety requirements for a given grounding system

  19. Derivation of potential model for LiAlO2 by simple and effective optimization of model parameters

    International Nuclear Information System (INIS)

    Tsuchihira, H.; Oda, T.; Tanaka, S.

    2009-01-01

    Interatomic potentials of LiAlO 2 were constructed by a simple and effective method. In this method, the model function consists of multiple inverse polynomial functions with an exponential truncation function, and parameters in the potential model can be optimized as a solution of simultaneous linear equations. Potential energies obtained by ab initio calculation are used as fitting targets for model parameter optimization. Lattice constants, elastic properties, defect-formation energy, thermal expansions and the melting point were calculated under the constructed potential models. The results showed good agreement with experimental values and ab initio calculation results, which underscores the validity of the presented method.

  20. Effect of Pu-rich agglomerate in MOX fuel on a lattice calculation

    International Nuclear Information System (INIS)

    Kawashima, Katsuyuki; Yamamoto, Toru; Namekawa, Masakazu

    2007-01-01

    The effect of Pu-rich agglomerates in U-Pu mixed oxide (MOX) fuel on a lattice calculation has been demonstrated. The Pu-rich agglomerate parameters are defined based on the measurement data of MIMAS-MOX and the focus is on the highly enriched MOX fuel in accordance with increased burnup resulting in a higher volume fraction of the Pu-rich agglomerates. The lattice calculations with a heterogeneous fuel model and a homogeneous fuel model are performed simulating the PWR 17x17 fuel assembly. The heterogeneous model individually treats the Pu-rich agglomerate and U-Pu matrix, whereas the homogeneous model homogenizes the compositions within the fuel pellet. A continuous-energy Monte Carlo burnup code, MVP-BURN, is used for burnup calculations up to 70 GWd/t. A statistical geometry model is applied in modeling a large number of Pu-rich agglomerates assuming that they are distributed randomly within the MOX fuel pellet. The calculated nuclear characteristics include k-inf, Pu isotopic compositions, power density and burnup of the Pu-rich agglomerates, as well as the pellet-averaged Pu compositions as a function of burnup. It is shown that the effect of Pu-rich agglomerates on the lattice calculation is negligibly small. (author)

  1. Adjust of effective cross sections of some actinides in inventory calculation with HAMOR-2

    International Nuclear Information System (INIS)

    Guimaraes, L.N.F.; Marzo, M.A.S.

    1985-01-01

    A comparative study of the adjustment of effective cross sections generated by HAMOR-2 for the following actinides U-238, Pu-239 and Pu-240 is done. The adjustment were made to calculate the inventory of two different PWRs reactors. (M.C.K.) [pt

  2. 40 CFR Appendix B to Part 191 - Calculation of Annual Committed Effective Dose

    Science.gov (United States)

    2010-07-01

    ... SPENT NUCLEAR FUEL, HIGH-LEVEL AND TRANSURANIC RADIOACTIVE WASTES Pt. 191, App. B Appendix B to Part 191... 40 Protection of Environment 24 2010-07-01 2010-07-01 false Calculation of Annual Committed Effective Dose B Appendix B to Part 191 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED...

  3. Incorporating the effect of ionic strength in free energy calculations using explicit ions

    NARCIS (Netherlands)

    Donnini, S; Mark, AE; Juffer, AH; Villa, Alessandra

    2005-01-01

    The incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase inhibitors

  4. Calculation of the effective D-d neutron energy distribution incident on a cylindrical shell sample

    International Nuclear Information System (INIS)

    Gotoh, Hiroshi

    1977-07-01

    A method is proposed to calculate the effective energy distribution of neutrons incident on a cylindrical shell sample placed perpendicularly to the direction of the deuteron beam bombarding a deuterium metal target. The Monte Carlo method is used and the Fortran program is contained. (auth.)

  5. The effective atomic numbers of some biomolecules calculated by two methods: A comparative study

    DEFF Research Database (Denmark)

    Manohara, S.R.; Hanagodimath, S.M.; Gerward, Leif

    2009-01-01

    The effective atomic numbers Z(eff) of some fatty acids and amino acids have been calculated by two numerical methods, a direct method and an interpolation method, in the energy range of 1 keV-20 MeV. The notion of Z(eff) is given a new meaning by using a modern database of photon interaction cro...

  6. Code package for calculation of damage effects of medium-energy protons in metal targets

    International Nuclear Information System (INIS)

    Coulter, C.A.

    1976-12-01

    A program package was developed to calculate radiation damage effects produced in a metal target by protons in the 100-MeV to 3.5-GeV energy range. A detailed description is given of the control cards and data cards required to use the code package

  7. The effect of rock electrical parameters on the calculation of reservoir saturation

    International Nuclear Information System (INIS)

    Li, Xiongyan; Qin, Ruibao; Liu, Chuncheng; Mao, Zhiqiang

    2013-01-01

    The error in calculating a reservoir saturation caused by the error in the cementation exponent, m, and the saturation exponent, n, should be analysed. In addition, the influence of m and n on the reservoir saturation should be discussed. Based on the Archie formula, the effect of variables m and n on the reservoir saturation is analysed, while the formula for the error in calculating the reservoir saturation, caused by the error in m and n, is deduced, and the main factors affecting the error in reservoir saturation are illustrated. According to the physical meaning of m and n, it can be interpreted that they are two independent parameters, i.e., there is no connection between m and n. When m and n have the same error, the impact of the variables on the calculation of the reservoir saturation should be compared. Therefore, when the errors of m and n are respectively equal to 0.2, 0.4 and 0.6, the distribution range of the errors in calculating the reservoir saturation is analysed. However, in most cases, the error of m and n is about 0.2. When the error of m is 0.2, the error in calculating the reservoir saturation ranges from 0% to 35%. Meanwhile, when the error in n is 0.2, the error in calculating the reservoir saturation is almost always below 5%. On the basis of loose sandstone, medium sandstone, tight sandstone, conglomerate, tuff, breccia, basalt, andesite, dacite and rhyolite, this paper first analyses the distribution range and change amplitude of m and n. Second, the impact of m and n on the calculation of reservoir saturation is elaborated upon. With regard to each lithology, the distribution range and change amplitude of m are greater than those of n. Therefore, compared with n, the effect of m on the reservoir saturation is stronger. The influence of m and n on the reservoir saturation is determined, and the error in calculating the reservoir saturation caused by the error of m and n is calculated. This is theoretically and practically significant for

  8. An assessment of methods of calculating Doppler effects in plutonium fuelled sodium cooled fast reactors

    International Nuclear Information System (INIS)

    Butland, A.T.D.; Reddell, G.

    1979-01-01

    After a survey of the requirements, an assessment of UK methods and data is made on the basis of the following work. First, the analysis of the SEFOR Doppler experiments, carried out using the UK FGL5 fine group nuclear data library, the MURAL cell code and whole reactor diffusion theory calculations of the neutron flux. Second, the analysis of some Japanese FCA central sample perturbation measurements of structural material Doppler effects. Third, an assessment of the accuracy of Doppler predictions in a sodium voided core using results from Zebra 5 and BIZET, and theoretical studies of additional effects relevant to power reactors and not covered by the above analyses, including the following, the calculation of Doppler effects at high temperature, fuel cycle and burn-up effects, and the heterogeneity effects of large fuelled subassemblies in pin geometry. The importance of crystalline binding effects in the fuel are discussed as is the importance of reactor material boundaries in the calculation of resonance shielding effects. Some suggestions for further Doppler studies are made. (U.K.)

  9. On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2017-09-01

    In terms of the model of stable jellium, self-consistent calculations of spatial distributions of electrons and potentials, as well as of energies of dissociation, cohesion, vacancy formation, electron attachment, and ionization potentials of solid clusters of Mg N , Li N (with N ≤ 254 ) and of clusters containing a vacancy ( N ≥ 12) have been performed. The contribution of a monovacancy to the energy of the cluster and size dependences of its characteristics and of asymptotics have been discussed. Calculations have been performed using a SKIT-3 cluster at Glushkov Institute of Cybernetics, National Academy of Sciences, Ukraine (Rpeak = 7.4 Tflops).

  10. Target dose study of effects of changes in the AAA calculation resolution on lung SABR plan

    International Nuclear Information System (INIS)

    Kim, Dae Il; Son, Sang Jun; Ahn, Bum Seok; Jung, Chi Hoon; Yoo, Suk Hyun

    2014-01-01

    Changing the calculation grid of AAA in Lung SABR plan and to analyze the changes in target dose, and investigated the effects associated with it, and considered a suitable method of application. 4D CT image that was used to plan all been taken with Brilliance Big Bore CT (Philips, Netherlands) and in Lung SABR plan(Eclipse TM ver10.0.42, Varian, the USA), use anisotropic analytic algorithm(AAA, ver.10, Varian Medical Systems, Palo Alto, CA, USA) and, was calculated by the calculation grid 1.0, 3.0, 5.0 mm in each Lung SABR plan. Lung SABR plan of 10 cases are using each of 1.0 mm, 3.0 mm, 5.0 mm calculation grid, and in case of use a 1.0 mm calculation grid V98 of the prescribed dose is about 99.5%±1.5%, Dmin of the prescribed dose is about 92.5±1.5% and Homogeneity Index(HI) is 1.0489±0.0025. In the case of use a 3.0 mm calculation grid V98 dose of the prescribed dose is about 90±4.5% , Dmin of the prescribed dose is about 87.5±3% and HI is about 1.07±1. In the case of use a 5.0 mm calculation grid V98 dose of the prescribed dose is about 63±15%, Dmin of the prescribed dose is about 83±4% and HI is about 1.13±0.2, respectively. The calculation grid of 1.0 mm is better improves the accuracy of dose calculation than using 3.0 mm and 5.mm, although calculation times increase in the case of smaller PTV relatively. As lung, spread relatively large and low density and small PTV, it is considered and good to use a calculation grid of 1.0 mm

  11. Treatment planning for heavy ion radiotherapy: calculation and optimization of biologically effective dose

    International Nuclear Information System (INIS)

    Kraemer, M.; Scholz, M.

    2000-09-01

    We describe a novel approach to treatment planning for heavy ion radiotherapy based on the local effect model (LEM) which allows to calculate the biologically effective dose not only for the target region but for the entire irradiation volume. LEM is ideally suited to be used as an integral part of treatment planning code systems for active dose shaping devices like the GSI raster scan system. Thus, it has been incorporated into our standard treatment planning system for ion therapy (TRiP). Single intensity modulated fields can be optimized with respect to homogeneous biologically effective dose. The relative biological effectiveness (RBE) is calculated separately for each voxel of the patient CT. Our radiobiologically oriented code system is in use since 1995 for the planning of irradiation experiments with cell cultures and animals such as rats and minipigs. Since 1997 it is in regular and successful use for patient treatment planning. (orig.)

  12. Calculation and evaluation of sediment effect concentrations for the amphipod Hyalella azteca and the midge Chironomus riparius

    Science.gov (United States)

    Ingersoll, Christopher G.; Haverland, Pamela S.; Brunson, Eric L.; Canfield, Timothy J.; Dwyer, F. James; Henke, Chris; Kemble, Nile E.; Mount, David R.; Fox, Richard G.

    1996-01-01

    Procedures are described for calculating and evaluating sediment effect concentrations (SECs) using laboratory data on the toxicity of contaminants associated with field-collected sediment to the amphipod Hyalella azteca and the midge Chironomus riparius. SECs are defined as the concentrations of individual contaminants in sediment below which toxicity is rarely observed and above which toxicity is frequently observed. The objective of the present study was to develop SECs to classify toxicity data for Great Lake sediment samples tested with Hyalella azteca and Chironomus riparius. This SEC database included samples from additional sites across the United States in order to make the database as robust as possible. Three types of SECs were calculated from these data: (1) Effect Range Low (ERL) and Effect Range Median (ERM), (2) Threshold Effect Level (TEL) and Probable Effect Level (PEL), and (3) No Effect Concentration (NEC). We were able to calculate SECs primarily for total metals, simultaneously extracted metals, polychlorinated biphenyls (PCBs), and polycyclic aromatic hydrocarbons (PAHs). The ranges of concentrations in sediment were too narrow in our database to adequately evaluate SECs for butyltins, methyl mercury, polychlorinated dioxins and furans, or chlorinated pesticides. About 60 to 80% of the sediment samples in the database are correctly classified as toxic or not toxic depending on type of SEC evaluated. ERMs and ERLs are generally as reliable as paired PELs and TELs at classifying both toxic and non-toxic samples in our database. Reliability of the SECs in terms of correctly classifying sediment samples is similar between ERMs and NECs; however, ERMs minimize Type I error (false positives) relative to ERLs and minimize Type II error (false negatives) relative to NECs. Correct classification of samples can be improved by using only the most reliable individual SECs for chemicals (i.e., those with a higher percentage of correct classification). SECs

  13. A method for calculating effective lifetime risk of radiation-induced cancer from screening mammography

    International Nuclear Information System (INIS)

    Ali, R.M.; England, A.; McEntee, M.F.; Hogg, P.

    2015-01-01

    Purpose: To propose a method for evaluating the effective lifetime risk of radiation-induced cancer from screening mammography and to present initial data for the UK National Breast Screening Programme. Material and methods: The imaging was undertaken using a Hologic Selenia full field digital mammographic unit. The proposed method utilises an ATOM phantom containing thermoluminescent dosimeters and a perspex-polyethylene breast phantom to measure organ doses during a standard four view screening mammogram. Effective dose was calculated and effective risk was modelled for a range of client ages. The total lifetime effective risk was then calculated for the UK national screening programme. Calculation of effective risk includes the radiation dose to examined and contralateral breasts in addition to other body organs; this is an advantage over the mean glandular dose. Results: The contralateral breast, thyroid, thymus, brain, lung, salivary glands, and bone marrow all receive more than 1 μGy radiation dose during screening mammography. A major difference exists for total effective lifetime risk of radiation-induced cancer between clients with average and high breast cancer risk. Differences are attributed to the commencement age of screening and time interval between screens. Conclusion: This study proposes a method to evaluate effective lifetime risk of radiation-induced cancer from screening mammography in order to compare different mammography screening programmes. - Highlights: • We proposed a method for the calculation of radiation-induced cancer from screening mammography. • We measured the radiation absorbed dose of different organs during screening mammography. • There are major differences between mammography screening programme categories with regard to radiation effective risk.

  14. A covariant technique for the calculation of the one-loop effective action

    International Nuclear Information System (INIS)

    Avramidi, I.G.

    1991-01-01

    We develop a manifestly covariant technique for a heat kernel calculation in the presence of arbitrary background fields in a curved space. The four lowest-order coefficients of the Schwinger-De Witt asymptotic expansion are explicitly computed. We also calculate the heat kernel asymptotic expansion up to terms of third order in rapidly varying background fields (curvatures). This approximate series is summed and covariant nonlocal expressions for the heat kernel, ξ-function and one-loop effective action are obtained. Other related problems are discussed. (orig.)

  15. Effect of core configuration on the burnup calculations of MTR research reactors

    International Nuclear Information System (INIS)

    Hussein, H.M.; Amin, E.H.; Sakr, A.M.

    2014-01-01

    Highlights: • 3D burn-up calculations of MTR-type research reactor were performed. Examination of the effect of control rod pattern on power density and neutron flux distributions is presented. • The calculations are performed using the MTR P C package and the programs (WIMS and CITVAP). • An empirical formula was generated for every fuel element type, to correlate irradiation to burn-up. - Abstract: In the present paper, three-dimensional burn-up calculations were performed using different patterns of control rods, in order to examine their effect on power density and neutron flux distributions through out the entire core and hence on the local burn-up distribution. These different cores burn-up calculations are carried out for an operating cycle equivalent to 15 Full Power Days (FPDs), with a power rating of 22 MW. Calculations were performed using an example of a typical research reactor of MTR-type using the internationally known computer codes’ package “MTR P C system”, using the cell calculation transport code WIMS-D4 with 12 energy groups and the core calculation diffusion code CITVAP with 5 energy groups. A depletion study was done and the effects on the research reactor fuel (U-235) were performed. The burn-up percentage (B.U.%) curves for every fuel element type were drawn versus irradiation (MWD/TE). Then an empirical formula was generated for every fuel element type, to correlate irradiation to burn-up percentage. Charts of power density and neutron flux distribution for each core were plotted at different sections of each fuel element of the reactor core. Then a complete discussion and analysis of these curves are performed with comparison between the different core configurations, illustrating the effect of insertion or extraction of either of the four control rods directly on the neutron flux and consequently on the power distribution and burn-up. A detailed study of fuel burn-up gives detailed insight on the different B.U.% calculations

  16. Estimation of small perturbation effects in multiversion calculations by the PRIZMA-D code

    International Nuclear Information System (INIS)

    Kandiev, Ya.Z.; Malakhov, A.A.; Serova, E.V.; Spirina, S.G.

    2005-01-01

    The PRIZMA-D code is intended for solving by the Monte Carlo method of the problems, connected with calculations of nuclear reactors and critical assemblies. Taking into account the effect of the perturbation on the distribution of the source division points is carried out by means of the method of small iterations for the division points. This method is described in the paper. Possibilities of its application are shown by the examples of calculations of some problems. The comparative results are presented [ru

  17. Effects of the scattering anisotropy approximation in multigroup radiation shielding calculations

    International Nuclear Information System (INIS)

    Altiparmarkov, D.

    1983-01-01

    Expansion of the scattering cross-sections into Legendre series is the usual way of solving the neutron transport problem. Because of the large space gradients of the neutron flux, the effects of that approximations become especially remarkable in the radiation shielding calculations. In this paper, a method taking into account scattering anisotropy is presented. From the point of view of the accuracy and computing speed, the optimal approximation of the scattering anisotropy is established for the basic protective materials on the basis of simple problem calculations (author) [sr

  18. The effect of magnetic field models on cosmic ray cutoff calculations

    International Nuclear Information System (INIS)

    Pfitzer, K.A.

    1979-01-01

    The inaccuracies in the 1974 Olson-Pfitzer model appeared to be the probable cause for discrepancies between the observed and calculated cosmic ray cutoff values. An improved version of the Olson-Pfitzer model is now available which includes the effects of the tilt of the earth's dipole axis and which has removed most of the problems encountered in the earlier model. The paper demonstrates that when this new accurate magnetic field model is used, the calculated and observed cutoff values agree with the experimental error without the need for invoking anomalous diffusion mechanisms. This tilt-dependent model also permits a study of cutoffs versus the tilt of the dipole axis

  19. NMR investigation and theoretical calculations of the solvent effect on the conformation of valsartan

    Science.gov (United States)

    Chashmniam, Saeed; Tafazzoli, Mohsen

    2017-11-01

    Structure and conformational properties of valsartan were studied by advanced NMR techniques and quantum calculation methods. Potential energy scanning using B3LYP/6-311++g** and B3LYP-D3/6-311++g** methods were performed and four conformers (V1-V4) at minimum points of PES diagram were observed. According to the NMR spectra in acetone-d6, there are two conformers (M and m) with m/M = 0.52 ratio simultaneously and energy barriers of the two conformers were predicted from chemical shifts and multiplicities. While, intramolecular hydrogen bond at tetrazole ring and carboxylic groups prevent the free rotation on N6sbnd C11 bond in M-conformer, this bond rotates freely in m-conformer. On the other hand, intramolecular hydrogen bond at carbonyl and carboxylic acid can be observed at m-conformer. So, different intramolecular hydrogen bond is the reason for the stability of both M and m structures. Quite interestingly, 1H NMR spectra in CDCl3 show two distinct conformers (N and n) with unequal ratio which are differ from M-m conformers. Also, intramolecular hydrogen bond seven-member ring involving five-membered tetrazole ring and carboxylic acid group observed in both N and n-conformers Solvent effect, by using a set of polar and non-polar solvents including DMSO-d6, methanol-d4, benzene-d6, THF-d8, nitromethane-d3, methylene chloride-d2 and acetonitrile-d3 were investigated. NMR parameters include chemical shifts and spin-spin coupling constants were obtained from a set of 2D NMR spectra (H-H COSY, HMQC and HMBC). For this purpose, several DFT functionals from LDA, GGA and hybrid categories were used which the hybrid method showed better agreement with experiment values.

  20. Effect of potential attraction term on surface tension of ionic liquids

    Science.gov (United States)

    Vaziri, N.; Khordad, R.; Rezaei, G.

    2018-03-01

    In this work, we have studied the effect of attraction term of molecular potential on surface tension of ionic liquids (ILs). For this purpose, we have introduced two different potential models to obtain analytical expressions for the surface tension of ILs. The introduced potential models have different attraction terms. The obtained surface tensions in this work have been compared with other theoretical methods and also experimental data. Using the calculated surface tension, the sound velocity is also estimated. We have studied the structural effects on the surface tensions of imidazolium-based ionic liquids. It is found that the cation alkyl chain length and the anion size play important roles to the surface tension of the selected ionic liquids. The calculated surface tensions show a good harmony with experimental data. It is clear that the attraction term of molecular potential has an important role on surface tension and sound velocity of our system.

  1. Potential Energy and Free Energy Surfaces of the Formic Acid Dimer: Correlared ab initio Calculations and Molecular Dynamics Simulations

    Czech Academy of Sciences Publication Activity Database

    Chocholoušová, Jana; Vacek, Jaroslav; Hobza, Pavel

    2002-01-01

    Roč. 4, - (2002), s. 2119-2122 ISSN 1463-9076 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : formic acid dimer * ab initio calculations * molecular dynamics simulations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.838, year: 2002

  2. Low pO2 Contributes to Potential Error in Oxygen Saturation Calculations Using a Point-of-Care Assay.

    Science.gov (United States)

    Gunsolus, Ian L; Love, Sara A; Kohl, Louis P; Schmidt, Martin; Apple, Fred S

    2017-12-20

    The present study addressed the accuracy of calculated oxygen saturation (sO2) using point-of-care (POC) testing compared with measured values on a blood gas analyzer. In total, 3,323 sO2 values were measured in 1,180 patients using a CO-oximeter (ABL 800 Flex; Radiometer, Copenhagen, Denmark). Measured parameters were then used to calculate an expected sO2 for the POC method (Abbott i-STAT; Abbott POC, Princeton, NJ). Cases in which calculated sO2 differed from measured sO2 by 10% or more were analyzed. Of the 3,323 comparisons performed, 260 (8%) showed discrepancies (± ≥10%) between measured and calculated sO2 values. Ninety-four of discrepant measurements (245 of 260) occurred when pO2 was less than 50 mm Hg. pH and bicarbonate distributions shifted to lower values in discrepant vs nondiscrepant cases. Our results suggest that the likelihood of discrepant sO2 is 27% among patients with pO2 less than 50 mm Hg. Direct measurement of sO2 by CO-oximetry is strongly suggested in this clinical scenario. © American Society for Clinical Pathology, 2017. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com

  3. User effects on the thermal-hydraulic transient system code calculations

    International Nuclear Information System (INIS)

    Aksan, S.N.; D'Auria, F.; Staedtke, H.

    1993-01-01

    In the paper, the results of the investigations on the user effects for the thermalhydraulic transient system codes will be presented and discussed on the basis of some case studies. The general findings of the investigations show that in addition to user effects, there are other reasons that affect the results of the calculations and which are hidden under user effects. Both the hidden factors and the direct user effects will be discussed in detail and general recommendations and conclusions will be presented to control and limit them. (orig.)

  4. Effective Kratzer and Coulomb potentials as limit cases of a multiparameter exponential-type potential

    Energy Technology Data Exchange (ETDEWEB)

    García-Ravelo, J., E-mail: g.ravelo@hotmail.com [Departamento de Física, Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, Unidad Profesional Adolfo López Mateos, México D.F., 07738 (Mexico); Menéndez, A.; García-Martínez, J. [Departamento de Física, Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, Unidad Profesional Adolfo López Mateos, México D.F., 07738 (Mexico); Schulze-Halberg, A. [Department of Mathematics and Actuarial Science and Department of Physics, Indiana University Northwest, 3400 Broadway, Gary, IN 46408 (United States)

    2014-06-13

    We show that the effective Kratzer and Coulomb potentials can be obtained by taking particular limits of a multiparameter exponential potential that was studied recently. Moreover, we demonstrate that the bound state solutions of the exponential potential reduce correctly to their well-known counterparts associated with the Kratzer and Coulomb potentials. As a byproduct, we obtain a new limit relation for the hypergeometric function. - Highlights: • Kratzer and Coulomb potentials are limit cases of an exponential-type potential. • From exact s-waves, approximate solutions for l-waves are obtained. • l-waves of the potential tend to the solutions of the Kratzer and Coulomb potentials. • A non-evident identity between hypergeometric functions is demonstrated.

  5. Effective Kratzer and Coulomb potentials as limit cases of a multiparameter exponential-type potential

    International Nuclear Information System (INIS)

    García-Ravelo, J.; Menéndez, A.; García-Martínez, J.; Schulze-Halberg, A.

    2014-01-01

    We show that the effective Kratzer and Coulomb potentials can be obtained by taking particular limits of a multiparameter exponential potential that was studied recently. Moreover, we demonstrate that the bound state solutions of the exponential potential reduce correctly to their well-known counterparts associated with the Kratzer and Coulomb potentials. As a byproduct, we obtain a new limit relation for the hypergeometric function. - Highlights: • Kratzer and Coulomb potentials are limit cases of an exponential-type potential. • From exact s-waves, approximate solutions for l-waves are obtained. • l-waves of the potential tend to the solutions of the Kratzer and Coulomb potentials. • A non-evident identity between hypergeometric functions is demonstrated

  6. Effective potential in N=1, d=4 supergravity coupled to the Volkov-Akulov field

    International Nuclear Information System (INIS)

    Jasinschi, R.S.; Smith, A.W.

    1984-01-01

    The only-loop effective potential for N=1, d=4 supergravity theory coupled to the Volkov-Akulov field is calculated. Then it is shown that after an ajustment of some parameters the local supersymmetry is dynamically broken and as a consequence the gravitino acquires mass. (Author) [pt

  7. Beyond the Coleman–Weinberg Effective Potential

    CERN Multimedia

    CERN. Geneva

    2015-01-01

    The Two-Particle-Irreducible (2PI) formalism as introduced by Cornwall, Jackiw and Tomboulis provides a systematic analytic approach to consistently describing non-perturbative phenomena in Quantum Field Theory. In spite of its great success, one major problem of the 2PI approach is that its loopwise expansion gives rise to residual violations of symmetries and hence to massive Goldstone bosons in the spontaneously broken phase of the theory. In my talk I will present a novel symmetry-improved 2PI formalism which consistently encodes global symmetries in a loopwise expansion. Unlike other methods, I will illustrate how the symmetry-improved 2PI effective action satisfies a number of important field-theoretic properties, such as the masslessness of the Goldstone boson and the fact that the phase transition is of second order in O(N) theories, already in the Hartree-Fock approximation. After taking the sunset diagrams into account, I show how the symmetry-improved 2PI approach properly describe...

  8. Practical Calculational Scheme Implementing the Wilsonian RG Results for Nuclear Effective Field Theory Including Pions

    International Nuclear Information System (INIS)

    Kubo, H.; Harada, K.; Sakaeda, T.; Yamamoto, Y.

    2013-01-01

    On the basis of the Wilsonian renormalization group (WRG) analysis of nuclear effective field theory (NEFT) including pions, we propose a practical calculational scheme in which the short-distance part of one-pion exchange (S-OPE) is removed and represented as contact terms. The long-distance part of one-pion exchange (L-OPE) is treated as perturbation. The use of dimensional regularization (DR) for diagrams consisting only of contact interactions considerably simplifies the calculation of scattering amplitude and the renormalization group equations. NLO results for nucleon-nucleon elastic scattering in the S-waves are obtained and compared with experiments. A brief comment on NNLO calculations is given. (author)

  9. The effect of walking speed on local dynamic stability is sensitive to calculation methods

    DEFF Research Database (Denmark)

    Stenum, Jan; Bruijn, Sjoerd M; Jensen, Bente Rona

    2014-01-01

    Local dynamic stability has been assessed by the short-term local divergence exponent (λS), which quantifies the average rate of logarithmic divergence of infinitesimally close trajectories in state space. Both increased and decreased local dynamic stability at faster walking speeds have been...... reported. This might pertain to methodological differences in calculating λS. Therefore, the aim was to test if different calculation methods would induce different effects of walking speed on local dynamic stability. Ten young healthy participants walked on a treadmill at five speeds (60%, 80%, 100%, 120......% and 140% of preferred walking speed) for 3min each, while upper body accelerations in three directions were sampled. From these time-series, λS was calculated by three different methods using: (a) a fixed time interval and expressed as logarithmic divergence per stride-time (λS-a), (b) a fixed number...

  10. Calculation of thermal effects occuring during the manufacture of CR-39 sheets

    Energy Technology Data Exchange (ETDEWEB)

    Szilagyi, S.; Somogyi, G.

    1984-01-01

    To manufacture a good-quality, uniform CR-39 track detector, the polymerization rate should be below a critical value to avoid the development of undesirable thermal gradients and internal temperature fluctuations in the sheet being cast. To improve curing cycles a computer program was developed to study the trends of thermal effects under different casting conditions. These calculations are based on the solution of the one-dimensional heat transport equation and take into account the relations proposed by Dial et. al. for describing the chemical kinetics of CR-39 polymerization. The authors have revised the empirical parameters available to such calculations. With new ''Dial constants'' they have calculated the critical initial bath temperature (which results in thermal runaway at the central plane of the sheet being cast) as a function of the CR-39 thickness and IPP initiator concentration. Results are also presented for the temperature profile in the depth of cast CR-39 sheets.

  11. Delayed Neutron Fraction (beta-effective) Calculation for VVER 440 Reactor

    International Nuclear Information System (INIS)

    Hascik, J.; Michalek, S.; Farkas, G.; Slugen, V.

    2008-01-01

    Effective delayed neutron fraction (β eff ) is the main parameter in reactor dynamics. In the paper, its possible determination methods are summarized and a β eff calculation for a VVER 440 power reactor as well as for training reactor VR1 using stochastic transport Monte Carlo method based code MCNP5 is made. The uncertainties in determination of basic delayed neutron parameters lead to the unwished conservatism in the reactor control system design and operation. Therefore, the exact determination of the β eff value is the main requirement in the field of reactor dynamics. The interest in the delayed neutron data accuracy improvement started to increase at the end of 80-ties and the beginning of 90-ties, after discrepancies among the results of experiments and measurements what do you mean differences between different calculation approaches and experimental results. In consequence of difficulties in β eff experimental measurement, this value in exact state is determined by calculations. Subsequently, its reliability depends on the calculation method and the delayed neutron data used. An accurate estimate of β eff is essential for converting reactivity, as measured in dollars, to an absolute reactivity and/or to an absolute k eff . In the past, k eff has been traditionally calculated by taking the ratio of the adjoint- and spectrum-weighted delayed neutron production rate to the adjoint- and spectrum-weighted total neutron production rate. An alternative method has also been used in which β eff is calculated from simple k-eigenvalue solutions. The summary of the possible β eff determination methods can be found in this work and also a calculation of β eff first for the training reactor VR1 in one operation state and then for VVER 440 power reactor in two different operation states are made using the prompt method, by MCNP5 code.(author)

  12. Effect of an improved molecular potential on strong-field tunneling ionization of molecules

    International Nuclear Information System (INIS)

    Zhao Songfeng; Jin Cheng; Le, Anh-Thu; Lin, C. D.

    2010-01-01

    We study the effect of one-electron model potentials on the tunneling ionization rates of molecules in strong fields. By including electron correlation using the modified Leeuwen-Baerends (LB α) model, the binding energies of outer shells of molecules are significantly improved. However, we show that the tunneling ionization rates from the LB α do not differ much from the earlier calculations [Phys. Rev. A 81, 033423 (2010)], in which the local correlation potential was neglected.

  13. Calculation of HNO2 concentration from redox potential in HNO3-H2O system as an aid to understanding the cathodic reaction of nitric acid corrosion

    International Nuclear Information System (INIS)

    Takeuchi, Masayuki; Whillock, G.O.H.

    2002-01-01

    Nitrous acid affects the corrosion of metals such as stainless steels in nitric acid. However nitrous acid is not particularly stable in nitric acid and the analytical methods available are quite involved. Accordingly, the calculation of nitrous acid concentration from redox potential was tested in the HNO 3 -H 2 O system as a convenient in situ analysis method. The calculation process is based on Nernst's equation and the required thermodynamic data were obtained from published values. The available thermodynamic data allow calculation of nitrous acid concentration from 273K to 373K for 0%-100% HNO 3 . The redox potential was 8 kmol·m -3 HNO 3 under NO bubbling and the nitrous acid concentration was determined by a Colourimetric method. The calculated data were compared with the measured data and a good agreement was found. It was found that the corrosion potential of stainless steel is influenced by nitrous acid concentration in nitric acid solution. The calculation process is useful for in-situ analysis of nitrous acid species in HNO 3 -H 2 O system and understanding the behavior of the cathodic reaction associated with nitric acid corrosion. (author)

  14. The GMD Method for Inductance Calculation Applied to Conductors with Skin Effect

    Directory of Open Access Journals (Sweden)

    H. A. Aebischer

    2017-09-01

    Full Text Available The GMD method (geometric mean distance to calculate inductance offers undoubted advantages over other methods. But so far it seemed to be limited to the case where the current is uniformly distributed over the cross section of the conductor, i.e. to DC (direct current. In this paper, the definition of the GMD is extended to include cases of nonuniform distribution observed at higher frequencies as the result of skin effect. An exact relation between the GMD and the internal inductance per unit length for infinitely long conductors of circularly symmetric cross section is derived. It enables much simpler derivations of Maxwell’s analytical expressions for the GMD of circular and annular disks than were known before. Its salient application, however, is the derivation of exact expressions for the GMD of infinitely long round wires and tubular conductors with skin effect. These expressions are then used to verify the consistency of the extended definition of the GMD. Further, approximate formulae for the GMD of round wires with skin effect based on elementary functions are discussed. Total inductances calculated with the help of the derived formulae for the GMD with and without skin effect are compared to measurement results from the literature. For conductors of square cross section, an analytical approximation for the GMD with skin effect based on elementary functions is presented. It is shown that it allows to calculate the total inductance of such conductors for frequencies from DC up to 25 GHz to a precision of better than 1 %.

  15. Post-Gaussian Effective Potential of Double sine-Gordon Field

    International Nuclear Information System (INIS)

    Cai Weiran; Lou Senyue

    2005-01-01

    In the framework of the functional integral formalism, we calculate the effective potential of the double sine-Gordon (DsG) model up to the second order with an optimized expansion and the Coleman's normal-ordering prescription. Within the range of convergence, we make a comparison among the classical and the effective potential of the first and second order. The numerical analysis shows that the DsG post-Gaussian EP possesses some fine global properties and makes a substantial and a concordant quantum correction to the features of the classical potential.

  16. Matter-wave bright solitons in effective bichromatic lattice potentials

    Indian Academy of Sciences (India)

    Matter-wave bright solitons in bichromatic lattice potentials are considered and their dynamics for different lattice environments are studied. Bichromatic potentials are created from superpositions of (i) two linear optical lattices and (ii) a linear and a nonlinear optical lattice. Effective potentials are found for the solitons in both ...

  17. Effects of discontinuities of the derivatives of the inflaton potential

    Energy Technology Data Exchange (ETDEWEB)

    Cadavid, Alexander Gallego [Instituto de Fisica, Universidad de Antioquia, A.A.1226, Medellin (Colombia); Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto (Japan); Romano, Antonio Enea, E-mail: aer@physics.uoc.gr [Instituto de Fisica, Universidad de Antioquia, A.A.1226, Medellin (Colombia); Yukawa Institute for Theoretical Physics, Kyoto University, Kyoto (Japan); Department of Physics, University of Crete, 71003, Heraklion (Greece)

    2015-12-12

    We study the effects of a class of features of the inflaton potential, corresponding to discontinuities in its derivatives. We perform fully numerical calculations and derive analytical approximations for the curvature perturbations spectrum and the bispectrum which are in good agreement with the numerical results. The spectrum of primordial perturbations has oscillations around the scale k{sub 0} which leaves the horizon at the time τ{sub 0} when the feature occurs, with the amplitude and phase of the oscillations determined by the size and the order of the discontinuity. The large scale bispectrum in the squeezed and equilateral limits have a very similar form and are linearly suppressed. Both in the squeezed and the equilateral small scale limit the bispectrum has an oscillatory behavior whose phase depends on the parameters determining the discontinuity, and whose amplitude is inversely proportional to the scale. Given the generality of this class of features they could be used to model or classify phenomenologically different types of non-Gaussian features encountered in observational data such as the cosmic microwave background radiation or large scale structure.

  18. Effects of discontinuities of the derivatives of the inflaton potential

    Energy Technology Data Exchange (ETDEWEB)

    Gallego Cadavid, Alexander [Universidad de Antioquia, Instituto de Fisica, Medellin (Colombia); Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); Enea Romano, Antonio [Universidad de Antioquia, Instituto de Fisica, Medellin (Colombia); Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); University of Crete, Department of Physics, Heraklion (Greece)

    2015-12-15

    We study the effects of a class of features of the inflaton potential, corresponding to discontinuities in its derivatives. We perform fully numerical calculations and derive analytical approximations for the curvature perturbations spectrum and the bispectrum which are in good agreement with the numerical results. The spectrum of primordial perturbations has oscillations around the scale k{sub 0} which leaves the horizon at the time τ{sub 0} when the feature occurs, with the amplitude and phase of the oscillations determined by the size and the order of the discontinuity. The large scale bispectrum in the squeezed and equilateral limits have a very similar form and are linearly suppressed. Both in the squeezed and the equilateral small scale limit the bispectrum has an oscillatory behavior whose phase depends on the parameters determining the discontinuity, and whose amplitude is inversely proportional to the scale. Given the generality of this class of features they could be used to model or classify phenomenologically different types of non-Gaussian features encountered in observational data such as the cosmic microwave background radiation or large scale structure. (orig.)

  19. Relative Dating and Classification of Minerals and Rocks Based on Statistical Calculations Related to Their Potential Energy Index

    OpenAIRE

    Labushev, Mikhail M.; Khokhlov, Alexander N.

    2012-01-01

    Index of proportionality of atomic weights of chemical elements is proposed for determining the relative age of minerals and rocks. Their chemical analysis results serve to be initial data for calculations. For rocks of different composition the index is considered to be classification value as well. Crystal lattice energy change in minerals and their associations can be measured by the index value change, thus contributing to the solution of important practical problems. There was determined...

  20. Effectiveness of a Clinical Skills Workshop for drug-dosage calculation in a nursing program.

    Science.gov (United States)

    Grugnetti, Anna Maria; Bagnasco, Annamaria; Rosa, Francesca; Sasso, Loredana

    2014-04-01

    Mathematical and calculation skills are widely acknowledged as being key nursing competences if patients are to receive care that is both effective and safe. Indeed, weaknesses in mathematical competence may lead to the administration of miscalculated drug doses, which in turn may harm or endanger patients' lives. However, little attention has been given to identifying appropriate teaching and learning strategies that will effectively facilitate the development of these skills in nurses. One such approach may be simulation. To evaluate the effectiveness of a Clinical Skills Workshop on drug administration that focused on improving the drug-dosage calculation skills of second-year nursing students, with a view to promoting safety in drugs administration. A descriptive pre-post test design. Educational. Simulation center. The sample population included 77 nursing students from a Northern Italian University who attended a 30-hour Clinical Skills Workshop over a period of two weeks. The workshop covered integrated teaching strategies and innovative drug-calculation methodologies which have been described to improve psychomotor skills and build cognitive abilities through a greater understanding of mathematics linked to clinical practice. Study results showed a significant improvement between the pre- and the post-test phases, after the intervention. Pre-test scores ranged between 0 and 25 out of a maximum of 30 points, with a mean score of 15.96 (SD 4.85), and a median score of 17. Post-test scores ranged between 15 and 30 out of 30, with a mean score of 25.2 (SD 3.63) and a median score of 26 (pstudy shows that Clinical Skills Workshops may be tailored to include teaching techniques that encourage the development of drug-dosage calculation skills, and that training strategies implemented during a Clinical skills Workshop can enhance students' comprehension of mathematical calculations. Copyright © 2013 Elsevier Ltd. All rights reserved.

  1. Channeling potential in single-walled carbon nanotubes: The effect of radial deformation

    International Nuclear Information System (INIS)

    Abu-Assy, M.K.; Soliman, M.S.

    2016-01-01

    We study the effect of radial deformation in single-walled carbon nanotubes (SWCNTs), due to one external factor, on the channeling potential. The calculations covered the channeling potential for positrons of 100 MeV move along the z-axis, which is the axis of the radially deformed SWCNTs (6, 0), (8, 0) under external mechanical stress at different values for the induced strain and also for radially deformed SWCNT (5, 5) under external transverse electric field of 1.8 and 2.6 V/Å. The calculations executed according to the continuum model approximation given by Lindhard for the case of an axial channeling in single crystals. The results of the calculations in this work agreed well with previous calculations depending on the equilibrium electron density in perfect carbon nanotubes. It has been found that, for perfect nanotubes, the channeling potential, i.e., the potential at any point (x, y) in a plane normal to the nanotube axis (xy-plane), is a function of the distance from the nanotube center whatever the (x, y) coordinate and hence, it could be expressed in terms of one independent variable. On the other hand, in radially deformed SWCNTs, the channeling potential was found to be a function of two independent variables (x, y) and could be given here by a general formula in terms of fitting parameters for each nanotube with chiral index (n, m). The obtained formula has been used in plotting the contour plot for the channeling potential.

  2. Channeling potential in single-walled carbon nanotubes: The effect of radial deformation

    Energy Technology Data Exchange (ETDEWEB)

    Abu-Assy, M.K. [Physics Department, Faculty of Science, Suez-Canal University, Ismailia 41522 (Egypt); Soliman, M.S., E-mail: Mahmoud_einstien2@yahoo.com [Physics Department, Faculty of Science, Suez-Canal University, El-Arish (Egypt)

    2016-10-01

    We study the effect of radial deformation in single-walled carbon nanotubes (SWCNTs), due to one external factor, on the channeling potential. The calculations covered the channeling potential for positrons of 100 MeV move along the z-axis, which is the axis of the radially deformed SWCNTs (6, 0), (8, 0) under external mechanical stress at different values for the induced strain and also for radially deformed SWCNT (5, 5) under external transverse electric field of 1.8 and 2.6 V/Å. The calculations executed according to the continuum model approximation given by Lindhard for the case of an axial channeling in single crystals. The results of the calculations in this work agreed well with previous calculations depending on the equilibrium electron density in perfect carbon nanotubes. It has been found that, for perfect nanotubes, the channeling potential, i.e., the potential at any point (x, y) in a plane normal to the nanotube axis (xy-plane), is a function of the distance from the nanotube center whatever the (x, y) coordinate and hence, it could be expressed in terms of one independent variable. On the other hand, in radially deformed SWCNTs, the channeling potential was found to be a function of two independent variables (x, y) and could be given here by a general formula in terms of fitting parameters for each nanotube with chiral index (n, m). The obtained formula has been used in plotting the contour plot for the channeling potential.

  3. The effect of gamma-ray transport on afterheat calculations for accident analysis

    International Nuclear Information System (INIS)

    Reyes, S.; Latkowski, J.F.; Sanz, J.

    2000-01-01

    Radioactive afterheat is an important source term for the release of radionuclides in fusion systems under accident conditions. Heat transfer calculations are used to determine time-temperature histories in regions of interest, but the true source term needs to be the effective afterheat, which considers the transport of penetrating gamma rays. Without consideration of photon transport, accident temperatures may be overestimated in others. The importance of this effect is demonstrated for a simple, one-dimensional problem. The significance of this effect depends strongly on the accident scenario being analyzed

  4. Effective potential for bilocal composite fields and its ambiguity

    International Nuclear Information System (INIS)

    Muta, T.

    1988-01-01

    It is discussed that an ambiguity exists in the definition of the effective potential for bilocal composite fields which is an indispensable tool to discuss dynamical symmetry breaking. The ambiguity gives warning to arguments on the stability of ground states based on the curvature of the effective potential

  5. A Comparison of Effective Tension Calculation for Design Belt Conveyor between CEMA and DIN Standard

    Directory of Open Access Journals (Sweden)

    Satria Iman

    2018-01-01

    Full Text Available In the present era, many industries are demanding material transfer equipment that works maximally and cheaply. Belt Conveyor is one of the most efficient material transfer equipment compared to heavy equipment or other transportation equipment, because it can transport the material in large capacity. When designing conveyor belts, many industries want large transport capacity at low cost. One of the cost savings can be done with low motor power consumption. Many standards describe the effective tension calculation on the conveyor belt in detail with the parameters, since the effective tension calculation results are essential for determining motor power. This paper aims to analyze the effective tension on conveyor belts using CEMA 5th, CEMA 6th and DIN 22101 standards with case studies of 1000 TPH carrying capacity and 3 m/s conveyor speed. The difference between CEMA and DIN when determining the effective tension is on the use of coefficient of friction, because DIN uses a global coefficient of friction while CEMA uses different friction coefficients on idler, belt and material. This difference in coefficient of friction results in different ways of calculating the resistance being the accumulation of the effective tension. The result is an effective tension value using DIN 22101 standard of 22,148.16 N with motor power consumption of 66.5 kW, while effective tension value using CEMA 5th standard is 32.201.66 N with motor power consumption 96.47 kW, and effective tension value using CEMA 6th standard is 29,686.48 N with 89.06 kW motor power consumption.

  6. Calculated site substitution in ternary gamma'-Ni3Al: Temperature and composition effects

    DEFF Research Database (Denmark)

    Ruban, Andrei; Skriver, Hans Lomholt

    1997-01-01

    -tin orbitals method in conjunction with the local-density and multisublattice coherent-potential approximations and include all 3d, 4d, 5d, and noble metals. The calculations show the existence of simple trends in the alloying behavior of the gamma' phase which may be explained in a Friedel-like model based...... on the interaction between Ni and the added species. It is shown that the commonly accepted interpretation of the site substitution behavior of Cu and Pd may be incorrect because of site substitution reversal at high temperatures. It is further shown that the direction of the solubility lobe in the ternary phase...

  7. Effects of Potential Lane-Changing Probability on Uniform Flow

    International Nuclear Information System (INIS)

    Tang Tieqiao; Huang Haijun; Shang Huayan

    2010-01-01

    In this paper, we use the car-following model with the anticipation effect of the potential lane-changing probability (Acta Mech. Sin. 24 (2008) 399) to investigate the effects of the potential lane-changing probability on uniform flow. The analytical and numerical results show that the potential lane-changing probability can enhance the speed and flow of uniform flow and that their increments are related to the density.

  8. CDCC calculations of fusion of 6Li with targets 144Sm and 154Sm: effect of resonance states

    Science.gov (United States)

    Gómez Camacho, A.; Lubian, J.; Zhang, H. Q.; Zhou, Shan-Gui

    2017-12-01

    Continuum Discretized Coupled-Channel (CDCC) model calculations of total, complete and incomplete fusion cross sections for reactions of the weakly bound 6Li with 144,154Sm targets at energies around the Coulomb barrier are presented. In the cluster structure frame of 6Li→α+d, short-range absorption potentials are considered for the interactions between the ground state of the projectile 6Li and α-d fragments with the target. In order to separately calculate complete and incomplete fusion and to reduce double-counting, the corresponding absorption potentials are chosen to be of different range. Couplings to low-lying excited states 2+, 3- of 144Sm and 2+, 4+ of 154Sm are included. So, the effect on total fusion from the excited states of the target is investigated. Similarly, the effect on fusion due to couplings to resonance breakup states of 6Li, namely, l=2, J π =3+,2+,1+ is also calculated. The latter effect is determined by using two approaches, (a) by considering only resonance state couplings and (b) by omitting these states from the full discretized energy space. Among other things, it is found that both resonance and non-resonance continuum breakup couplings produce fusion suppression at all the energies considered. A. Gómez Camacho from CONACYT, México, J. Lubian from CNPq, FAPERJ, Pronex, Brazil. S.G.Z was partly supported by the NSF of China (11120101005, 11275248, 11525524, 11621131001, 11647601, 11711540016), 973 Program of China (2013CB834400) and the Key Research Program of Frontier Sciences of CAS. H.Q.Z. from NSF China (11375266)

  9. Structural instability of atmospheric flows under perturbations of the mass balance and effect in transport calculations

    International Nuclear Information System (INIS)

    Núñez, M A; Mendoza, R

    2015-01-01

    Several methods to estimate the velocity field of atmospheric flows, have been proposed to the date for applications such as emergency response systems, transport calculations and for budget studies of all kinds. These applications require a wind field that satisfies the conservation of mass but, in general, estimated wind fields do not satisfy exactly the continuity equation. An approach to reduce the effect of using a divergent wind field as input in the transport-diffusion equations, was proposed in the literature. In this work, a linear local analysis of a wind field, is used to show analytically that the perturbation of a large-scale nondivergent flow can yield a divergent flow with a substantially different structure. The effects of these structural changes in transport calculations are illustrated by means of analytic solutions of the transport equation

  10. Gas electron multiplier (GEM) foil test, repair and effective gain calculation

    Science.gov (United States)

    Tahir, Muhammad; Zubair, Muhammad; Khan, Tufail A.; Khan, Ashfaq; Malook, Asad

    2018-06-01

    The focus of my research is based on the gas electron multiplier (GEM) foil test, repairing and effective gain calculation of GEM detector. During my research work define procedure of GEM foil testing short-circuit, detection short-circuits in the foil. Study different ways to remove the short circuits in the foils. Set and define the GEM foil testing procedures in the open air, and with nitrogen gas. Measure the leakage current of the foil and applying different voltages with specified step size. Define the Quality Control (QC) tests and different components of GEM detectors before assembly. Calculate the effective gain of GEM detectors using 109Cd and 55Fe radioactive source.

  11. Taming the Goldstone contributions to the effective potential

    Energy Technology Data Exchange (ETDEWEB)

    Martin, Stephen P.

    2014-07-01

    The standard perturbative effective potential suffers from two related problems of principle involving the field-dependent Goldstone boson squared mass, G. First, in general G can be negative, and it actually is negative in the Standard Model; this leads to imaginary contributions to the effective potential that are not associated with a physical instability, and therefore spurious. Second, in the limit that G approaches zero, the effective potential minimization condition is logarithmically divergent already at two-loop order, and has increasingly severe power-law singularities at higher loop orders. I resolve both issues by resumming the Goldstone boson contributions to the effective potential. For the resulting resummed effective potential, the minimum value and the minimization condition that gives the vacuum expectation value are obtained in forms that do not involve G at all.

  12. Effective nucleus-nucleus potentials derived from the generator coordinate method

    Energy Technology Data Exchange (ETDEWEB)

    Friedrich, H; Canto, L F [Oxford Univ. (UK). Dept. of Theoretical Physics

    1977-11-07

    The equivalence of the generator coordinate method (GCM) and the resonating group method (RGM) and the formal equivalence of the RGM and the orthogonality condition model (OCM) lead to a relation connecting the effective nucleus-nucleus potentials of the OCM with matrix elements of the GCM. This relation may be used to derive effective nucleus-nucleus potentials directly from GCM matrix elements without explicit reference to the potentials of the RGM. In a first application local and l-independent effective potentials are derived from diagonal GCM matrix elements which represent the energy surfaces of a two-centre shell model. Using these potentials the OCM can reproduce the results of a full RGM calculation very well for the elastic scattering of two ..cap alpha..-particles and fairly well for elastic /sup 16/O-/sup 16/O scattering.

  13. The clearance potential index and hazard factors of CANDU fuel bundle and a comparison of experimental-calculated inventories

    International Nuclear Information System (INIS)

    Pavelescu, Alexandru Octavian; Cepraga, Dan Gabriel

    2007-01-01

    In the field of radioactive waste management, the radiotoxicity can be characterized by two different approaches: 1) IAEA, 2004 RS-G-1.7 clearance concept and 2) US, 10CFR20 radioactivity concentration guides in terms of ingestion / inhalation hazard expressed in m 3 of water/air. A comparison between the two existing safety concepts was made in the paper. The modeled case was a CANDU natural uranium, 37 elements fuel bundle with a reference burnup of 685 GJ/kgU (7928.24 MWd/tU). The radiotoxicity of the light nuclide inventories, actinide, and fission-products was calculated in the paper. The calculation was made using the ORIGEN-S from ORIGEN4.4a in conjunction with the activation-burnup library and an updated decay data library with clearance levels data in ORIGEN format produced by WIMS-AECL/SCALENEA-1 code system. Both the radioactivity concentration expressed in Curie and Becquerel, and the clearance index and ingestion / inhalation hazard were calculated for the radionuclides contained in 1 kg of irradiated fuel element at shutdown and for 1, 50, 1500 years cooling time. This study required a complex activity that consisted of various phases such us: the acquisition, setting up, validation and application of procedures, codes and libraries. For the validation phase of the study, the objective was to compare the measured inventories of selected actinide and fission products radionuclides in an element from a Pickering CANDU reactor with inventories predicted using a recent version of the ORIGEN-ARP from SCALE 5 coupled with the time dependent cross sections library, CANDU 28.lib, produced by the sequence SAS2H of SCALE 4.4a. In this way, the procedures, codes and libraries for the characterization of radioactive material in terms of radioactive inventories, clearance, and biological hazard factors are being qualified and validated, in support for the safety management of the radioactive wastes

  14. First-principles calculations of vacancy effects on structural and electronic properties of TiCx and TiNx

    International Nuclear Information System (INIS)

    Dridi, Z.; Bouhafs, B.; Ruterana, P.; Aourag, H.

    2002-01-01

    First-principles calculations have been used to study the effect of vacancies on the structural and electronic properties in substoichiometric TiC x and TiN x . The effect of vacancies on equilibrium volumes, bulk moduli, electronic band structures and density of states of the substoichiometric phases was studied using a full-potential linear augmented plane-wave method. A model structure of eight-atom supercells with ordered vacancies within the carbon and nitrogen sublattices is used. We find that the lattice parameters of the studied stoichiometries in both TiC x and TiN x are smaller than that of ideal stoichiometric TiC and TiN. Our results for the variation of the lattice parameters and the bulk moduli for TiC x are found to be in good agreement with experiment. The variation of the energy gaps with the atomic concentration ratio shows that these compounds present the same trends. Results for TiC x are compared to a recent full-potential calculation with relaxed 16-atom supercells

  15. On the calculation of finite-temperature effects in field theories

    International Nuclear Information System (INIS)

    Brandt, F.T.; Frenkel, J.; Taylor, J.C.

    1991-03-01

    We discuss an alternative method for computing finite-temperature effects in field theories, within the framework of the imaginary-time formalism. Our approach allows for a systematic calculation of the high temperature expansion in terms of Riemann Zeta functions. The imaginary-time result is analytically continued to the complex plane. We are able to obtain the real-time limit of the real and the imaginary parts of the Green functions. (author)

  16. Analytical calculation of spin tunneling effect in single molecule magnet Fe8 with considering quadrupole excitation

    OpenAIRE

    Y Yousefi; H Fakhari; K Muminov; M R Benam

    2018-01-01

    Spin tunneling effect in Single Molecule Magnet Fe8 is studied by instanton calculation technique using SU(3) generalized spin coherent state in real parameter as a trial function. For this SMM, tunnel splitting arises due to the presence of a Berry like phase in action, which causes interference between tunneling trajectories (instantons). For this SMM, it is established that the use of quadrupole excitation (g dependence) changes not only the location of the quenching points, but also the n...

  17. Reassessment of calculation of effective dose equivalent for the CRCN-CO Environmental Radiological Monitoring Program

    International Nuclear Information System (INIS)

    Carneiro, L.B.; Dourado, M.A.; Barbosa, R.C.

    2017-01-01

    To reassess the calculations of the effective dose equivalent to obtain data of dosimetry and the accomplishment of the analysis comparing the data of several techniques that record doses of radiation originating from the cosmogenic and terrestrial contributions that make up the so-called background radiation. the basic information to be obtained is the contribution of the difference between the terrestrial dose equivalents, even the lowest concentration of primordial radionuclides, and that of the dose equivalent, deduced from TLD readings. (author)

  18. Reassessment of calculation of effective dose equivalent for the CRCN-CO Environmental Radiological Monitoring Program

    Energy Technology Data Exchange (ETDEWEB)

    Carneiro, L.B.; Dourado, M.A.; Barbosa, R.C., E-mail: research.photonics@gmail.com [Centro Regional de Ciências Nucleares do Centro-Oeste (CRCN-CO/CNEN-GO), Abadia de Goiás, GO (Brazil)

    2017-07-01

    To reassess the calculations of the effective dose equivalent to obtain data of dosimetry and the accomplishment of the analysis comparing the data of several techniques that record doses of radiation originating from the cosmogenic and terrestrial contributions that make up the so-called background radiation. the basic information to be obtained is the contribution of the difference between the terrestrial dose equivalents, even the lowest concentration of primordial radionuclides, and that of the dose equivalent, deduced from TLD readings. (author)

  19. Comparison of the potentials used for the calculation of the resonant coherent electron capture and loss cross sections

    International Nuclear Information System (INIS)

    Pauly, N.; Dubus, A.; Roesler, M.

    2003-01-01

    For incident protons with velocities around 1 a.u., electron capture and loss processes are known to play an important role. In particular, electron emission as well as electronic stopping power are strongly influenced by the charge changing processes. Several different electron capture and loss processes have been identified [Solid State Phys. 43 (1990) 229], i.e. Auger valence band processes, shell processes and resonant coherent processes. In the latter, the incident projectile undergoes a periodic excitation due to the periodic crystalline potential so that an electron can be lost or captured. In the literature, several different choices have been made for the crystalline potential. It is precisely the aim of the present work to review and compare the various potentials used in the literature and to show the influence of this choice on the resonant coherent electron capture and loss cross sections

  20. The electronic states calculated using the sinusoidal potential for Cd1-xZnxS quantum dot superlattices

    International Nuclear Information System (INIS)

    Sakly, A.; Safta, N.; Mejri, H.; Lamine, A. Ben

    2011-01-01

    Research highlights: → This paper is dedicated to structures based on Cd 1-x Zn x S. - Abstract: The present work reports on a theoretical investigation of superlattices based on Cd 1-x Zn x S quantum dots embedded in an insulating material. The system to model is assumed to be a series of flattened cylindrical quantum dots with a finite barrier at the boundary and is studied using a sinusoidal potential. The electronic states of both Γ 1 - (ground) and Γ 2 - (first excited) minibands have been computed as a function of inter-quantum dot separation and Zn composition. An analysis of the results shows that the widths of Γ 1 - and Γ 2 - minibands decrease as the superlattice period and Zn content increase separately. Moreover, the sinusoidal shape of the confining potential accounts for the coupling between quantum dots quantitatively less than the Kronig-Penney potential model.

  1. Deterministic calculation of the effective delayed neutron fraction without using the adjoint neutron flux - 299

    International Nuclear Information System (INIS)

    Talamo, A.; Gohar, Y.; Aliberti, G.; Zhong, Z.; Bournos, V.; Fokov, Y.; Kiyavitskaya, H.; Routkovskaya, C.; Serafimovich, I.

    2010-01-01

    In 1997, Bretscher calculated the effective delayed neutron fraction by the k-ratio method. The Bretscher's approach is based on calculating the multiplication factor of a nuclear reactor core with and without the contribution of delayed neutrons. The multiplication factor set by the delayed neutrons (the delayed multiplication factor) is obtained as the difference between the total and the prompt multiplication factors. Bretscher evaluated the effective delayed neutron fraction as the ratio between the delayed and total multiplication factors (therefore the method is often referred to as k-ratio method). In the present work, the k-ratio method is applied by deterministic nuclear codes. The ENDF/B nuclear data library of the fuel isotopes ( 238 U and 238 U) have been processed by the NJOY code with and without the delayed neutron data to prepare multigroup WIMSD nuclear data libraries for the DRAGON code. The DRAGON code has been used for preparing the PARTISN macroscopic cross sections. This calculation methodology has been applied to the YALINA-Thermal assembly of Belarus. The assembly has been modeled and analyzed using PARTISN code with 69 energy groups and 60 different material zones. The deterministic and Monte Carlo results for the effective delayed neutron fraction obtained by the k-ratio method agree very well. The results also agree with the values obtained by using the adjoint flux. (authors)

  2. Spatial Resolution Effect on Forest Road Gradient Calculation and Erosion Modelling

    Science.gov (United States)

    Cao, L.; Elliot, W.

    2017-12-01

    Road erosion is one of the main sediment sources in a forest watershed and should be properly evaluated. With the help of GIS technology, road topography can be determined and soil loss can be predicted at a watershed scale. As a vector geographical feature, the road gradient should be calculated following road direction rather than hillslope direction. This calculation might be difficult with a coarse (30-m) DEM which only provides the underlying topography information. This study was designed to explore the effect of road segmentation and DEM resolution on the road gradient calculation and erosion prediction at a watershed scale. The Water Erosion Prediction Project (WEPP) model was run on road segments of 9 lengths ranging from 40m to 200m. Road gradient was calculated from three DEM data sets: 1m LiDAR, and 10m and 30m USGS DEMs. The 1m LiDAR DEM calculated gradients were very close to the field observed road gradients, so we assumed the 1m LiDAR DEM predicted the true road gradient. The results revealed that longer road segments skipped detail topographical undulations and resulted in lower road gradients. Coarser DEMs computed steeper road gradients as larger grid cells covered more adjacent areas outside road resulting in larger elevation differences. Field surveyed results also revealed that coarser DEM might result in more gradient deviation in a curved road segment when it passes through a convex or concave slope. As road segment length increased, the gradient difference between three DEMs was reduced. There were no significant differences between road gradients of different segment lengths and DEM resolution when segments were longer than 100m. For long segments, the 10m DEM calculated road gradient was similar to the 1m LiDAR gradient. When evaluating the effects of road segment length, the predicted erosion rate decreased with increasing length when road gradient was less than 3%. In cases where the road gradients exceed 3% and rill erosion dominates

  3. Effective potential for heavy quark antiquark bound system

    Energy Technology Data Exchange (ETDEWEB)

    Barik, B K; Deo, B B

    1985-12-01

    A heavy quark antiquark potential is suggested connecting asymptotic freedom and quark confinement in a unified way. The ..cap alpha../sub g/(q/sup 2/) calculated using Borel summation technique with three loop agrees with the two loop ..beta..-function up to g/sup 2//4..pi.. -- 1.1 but changes appreciably after g/sup 2//4..pi.. = 1.5. The potential so derived satisfactorily explains the c overlined c and b overlined b spectrum. 13 refs., 4 figures, 3 tables.

  4. Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods

    Czech Academy of Sciences Publication Activity Database

    Heimdal, J.; Kaukonen, M.; Srnec, Martin; Rulíšek, Lubomír; Ryde, U.

    2011-01-01

    Roč. 12, č. 17 (2011), s. 3337-3347 ISSN 1439-4235 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : acidity constants * enzymes * free-energy * perturbation * molecular modelling * reduction potentials Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.412, year: 2011

  5. Generalisation of the method of images for the calculation of inviscid potential flow past several arbitrarily moving parallel circular cylinders

    Czech Academy of Sciences Publication Activity Database

    Kharlamov, Alexander A.; Filip, Petr

    2012-01-01

    Roč. 77, č. 1 (2012), s. 77-85 ISSN 0022-0833 Institutional research plan: CEZ:AV0Z20600510 Keywords : circular cylinders * cylinder between two walls * generalised method of images * ideal fluid * potential flow Subject RIV: BK - Fluid Dynamics Impact factor: 1.075, year: 2012

  6. Monte Carlo Calculated Effective Dose to Teenage Girls from Computed Tomography Examinations

    International Nuclear Information System (INIS)

    Caon, M.; Bibbo, G.; Pattison, J.

    2000-01-01

    Effective doses from CT to paediatric patients are not common in the literature. This article reports some effective doses to teenage girls from CT examinations. The voxel computational model ADELAIDE, representative of a 14-year-old girl, was scaled in size by ±5% to represent also 11-12-year-old and 16-year-old girls. The EGS4 Monte Carlo code was used to calculate the effective dose from chest, abdomen and whole torso CT examinations to the three version of ADELAIDE using a 120 kV spectrum. For the whole torso CT examination, in order of increasing model size, the effective doses were 9.0, 8.2 and 7.8 mSv per 100 mA.s. Data are presented that allow the estimation of effective dose from CT examinations of the torso for girls between the ages of 11 and 16. (author)

  7. Calculation of longitudinal and transverse wake-field effects in dielectric structures

    International Nuclear Information System (INIS)

    Gai, W.

    1989-01-01

    The electro-magnetic radiation of a charged particle passing through a dielectric structure has many applications to accelerator physics. Recently a new acceleration scheme, called the dielectric wake field accelerator, has been proposed. It also can be used as a pick up system for a storage ring because of its slow wave characteristics. In order to study these effects in detail, in this paper we will calculate the wake field effects produced in a dielectric structure by a charged particle. 8 refs., 2 figs

  8. The inclusion of shadowing effect in the reaction-rates calculation

    International Nuclear Information System (INIS)

    Monteiro, M.A.M.

    1990-03-01

    A method for the Resonance Integral calculation in the fuel and moderator regions is presented including the Shadowing effect. This effect appears due to the presence of several fuel rods in a infinite moderator region. The method is based on the approximations to the J (ζ, β) function and theirs partial derivatives in relation to β. The dependence of the Resonance Integral in the J (ζ, β) comes from the rational approximation to the neutron escape probability. The final results are obtained in a very simple and fast way, and show the good accuracy of the method. (author)

  9. The effects of filament magnetization in superconducting magnets as calculated by POISSON

    International Nuclear Information System (INIS)

    Caspi, S.; Gilbert, W.S.; Helm, M.; Laslett, L.J.

    1986-09-01

    Magnetization of superconducting material can be introduced into POISSON through a field dependent permeability table (in the same way that iron characteristics are introduced). This can be done by representing measured magnetization data of the increasing and decreasing field by two independent B-γ curves (γ = 1/μ). Magnetization curves of this type were incorporated into the current regions of the program POISSON and their effect on the field coefficients observed. We have used this technique to calculate the effect of magnetization on the multipole coefficients of a SSC superconducting dipole magnet and to compare these coefficients with measured values

  10. MatchingTools: A Python library for symbolic effective field theory calculations

    Science.gov (United States)

    Criado, Juan C.

    2018-06-01

    MatchingTools is a Python library for doing symbolic calculations in effective field theory. It provides the tools to construct general models by defining their field content and their interaction Lagrangian. Once a model is given, the heavy particles can be integrated out at the tree level to obtain an effective Lagrangian in which only the light particles appear. After integration, some of the terms of the resulting Lagrangian might not be independent. MatchingTools contains functions for transforming these terms to rewrite them in terms of any chosen set of operators.

  11. Spin-orbit interaction effects in zincblende semiconductors: Ab initio pseudopotential calculations

    International Nuclear Information System (INIS)

    Li, Ming-Fu; Surh, M.P.; Louie, S.G.

    1988-06-01

    Ab initio band structure calculations have been performed for the spin-orbit interaction effects at the top of the valence bands for GaAs and InSb. Relativistic, norm-conserving pseudopotentials are used with no correction made for the gaps from the local density approximation. The spin-orbit splitting at Γ and linear terms in the /rvec char/k dependence of the splitting are found to be in excellent agreement with existing experiments and previous theoretical results. The effective mass and the cubic splitting terms are also examined. 6 refs., 1 fig., 2 tabs

  12. Establishment of calculated panel reactive antibody and its potential benefits in improving the kidney allocation strategy in Taiwan

    Directory of Open Access Journals (Sweden)

    Ssu-Wen Shen

    2017-12-01

    Full Text Available Background/Purpose: Renal transplant candidates who are highly sensitized to human leukocyte antigens (HLAs tend to wait longer to find a matched donor and have poor outcomes. Most organ-sharing programs prioritize highly sensitized patients in the allocation scoring system. The HLA sensitization status is traditionally evaluated by the panel-reactive antibody (PRA assay. However, this assay is method dependent and does not consider the ethnic differences in HLA frequencies. A calculated PRA (cPRA, based on a population's HLA frequency and patients' unacceptable antigens (UAs, correctly estimates the percentage of donors suitable for candidates. The Taiwan Organ Registry and Sharing Center does not prioritize sensitized patients. We propose that the incorporation of the cPRA and UAs into the renal allocation program will improve the local kidney allocation policy. Methods: We established a cPRA calculator using 6146 Taiwanese HLA-A, -B, -C, -DR, and -DQ phenotypes. We performed simulated allocation based on the concept of acceptable mismatch for 76 candidates with cPRA values exceeding 80%. Results: We analyzed 138 waitlisted renal transplant candidates at our hospital, and we determined that the concordance rate of the cPRA and PRA for highly sensitized (%PRA > 80% candidates was 92.5%, which decreased to 20% for those with %PRA < 80%. We matched 76 highly sensitized patients based on acceptable mismatch with the HLA phenotypes of 93 cadaver donors. Forty-six patients (61% found at least one suitable donor. Conclusion: The application of the cPRA and acceptable mismatch can benefit highly sensitized patients and reduce positive lymphocyte cytotoxicity crossmatch. Keywords: Kidney transplantation, Human leukocyte antigen, CPRA

  13. A Comparison between Effective Cross Section Calculations using the Intermediate Resonance Approximation and More Exact Methods

    Energy Technology Data Exchange (ETDEWEB)

    Haeggblom, H

    1969-02-15

    In order to investigate some aspects of the 'Intermediate Resonance Approximation' developed by Goldstein and Cohen, comparative calculations have been made using this method together with more accurate methods. The latter are as follows: a) For homogeneous materials the slowing down equation is solved in the fundamental mode approximation with the computer programme SPENG. All cross sections are given point by point. Because the spectrum can be calculated for at most 2000 energy points, the energy regions where the resonances are accurately described are limited. Isolated resonances in the region 100 to 240 eV are studied for {sup 238}U/Fe and {sup 238}U/Fe/Na mixtures. In the regions 161 to 251 eV and 701 to 1000 eV, mixtures of {sup 238}U and Na are investigated. {sup 239}Pu/Na and {sup 239}Pu/{sup 238}U/Na mixtures are studied in the region 161 to 251 eV. b) For heterogeneous compositions in slab geometry the integral transport equation is solved using the FLIS programme in 22 energy groups. Thus, only one resonance can be considered in each calculation. Two resonances are considered, namely those belonging to {sup 238}U at 190 and 937 eV. The compositions are lattices of {sup 238}U and Fe plates. The computer programme DORIX is used for the calculations using the Intermediate Resonance Approximation. Calculations of reaction rates and effective cross sections are made at 0, 300 and 1100 deg K for homogeneous media and at 300 deg K for heterogeneous media. The results are compared to those obtained by using the programmes SPENG and FLIS and using the narrow resonance approximation.

  14. Calculation of the biological effect of fractionated radiotherapy: the importance of radiation-induced apoptosis

    International Nuclear Information System (INIS)

    Olsen, D.R.

    1995-01-01

    The total effect (TE) has been calculated for two different fractionation formalisms: the consecutive and repetitive fractionation mechanism, using a modified linear quadratic (LQ) model which includes the effect of apoptosis. For a given total dose, an increase in TE is seen when increasing the dose per fraction as well as the apoptotic fraction (F a ). Also, the TE increases with increasing α/β ratio (of the modified LQ model). The ratio of TE for tumour tissue and TE for late reacting tissue is calculated assuming the absence of apoptosis in late reacting tissue and a common value of α/β (of the modified LQ model). The biological effect ratio (BR) is higher for a large F a and low doses per fraction, than for large doses per fraction and a small F a . Assuming a consecutive fractionation mechanism, the TE formalism is unable to predict a log cell kill of more than 3 for β values of 0.010-0.028. It is less dependent on dose per fraction and F a than the repetitive fractionation mechanism. The biological effect ratio is only slightly higher than 1, and is less influenced by F a , dose per fraction and α/β ratio. A repetitive fractionation mechanism is also consistent with the preliminary results of published fractionation experiments. The calculations indicate that designing fractionation regimes for optimization of biological effect is a process where the role of apoptotic cell inactivation must be maximized, and where the influence of mitotic cell inactivation may be of less importance. (author)

  15. The effect of CT urography in the diagnosis of non-calculous urinary obstruction diseases

    International Nuclear Information System (INIS)

    Zhang Zhuiyang; Shen Yuanliang; Li Xin; Cao Rongmei; Xu Xiqi; Dong Jian; Hua Dongying

    2004-01-01

    Objective: To evaluate the diagnostic effect of CT urography (CTU) in patients with non-calculous obstructive diseases of urinary tract. Methods: Forty cases with non-calculous urinary obstruction underwent helical CT during nephrographic and excretory phases. Three dimensional CTU was obtained with the reconstruction of excretory phase axial images through the workstation. Results: 24 of 40 cases with benign obstruction had a slight or severe urinary dilation. Among them,18 congenital urinary malformations showed specific findings. Four ureteric inflammations revealed a gradual taper of the lumen just like a beak, and another two prostatic hypertrophy appeared oval impression upon the middle of the posterior bladder. Six intrinsic and 10 extrinsic tumors were seen irregular filling defects of the urinary tracts as well as soft tissue mass surrounding the obstructive site, accompanied by the middle urinary dilation in 12 cases and severe in four. Meanwhile, bilateral ureterohydronephroses were also found in four extrinsic tumors. In six patients with unilateral nonfunctioning urinary tracts, CTU could be imaged with minimum intensity projection (MinIP) and then be merged with contralateral maximum intensity projection (MaxIP). Conclusion: CTU is an effective modality in the evaluation of non-calculous urinary obstruction diseases. (authors)

  16. Review and comparison of effective delayed neutron fraction calculation methods with Monte Carlo codes

    International Nuclear Information System (INIS)

    Bécares, V.; Pérez-Martín, S.; Vázquez-Antolín, M.; Villamarín, D.; Martín-Fuertes, F.; González-Romero, E.M.; Merino, I.

    2014-01-01

    Highlights: • Review of several Monte Carlo effective delayed neutron fraction calculation methods. • These methods have been implemented with the Monte Carlo code MCNPX. • They have been benchmarked against against some critical and subcritical systems. • Several nuclear data libraries have been used. - Abstract: The calculation of the effective delayed neutron fraction, β eff , with Monte Carlo codes is a complex task due to the requirement of properly considering the adjoint weighting of delayed neutrons. Nevertheless, several techniques have been proposed to circumvent this difficulty and obtain accurate Monte Carlo results for β eff without the need of explicitly determining the adjoint flux. In this paper, we make a review of some of these techniques; namely we have analyzed two variants of what we call the k-eigenvalue technique and other techniques based on different interpretations of the physical meaning of the adjoint weighting. To test the validity of all these techniques we have implemented them with the MCNPX code and we have benchmarked them against a range of critical and subcritical systems for which either experimental or deterministic values of β eff are available. Furthermore, several nuclear data libraries have been used in order to assess the impact of the uncertainty in nuclear data in the calculated value of β eff

  17. Analytical calculation of geometric and chromatic aberrations in a bi-potential electrostatic and bell-shaped magnetic combined lens

    International Nuclear Information System (INIS)

    Ximen Jiye; Liu Zhixiong

    2000-01-01

    In the present paper, Gaussian optical property in the bi-potential electrostatic and the bell-shaped magnetic combined lens - a new theoretical model first proposed in electron optics - has been thoroughly studied. Meanwhile, based on electron optical canonical aberration theory, analytical formulas of third-order geometrical and first-order chromatic aberration coefficients and their computational results have first been derived for this bi-potential electrostatic and bell-shaped magnetic combined lens. It is to emphasized that this theoretical study can be used to estimate third-order geometric and first-order chromatic aberrations and to provide a theoretical criterion for numerical computation in a rotationally symmetric electromagnetic lens

  18. Calculation of viscous effects on transonic flow for oscillating airfoils and comparisons with experiment

    Science.gov (United States)

    Howlett, James T.; Bland, Samuel R.

    1987-01-01

    A method is described for calculating unsteady transonic flow with viscous interaction by coupling a steady integral boundary-layer code with an unsteady, transonic, inviscid small-disturbance computer code in a quasi-steady fashion. Explicit coupling of the equations together with viscous -inviscid iterations at each time step yield converged solutions with computer times about double those required to obtain inviscid solutions. The accuracy and range of applicability of the method are investigated by applying it to four AGARD standard airfoils. The first-harmonic components of both the unsteady pressure distributions and the lift and moment coefficients have been calculated. Comparisons with inviscid calcualtions and experimental data are presented. The results demonstrate that accurate solutions for transonic flows with viscous effects can be obtained for flows involving moderate-strength shock waves.

  19. The effective atomic numbers of some biomolecules calculated by two methods: A comparative study

    Energy Technology Data Exchange (ETDEWEB)

    Manohara, S. R.; Hanagodimath, S. M.; Gerward, L. [Department of Physics, Gulbarga University, Gulbarga, Karnataka 585 106 (India); Department of Physics, Technical University of Denmark, Lyngby DK-2800 (Denmark)

    2009-01-15

    The effective atomic numbers Z{sub eff} of some fatty acids and amino acids have been calculated by two numerical methods, a direct method and an interpolation method, in the energy range of 1 keV-20 MeV. The notion of Z{sub eff} is given a new meaning by using a modern database of photon interaction cross sections (WinXCom). The results of the two methods are compared and discussed. It is shown that for all biomolecules the direct method gives larger values of Z{sub eff} than the interpolation method, in particular at low energies (1-100 keV) At medium energies (0.1-5 MeV), Z{sub eff} for both methods is about constant and equal to the mean atomic number of the material. Wherever possible, the calculated values of Z{sub eff} are compared with experimental data.

  20. The effective atomic numbers of some biomolecules calculated by two methods: A comparative study

    International Nuclear Information System (INIS)

    Manohara, S. R.; Hanagodimath, S. M.; Gerward, L.

    2009-01-01

    The effective atomic numbers Z eff of some fatty acids and amino acids have been calculated by two numerical methods, a direct method and an interpolation method, in the energy range of 1 keV-20 MeV. The notion of Z eff is given a new meaning by using a modern database of photon interaction cross sections (WinXCom). The results of the two methods are compared and discussed. It is shown that for all biomolecules the direct method gives larger values of Z eff than the interpolation method, in particular at low energies (1-100 keV) At medium energies (0.1-5 MeV), Z eff for both methods is about constant and equal to the mean atomic number of the material. Wherever possible, the calculated values of Z eff are compared with experimental data.

  1. Effect of the improvement of the HITRAN database on the radiative transfer calculation

    International Nuclear Information System (INIS)

    Feng Xuan; Zhao Fengsheng; Gao Wenhua

    2007-01-01

    The line parameters of the HITRAN 2004 have been updated, as compared with the older editions (the 2000 edition and the 1996 edition). In order to know the effect of the modifications on radiative transfer calculation with high spectral resolution, comparison in optical depth and radiance spectrum have been given between different editions. Four infrared spectral regions are selected, and they cover the three bands of atmospheric infrared sounder (AIRS) and one of geosynchronous imaging fourier transform spectrometer (GIFTS). The comparison has shown that the relative difference between HITRAN 2000 and 2004 and that between HITRAN 1996 and 2004 is decreasing. But the maximal discrepancy between the latest two editions in some spectral intervals is over 1%. It is important to estimate the error of calculation with the line parameters correctly or one has to use the new edition of HITRAN

  2. Consistent calculation of the screening and exchange effects in allowed β- transitions

    Science.gov (United States)

    Mougeot, X.; Bisch, C.

    2014-07-01

    The atomic exchange effect has previously been demonstrated to have a great influence at low energy on the Pu241 β- transition. The screening effect has been given as a possible explanation for a remaining discrepancy. Improved calculations have been made to consistently evaluate these two atomic effects, compared here to the recent high-precision measurements of Pu241 and Ni63 β spectra. In this paper a screening correction has been defined to account for the spatial extension of the electron wave functions. Excellent overall agreement of about 1% from 500 eV to the end-point energy has been obtained for both β spectra, which demonstrates that a rather simple β decay model for allowed transitions, including atomic effects within an independent-particle model, is sufficient to describe well the current most precise measurements.

  3. Finite element method calculations of GMI in thin films and sandwiched structures: Size and edge effects

    International Nuclear Information System (INIS)

    Garcia-Arribas, A.; Barandiaran, J.M.; Cos, D. de

    2008-01-01

    The impedance values of magnetic thin films and magnetic/conductor/magnetic sandwiched structures with different widths are computed using the finite element method (FEM). The giant magneto-impedance (GMI) is calculated from the difference of the impedance values obtained with high and low permeability of the magnetic material. The results depend considerably on the width of the sample, demonstrating that edge effects are decisive for the GMI performance. It is shown that, besides the usual skin effect that is responsible for GMI, an 'unexpected' increase of the current density takes place at the lateral edge of the sample. In magnetic thin films this effect is dominant when the permeability is low. In the trilayers, it is combined with the lack of shielding of the central conductor at the edge. The resulting effects on GMI are shown to be large for both kinds of samples. The conclusions of this study are of great importance for the successful design of miniaturized GMI devices

  4. A quantum chemical calculation of the potential energy surface in the formation of HOSO 2 from OH + SO 2

    Science.gov (United States)

    Sitha, Sanyasi; Jewell, Linda L.; Piketh, Stuart J.; Fourie, Gerhard

    2011-01-01

    The formation of HOSO 2 from OH and SO 2 has been thoroughly investigated using several different methods (MP2=Full, MP2=FC, B3LYP, HF and composite G∗ methods) and basis sets (6-31G(d,p), 6-31++G(d,p), 6-31++G(2d,2p), 6-31++G(2df,2p) and aug-cc-pVnZ). We have found two different possible transition state structures, one of which is a true transition state since it has a higher energy than the reactants and products (MP2=Full, MP2=FC and HF), while the other is not a true transition state since it has an energy which lies between that of the reactants and products (B3LYP and B3LYP based methods). The transition state structure (from MP2) has a twist angle of the OH fragment relative to the SO bond of the SO 2 fragment of -50.0°, whereas this angle is 26.7° in the product molecule. Examination of the displacement vectors confirms that this is a true transition state structure. The MP2=Full method with a larger basis set (MP2=Full/6-31++G(2df,2p)) predicts the enthalpy of reaction to be -112.8 kJ mol -1 which is close to the experimental value of -113.3 ± 6 kJ mol -1, and predicts a rather high barrier of 20.0 kJ mol -1. When the TS structure obtained by the MP2 method is used as the input for calculating the energetics using the QCISD/6-31++G(2df,2p) method, a barrier of 4.1 kJ mol -1 is obtained (ZPE corrected). The rate constant calculated from this barrier is 1.3 × 10 -13 cm 3 molecule -1 s -1. We conclude that while the MP2 methods correctly predict the TS from a structural point of view, higher level energy corrections are needed for estimation of exact barrier height.

  5. Use of Monte Carlo simulation software for calculating effective dose in cone beam computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Gomes B, W. O., E-mail: wilsonottobatista@gmail.com [Instituto Federal da Bahia, Rua Emidio dos Santos s/n, Barbalho 40301-015, Salvador de Bahia (Brazil)

    2016-10-15

    This study aimed to develop a geometry of irradiation applicable to the software PCXMC and the consequent calculation of effective dose in applications of the Computed Tomography Cone Beam (CBCT). We evaluated two different CBCT equipment s for dental applications: Care stream Cs 9000 3-dimensional tomograph; i-CAT and GENDEX GXCB-500. Initially characterize each protocol measuring the surface kerma input and the product kerma air-area, P{sub KA}, with solid state detectors RADCAL and PTW transmission chamber. Then we introduce the technical parameters of each preset protocols and geometric conditions in the PCXMC software to obtain the values of effective dose. The calculated effective dose is within the range of 9.0 to 15.7 μSv for 3-dimensional computer 9000 Cs; within the range 44.5 to 89 μSv for GXCB-500 equipment and in the range of 62-111 μSv for equipment Classical i-CAT. These values were compared with results obtained dosimetry using TLD implanted in anthropomorphic phantom and are considered consistent. Os effective dose results are very sensitive to the geometry of radiation (beam position in mathematical phantom). This factor translates to a factor of fragility software usage. But it is very useful to get quick answers to regarding process optimization tool conclusions protocols. We conclude that use software PCXMC Monte Carlo simulation is useful assessment protocols for CBCT tests in dental applications. (Author)

  6. Accounting for time-dependent effects in biofuel life cycle greenhouse gas emissions calculations.

    Science.gov (United States)

    Kendall, Alissa; Chang, Brenda; Sharpe, Benjamin

    2009-09-15

    This paper proposes a time correction factor (TCF) to properly account for the timing of land use change-derived greenhouse gas emissions in the biofuels life cycle. Land use change emissions occur at the outset of biofuel feedstock production, and are typically amortized over an assumed time horizon to assign the burdens of land use change to multiple generations of feedstock crops. Greenhouse gas intensity calculations amortize emissions by dividing them equally over a time horizon, overlooking the fact that the effect of a greenhouse gas increases with the time it remains in the atmosphere. The TCF is calculated based on the relative climate change effect of an emission occurring at the outset of biofuel feedstock cultivation versus one amortized over a time horizon. For time horizons between 10 and 50 years, the TCF varies between 1.7 and 1.8 for carbon dioxide emissions, indicating that the actual climate change effect of an emission is 70-80% higher than the effect of its amortized values. The TCF has broad relevance for correcting the treatment of emissions timing in other life cycle assessment applications, such as emissions from capital investments for production systems or manufacturing emissions for renewable energy technologies.

  7. Effects of boundary conditions on thermomechanical calculations: Spent fuel test - climax

    International Nuclear Information System (INIS)

    Butkovich, T.R.

    1982-10-01

    The effects of varying certain boundary conditions on the results of finite-element calculations were studied in relation to the Spent Fuel Test - Climax. The study employed a thermomechanical model with the ADINA structural analysis. Nodal temperature histories were generated with the compatible ADINAT heat flow codes. The boundary conditions studied included: (1) The effect of boundary loading on three progressively larger meshes. (2) Plane strain vs plane stress conditions. (3) The effect of isothermal boundaries on a small mesh and on a significantly larger mesh. The results showed that different mesh sizes had an insignificant effect on isothermal boundaries up to 5 y, while on the smallest and largest mesh, the maximum temperature difference in the mesh was 0 C. In the corresponding ADINA calculation, these different mesh sizes produce insignificant changes in the stress field and displacements in the region of interest near the heat sources and excavations. On the other hand, plane stress produces horizontal and vertical stress differences approx. 9% higher than does plane strain

  8. The correlation of cathodic peak potentials of vitamin K(3) derivatives and their calculated electron affinities. The role of hydrogen bonding and conformational changes.

    Science.gov (United States)

    Nasiri, Hamid Reza; Panisch, Robin; Madej, M Gregor; Bats, Jan W; Lancaster, C Roy D; Schwalbe, Harald

    2009-06-01

    2-methyl-1,4-naphtoquinone 1 (vitamin K(3), menadione) derivatives with different substituents at the 3-position were synthesized to tune their electrochemical properties. The thermodynamic midpoint potential (E(1/2)) of the naphthoquinone derivatives yielding a semi radical naphthoquinone anion were measured by cyclic voltammetry in the aprotic solvent dimethoxyethane (DME). Using quantum chemical methods, a clear correlation was found between the thermodynamic midpoint potentials and the calculated electron affinities (E(A)). Comparison of calculated and experimental values allowed delineation of additional factors such as the conformational dependence of quinone substituents and hydrogen bonding which can influence the electron affinities (E(A)) of the quinone. This information can be used as a model to gain insight into enzyme-cofactor interactions, particularly for enzyme quinone binding modes and the electrochemical adjustment of the quinone motif.

  9. The effect of interatomic potential in molecular dynamics simulation of low energy ion implantation

    International Nuclear Information System (INIS)

    Chan, H.Y.; Nordlund, K.; Peltola, J.; Gossmann, H.-J.L.; Ma, N.L.; Srinivasan, M.P.; Benistant, F.; Chan, Lap

    2005-01-01

    Being able to accurately predict dopant profiles at sub-keV implant energies is critical for the microelectronic industry. Molecular Dynamics (MD), with its capability to account for multiple interactions as energy lowers, is an increasingly popular simulation method. We report our work on sub-keV implantation using MD and investigate the effect of different interatomic potentials on the range profiles. As an approximation, only pair potentials are considered in this work. Density Functional Theory (DFT) is used to calculate the pair potentials for a wide range of dopants (B, C, N, F, Si, P, Ga, Ge, As, In and Sb) in single crystalline silicon. A commonly used repulsive potential is also included in the study. Importance of the repulsive and attractive regions of the potential has been investigated with different elements and we show that a potential depicting the right attractive forces is especially important for heavy elements at low energies

  10. Directly patching high-level exchange-correlation potential based on fully determined optimized effective potentials

    Science.gov (United States)

    Huang, Chen; Chi, Yu-Chieh

    2017-12-01

    The key element in Kohn-Sham (KS) density functional theory is the exchange-correlation (XC) potential. We recently proposed the exchange-correlation potential patching (XCPP) method with the aim of directly constructing high-level XC potential in a large system by patching the locally computed, high-level XC potentials throughout the system. In this work, we investigate the patching of the exact exchange (EXX) and the random phase approximation (RPA) correlation potentials. A major challenge of XCPP is that a cluster's XC potential, obtained by solving the optimized effective potential equation, is only determined up to an unknown constant. Without fully determining the clusters' XC potentials, the patched system's XC potential is "uneven" in the real space and may cause non-physical results. Here, we developed a simple method to determine this unknown constant. The performance of XCPP-RPA is investigated on three one-dimensional systems: H20, H10Li8, and the stretching of the H19-H bond. We investigated two definitions of EXX: (i) the definition based on the adiabatic connection and fluctuation dissipation theorem (ACFDT) and (ii) the Hartree-Fock (HF) definition. With ACFDT-type EXX, effective error cancellations were observed between the patched EXX and the patched RPA correlation potentials. Such error cancellations were absent for the HF-type EXX, which was attributed to the fact that for systems with fractional occupation numbers, the integral of the HF-type EXX hole is not -1. The KS spectra and band gaps from XCPP agree reasonably well with the benchmarks as we make the clusters large.

  11. The effect of membrane diffusion potential change on anionic drugs ...

    African Journals Online (AJOL)

    The effect of membrane potential change on anionic drugs Indomethacin and barbitone induced human erythrocyte shape change and red cell uptake of drug has been studied using microscopy and spectrophotometry techniques respectively. The membrane potential was changed by reducing the extracellular chloride ...

  12. Effects of treated poultry litter on potential greenhouse gas emission ...

    African Journals Online (AJOL)

    A study was conducted to evaluate the effects of different treatments of poultry faecal waste on potential greenhouse gas emission and inherent agronomic potentials. Sugar solution at 100g/l salt solution at 350g/l and oven-drying were the various faecal treatments examined using a completely randomized design.

  13. Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

    International Nuclear Information System (INIS)

    Khenata, R.; Sahnoun, M.; Baltache, H.; Rerat, M.; Reshak, Ali H.; Al-Douri, Y.; Bouhafs, B.

    2005-01-01

    Theoretical studies of structural, elastic and electronic properties of spinel MgAl 2 O 4 and ZnAl 2 O 4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found

  14. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

    Science.gov (United States)

    Homayoon, Zahra

    2014-09-28

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  15. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

    Science.gov (United States)

    Homayoon, Zahra

    2014-09-01

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  16. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO{sup +}(H{sub 2}O) cluster using accurate potential energy and dipole moment surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Homayoon, Zahra, E-mail: zhomayo@emory.edu [Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

    2014-09-28

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO{sup +}(H{sub 2}O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO{sup +}(H{sub 2}O) and NO{sup +}(D{sub 2}O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO{sup +}(H{sub 2}O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  17. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

    International Nuclear Information System (INIS)

    Homayoon, Zahra

    2014-01-01

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO + (H 2 O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO + (H 2 O) and NO + (D 2 O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO + (H 2 O) and NO + (D 2 O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO + (H 2 O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water “antisymmetric” stretching mode with the low-frequency intermolecular modes results in intensity borrowing

  18. Effects of shape differences in the level densities of three formalisms on calculated cross-sections

    International Nuclear Information System (INIS)

    Fu, C.Y.; Larson, D.C.

    1998-01-01

    Effects of shape differences in the level densities of three formalisms on calculated cross-sections and particle emission spectra are described. Reactions for incident neutrons up to 20 MeV on 58 Ni are chosen for illustrations. Level density parameters for one of the formalisms are determined from the available neutron resonance data for one residual nuclide in the binary channels and from fitting the measured (n,n'), (n,p) and (n,α) cross-sections for the other two residual nuclides. Level density parameters for the other two formalisms are determined such that they yield the same values as the above one at two selected energies. This procedure forces the level densities from the three formalisms used for the binary pat of the calculation to be as close as possible. The remaining differences are in their energy dependences (shapes). It is shown that these shape differences alone are enough to cause the calculated cross-sections and particle emission spectra to be different by up to 60%. (author)

  19. Parameter-free effective field theory calculation for the solar proton-fusion and hep processes

    International Nuclear Information System (INIS)

    T.S. Park; L.E. Marcucci; R. Schiavilla; M. Viviani; A. Kievsky; S. Rosati; K. Kubodera; D.P. Min; M. Rho

    2002-01-01

    Spurred by the recent complete determination of the weak currents in two-nucleon systems up to Ο(Q 3 ) in heavy-baryon chiral perturbation theory, we carry out a parameter-free calculation of the threshold S-factors for the solar pp (proton-fusion) and hep processes in an effective field theory that combines the merits of the standard nuclear physics method and systematic chiral expansion. The power of the EFT adopted here is that one can correlate in a unified formalism the weak-current matrix elements of two-, three- and four-nucleon systems. Using the tritium β-decay rate as an input to fix the only unknown parameter in the theory, we can evaluate the threshold S factors with drastically improved precision; the results are S pp (0) = 3.94 x (1 ± 0.004) x 10 -25 MeV-b and S hep (0) = (8.6 ± 1.3) x 10 -20 keV-b. The dependence of the calculated S-factors on the momentum cutoff parameter Λ has been examined for a physically reasonable range of Λ. This dependence is found to be extremely small for the pp process, and to be within acceptable levels for the hep process, substantiating the consistency of our calculational scheme

  20. Calculation of thermal effects occurring during the manufacture of CR-39 sheets

    Energy Technology Data Exchange (ETDEWEB)

    Szilagyi, S.; Somogyi, G. (Magyar Tudomanyos Akademia, Debrecen. Atommag Kutato Intezete)

    1984-01-01

    To manufacture a good-quality, uniform CR-39 track detector, the polymerization rate should be chosen below a critical value to avoid the development of undesirable thermal gradients and internal temperature fluctuations in the sheet being cast. To improve curing cycles, especially for thick CR-39 sheets, a computer programme was developed by which we could study the trends of thermal effects under different casting conditions. Our calculations are based on the solution of the one dimensional heat transport equation, taking into account the relations proposed by Dial et al (1955) for describing the chemical kinetics of CR-39 polymerization. We have revised the empirical parameters available to such calculations. With new 'Dial constants' we have calculated the critical initial bath temperature (which results in thermal runaway at the central plane of the sheet being cast) as a function of the CR-39 thickness and IPP initiator concentration. Results are also presented for the temperature profile developing in the depth of cast CR-39 sheets.