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Sample records for coupled channels calculation

  1. Techniques for heavy-ion coupled-channels calculations. I. Long-range Coulomb coupling

    International Nuclear Information System (INIS)

    Rhoades-Brown, M.; Macfarlane, M.H.; Pieper, S.C.

    1980-01-01

    Direct-reaction calculations for heavy ions require special computational techniques that take advantage of the physical peculiarities of heavy-ion systems. This paper is the first of a series on quantum-mechanical coupled-channels calculations for heavy ions. It deals with the problems posed by the long range of the Coulomb coupling interaction. Our approach is to use the Alder-Pauli factorization whereby the channel wave functions are expressed as products of Coulomb functions and modulating amplitudes. The equations for the modulating amplitudes are used to integrate inwards from infinity to a nuclear matching radius ( approx. = 20 fm). To adequate accuracy, the equations for the amplitudes can be reduced to first order and solved in first Born approximation. The use of the Born approximation leads to rapid recursion relations for the solutions of the Alder-Pauli equations and hence to a great reduction in computational labor. The resulting coupled-channels Coulomb functions can then be matched in the usual way to solutions of the coupled radial equations in the interior region of r space. Numerical studies demonstrate the reliability of the various techniques introduced

  2. Multi-reaction-channel fitting calculations in a coupled-channel model : Photoinduced strangeness production

    NARCIS (Netherlands)

    Scholten, O.; Usov, A.

    To describe photo- and meson-induced reactions on the nucleon, one is faced with a rather extensive coupled-channel problem Ignoring the effects of channel coupling, as one would do in describing a certain reaction at the tree level; invariably creates a large inconsistency between the different

  3. Coupled channel calculations for electron-positron pair production in collisions of heavy ions

    CERN Document Server

    Gail, M; Scheid, W

    2003-01-01

    Coupled channel calculations are performed for electron-positron pair production in relativistic collisions of heavy ions. For this purpose the wavefunction is expanded into different types of basis sets consisting of atomic wavefunctions centred around the projectile ion only and around both of the colliding nuclei. The results are compared with experimental data from Belkacem et al (1997 Phys. Rev. A 56 2807).

  4. Coupled channel calculations of K-shell ionization in asymmetric collision systems

    International Nuclear Information System (INIS)

    Mehler, G.; Greiner, W.; Soff, G.

    1986-07-01

    We report theoretical results on K-shell ionization for a variety of asymmetric collision systems. The calculated ionization rates are compared with experimental data. The coupled channel formalism underlying these calculations is presented. It is based on a set of relativistic target centred states, taking a screened potential of Dirac-Fock-Slater type into account. We discuss the effects of different matrix elements, e.g. continuum-continuum couplings. The binding effect is inherently contained in our approach and described in a dynamical way. (orig.)

  5. Calculation of spin-dependent observables in electron-sodium scattering using the coupled-channel optical method

    International Nuclear Information System (INIS)

    Bray, Igor.

    1992-04-01

    The calculations of the 3 2 S and 3 2 P spin asymmetries and the angular momentum for singlet and triplet scattering for projectile energies of 10 and 20 eV is presented. Together these observables give a most stringent test of any electron-atom scattering theory. An excellent agreement was found between the results of the coupled-channel optical method and experiment, which for the spin asymmetries can only be obtained by a good description of the couplings between the lower-lying target states and the target continuum. 10 refs., 2 figs

  6. Total and Compound Formation Cross Sections for Americium Nuclei: Recommendations for Coupled-Channels Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Escher, J. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-04-11

    Calculations for total cross sections and compound-nucleus (CN) formation cross sections for americium isotopes are described, for use in the 2017 NA-22 evaluation effort. The code ECIS 2006 was used in conjunction with Frank Dietrich's wrapper `runtemplate'.

  7. Coupled-channel calculations of partial capture cross sections in multiply charged ion collisions with hydrogen

    International Nuclear Information System (INIS)

    Hansen, J.P.; Taulbjerg, K.; University of Tennessee, Knoxville, Tennessee 37996)

    1989-01-01

    Partial cross sections for electron capture in 1--50-keV collisions of Ar 6+ and Ar 8+ with atomic hydrogen have been calculated using an atomic expansion including two complete principal shells of final states (n=4,5 for Ar 6+ and n=5,6 for Ar 8+ ). The qualitative structure of the results is in good accord with a reaction window picture. The results for Ar 6+ ions are in agreement with published experimental data when precaution is taken with respect to uncertainties in absolute normalization of the data and with respect to a proper analysis of translation energy spectra at lower impact energies. The limited experimental data for Ar 8+ do not agree with the present results

  8. Coupled-channels calculations of excitation and ionization in ion-atom collisions

    International Nuclear Information System (INIS)

    Martir, M.H.

    1981-01-01

    A numerical method has been used to compute excitation and ionization cross sections for ion-atom collisions. The projectile is treated classically and follows a straight line, constant velocity path (unless indicated otherwise). The wave function that describes the atom is expanded about the target in a truncated Hilbert space. The interaction between the projectile and the target atom is treated as a time dependent perturbation. A unitary time development operator, U, propagates the wave function from a time prior to the collision to a time after the collision in small time steps. Contrary to first-order theories, coupling between states is allowed. This method has been improved so that any number of partial waves can be included in the wave function expansion. This method has been applied to study negatively charged projectiles. Cross sections are obtained for collisions of antiprotons on atomic hydrogen (30 keV to 372 keV) and compared with cross sections of protons on atomic hydrogen to explore the Z/sub P/ dependence. The antiproton-hydrogen results were converted into electron-hydrogen values with E/sub e/ = E/sub P/(m/sub e//m/sub P/) (15 eV to 200 eV) and compared to experimental values. The method is then applied to study vacancy production from the L-shell. The partial wave convergence of the cross sections was carefully studied for s through g waves. Collisions between protons (and alpha-particles) and argon are studied to explore the Z/sub P/ dependence of the cross sections. The cross section ratio sigma(α)/(4sigma(p)) is compared to experiment

  9. Non-local coupled-channels optical calculation of electron scattering by atomic hydrogen at 54.42 eV

    International Nuclear Information System (INIS)

    Ratnavelu, K.; McCarthy, I.E.

    1990-01-01

    The present study incorporates the non-local optical potentials for the continuum within the coupled-channels optical framework to study electron scattering from atomic hydrogen at 54.42 eV. Nine-state coupled-channels calculations with non-local and local continuum optical potentials were performed. The results for differential, total and ionization cross sections as well as the 2p angular correlation parameters λ and R are comparable with other non-perturbative calculations. There are still discrepancies between theory and experiment, particularly for λ and R at larger angles. (author)

  10. Programs OPTMAN and SHEMMAN Version 6 (1999) - Coupled-Channels optical model and collective nuclear structure calculation -

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Jong Hwa; Lee, Jeong Yeon; Lee, Young Ouk; Sukhovitski, Efrem Sh [Korea Atomic Energy Research Institute, Taejeon (Korea)

    2000-01-01

    Programs SHEMMAN and OPTMAN (Version 6) have been developed for determinations of nuclear Hamiltonian parameters and for optical model calculations, respectively. The optical model calculations by OPTMAN with coupling schemes built on wave functions functions of non-axial soft-rotator are self-consistent, since the parameters of the nuclear Hamiltonian are determined by adjusting the energies of collective levels to experimental values with SHEMMAN prior to the optical model calculation. The programs have been installed at Nuclear Data Evaluation Laboratory of KAERI. This report is intended as a brief manual of these codes. 43 refs., 9 figs., 1 tabs. (Author)

  11. Program package for calculation of cross sections of neutron scattering on deformed nuclei by the coupled-channel method

    International Nuclear Information System (INIS)

    Kloss, Yu.Yu.

    1985-01-01

    Program package and numerical solution of the problem for a system of coupled equations used in optical model to solve a problem on low and mean energy neutron scattering on deformed nuclei, is considered. With these programs differnet scattering cross sections depending on the incident neutron energy on even-even and even-odd nuclei were obtained. The programm permits to obtain different scattering cross sections (elastic, inelastic), excitation cross sections of the first three energy levels of rotational band depending on the energy, angular distributions and neutron polarizations including excited channels. In the program there is possibility for accounting even-even nuclei octupole deformation

  12. Coupled-channel optical calculation of electron-atom scattering: elastic scattering from sodium at 20 to 150 eV

    International Nuclear Information System (INIS)

    Bray, Igor; Konovalov, D.A.; McCarthy, I.E.

    1991-04-01

    A coupled-channel optical method for electron-atom scattering is applied to elastic electron-sodium scattering at energies of 20, 22.1, 54.4, 100, and 150 eV. It is demonstrated that the effect of all the inelastic channels on elastic scattering may be well reproduced by the 'ab initio' calculated complex non-local polarization potential. Whilst the experiments generally agree at small angles and therefore agree on the total elastic cross section, there is considerable discrepancy at intermediate and backward angles. 9 refs., 2 tabs., 1 fig

  13. Coupled-channel optical calculation of electron-hydrogen scattering: elastic scattering from 0.5 to 30 eV

    International Nuclear Information System (INIS)

    Bray, I.; Konovalov, D.A.; McCarthy, I.E.

    1991-01-01

    A coupled-channel optical method for electron-atomic hydrogen scattering is presented in a form that treats both the projectile and the target electrons symmetrically. Elastic differential cross sections are calculated at a range of energies from 0.5 to 30 eV and are found to be in complete agreement with the absolute measurements, previously reported. Total and total ionization cross sections are also presented. 13 refs., 2 tabs., 2 figs

  14. Coupled-channel calculation for cross section of fusion and barrier distribution of {}^{16,17,18}O + {}^{16}O reactions

    Science.gov (United States)

    Fereidonnejad, R.; Sadeghi, H.; Ghambari, M.

    2018-03-01

    In this work, the effect of multi-phonon excitation on heavy-ion fusion reactions has been studied and fusion barrier distributions of energy intervals near and below the Coulomb barrier have been studied for 16,17,18O + 16O reactions. The structure and deformation of nuclear projectiles have been studied. Given the adaptation of computations to experimental data, our calculations predict the behavior of reactions in intervals of energy in which experimental measurements are not available. In addition the S-factor for these reactions has been calculated. The results showed that the structure and deformation of a nuclear projectile are important factors. The S-factor, obtained in the coupled-channel calculations for the {}^{16}O + {}^{16}O, {}^{17}O +{}^{16}O and {}^{18}O +{}^{16}O reactions, showed good agreement with the experimental data and had a maximum value at an energy near 5, 4.5 and 4 MeV, respectively.

  15. Coupled channels in the different models

    International Nuclear Information System (INIS)

    Badalyan, A.M.; Polikarpov, M.I.; Simonov, Yu.A.

    1980-01-01

    Description of the multichannel phenomena due to channel coupling is considered. The different methods: the relativistic Logunov-Tavkhelidze-Blankenbecler-Sugar equations, the Schroedinger equation with the separable potentials and the many-channel N-D method are discussed. The particular emphasis is made on the dependence of pole trajectories and cross sections on the parameters of the coupled channel (CC) pole interaction. In detail the properties of the N anti N interaction with annihilation are taken into account. Elastic, charge exchange and annihilation cross sections are calculated in the 0-100 MeV energy range. The peaks in all cross sections at the threshold are due to the CC poles in the L=0 waves. The position of the 16 poles in different states for the case of no CC interaction and the standard CC interaction is presented

  16. Optical model representation of coupled channel effects

    International Nuclear Information System (INIS)

    Wall, N.S.; Cowley, A.A.; Johnson, R.C.; Kobas, A.M.

    1977-01-01

    A modification to the usual 6-parameter Woods-Saxon parameterization of the optical model for the scattering of composite particles is proposed. This additional real term reflects the effect of coupling other channels to the elastic scattering. The analyses favor a repulsive interaction for this term, especially for alpha particles. It is found that the repulsive term when combined with a Woods-Saxon term yields potentials with central values and volume integrals similar to those found by uncoupled elastic scattering calculations. These values are V(r = 0) approximately equal to 125 MeV and J/4A approximately equal to 300 MeV-fm 3

  17. Transportation channels calculation method in MATLAB

    International Nuclear Information System (INIS)

    Averyanov, G.P.; Budkin, V.A.; Dmitrieva, V.V.; Osadchuk, I.O.; Bashmakov, Yu.A.

    2014-01-01

    Output devices and charged particles transport channels are necessary components of any modern particle accelerator. They differ both in sizes and in terms of focusing elements depending on particle accelerator type and its destination. A package of transport line designing codes for magnet optical channels in MATLAB environment is presented in this report. Charged particles dynamics in a focusing channel can be studied easily by means of the matrix technique. MATLAB usage is convenient because its information objects are matrixes. MATLAB allows the use the modular principle to build the software package. Program blocks are small in size and easy to use. They can be executed separately or commonly. A set of codes has a user-friendly interface. Transport channel construction consists of focusing lenses (doublets and triplets). The main of the magneto-optical channel parameters are total length and lens position and parameters of the output beam in the phase space (channel acceptance, beam emittance - beam transverse dimensions, particles divergence and image stigmaticity). Choice of the channel operation parameters is based on the conditions for satisfying mutually competing demands. And therefore the channel parameters calculation is carried out by using the search engine optimization techniques.

  18. Coupling of laser energy into plasma channels

    International Nuclear Information System (INIS)

    Dimitrov, D. A.; Giacone, R. E.; Bruhwiler, D. L.; Busby, R.; Cary, J. R.; Geddes, C. G. R.; Esarey, E.; Leemans, W. P.

    2007-01-01

    Diffractive spreading of a laser pulse imposes severe limitations on the acceleration length and maximum electron energy in the laser wake field accelerator (LWFA). Optical guiding of a laser pulse via plasma channels can extend the laser-plasma interaction distance over many Rayleigh lengths. Energy efficient coupling of laser pulses into and through plasma channels is very important for optimal LWFA performance. Results from simulation parameter studies on channel guiding using the particle-in-cell (PIC) code VORPAL [C. Nieter and J. R. Cary, J. Comput. Phys. 196, 448 (2004)] are presented and discussed. The effects that density ramp length and the position of the laser pulse focus have on coupling into channels are considered. Moreover, the effect of laser energy leakage out of the channel domain and the effects of tunneling ionization of a neutral gas on the guided laser pulse are also investigated. Power spectral diagnostics were developed and used to separate pump depletion from energy leakage. The results of these simulations show that increasing the density ramp length decreases the efficiency of coupling a laser pulse to a channel and increases the energy loss when the pulse is vacuum focused at the channel entrance. Then, large spot size oscillations result in increased energy leakage. To further analyze the coupling, a differential equation is derived for the laser spot size evolution in the plasma density ramp and channel profiles are simulated. From the numerical solution of this equation, the optimal spot size and location for coupling into a plasma channel with a density ramp are determined. This result is confirmed by the PIC simulations. They show that specifying a vacuum focus location of the pulse in front of the top of the density ramp leads to an actual focus at the top of the ramp due to plasma focusing, resulting in reduced spot size oscillations. In this case, the leakage is significantly reduced and is negligibly affected by ramp length

  19. Dynamical coupled channel approach to omega meson production

    Energy Technology Data Exchange (ETDEWEB)

    Mark Paris

    2007-09-10

    The dynamical coupled channel approach of Matsuyama, Sato, and Lee is used to study the $\\omega$--meson production induced by pions and photons scattering from the proton. The parameters of the model are fixed in a two-channel (\\omega N,\\pi N) calculation for the non-resonant and resonant contributions to the $T$ matrix by fitting the available unpolarized differential cross section data. The polarized photon beam asymmetry is predicted and compared to existing data.

  20. Statistical calculation of hot channel factors

    International Nuclear Information System (INIS)

    Farhadi, K.

    2007-01-01

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

  1. Duality for heavy-quark systems. II. Coupled channels

    International Nuclear Information System (INIS)

    Durand, B.; Durand, L.

    1981-01-01

    We derive the duality relation approx. = which relates a suitable energy average of the physical coupled-channel cross section sigma=sigma(e + e - →hadrons) to the same average of the cross section sigma/sub bound/ for the production of bound qq-bar states in a single-channel confining potential. The average is equated by our previous work to the average cross section for production of a qq-bar pair moving freely in the nonconfining color Coulomb potential. Thus, approx. = . The corrections to these duality relations are calculable. We give an exactly solvable coupled-two-channel model and use it to verify duality for both weak and strong coupling

  2. Systematic continuum-discretized coupled-channels calculations of total fusion for 6Li with targets 28Si, 59Co, 96Zr, 198Pt, and 209Bi: Effect of resonance states

    Science.gov (United States)

    Gómez Camacho, A.; Wang, Bing; Zhang, H. Q.

    2018-05-01

    Continuum discretized coupled-channel (CDCC) calculations of total fusion cross sections for reactions induced by the weakly bound nucleus 6Li with targets 28Si, 59Co, 96Zr, 198Pt, and 209Bi 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 α and d fragments with the targets. The effect of resonance (l =2 , Jπ=3+,2+,1+ ) and nonresonance states of 6Li on fusion is studied by using two approaches: (1) by omitting the resonance states from the full discretized CDCC breakup space and (2) by considering only the resonance subspace. A systematic analysis of the effect on fusion from resonance breakup couplings is carried out from light to heavy mass targets. Among other things, it is found that resonance breakup states produce strong repulsive polarization potentials that lead to fusion suppression. Couplings from nonresonance states give place to weak repulsive potentials at high energies; however, these become attractive for the heavier targets at low energies.

  3. Electron transfer in keV Li+-Na(3s, 3p) collisions: I. Atomic basis coupled-channel calculations

    International Nuclear Information System (INIS)

    Nielsen, S.E.; Dubois, A.

    1995-01-01

    Integral cross sections for electron capture from the ground state Na(3s) and excited states Na(3p) to Li(nlm), n = 2, 3, are calculated by the semiclassical impact-parameter method, using a two-centre atomic basis expansion. In the impact energy range 1-50 keV, results are analysed with particular emphasis on the alignment and orientation of initial and final p-states. At intermediate velocities opposite initial alignment effects are found for capture to n = 2 and n = 3 states, respectively. Orientation effects in state-to-state capture cross sections are predicted from oriented and tilted aligned initial states. (Author)

  4. Coupled-channel analysis for heavy-ion scattering

    International Nuclear Information System (INIS)

    Kim, Byung-Taik.

    1978-01-01

    A method is given to carry out much faster coupled-channel (CC) calculations including the Coulomb excitation. For this purpose, two approximation techniques were used, namely, the WKB approximation of Alder and Pauli, in handling the effects of Coulomb excitation, and the Pade approximation for handling the large partial wave contribution. The formulation of CC calculations based on these two approximations is briefly discussed and some results of numerical calculations are shown for 16 O scattering with 152 Sm at 72 MeV

  5. Monte Carlo calculations of channeling radiation

    International Nuclear Information System (INIS)

    Bloom, S.D.; Berman, B.L.; Hamilton, D.C.; Alguard, M.J.; Barrett, J.H.; Datz, S.; Pantell, R.H.; Swent, R.H.

    1981-01-01

    Results of classical Monte Carlo calculations are presented for the radiation produced by ultra-relativistic positrons incident in a direction parallel to the (110) plane of Si in the energy range 30 to 100 MeV. The results all show the characteristic CR(channeling radiation) peak in the energy range 20 keV to 100 keV. Plots of the centroid energies, widths, and total yields of the CR peaks as a function of energy show the power law dependences of γ 1 5 , γ 1 7 , and γ 2 5 respectively. Except for the centroid energies and power-law dependence is only approximate. Agreement with experimental data is good for the centroid energies and only rough for the widths. Adequate experimental data for verifying the yield dependence on γ does not yet exist

  6. Continuum level density of a coupled-channel system in the complex scaling method

    International Nuclear Information System (INIS)

    Suzuki, Ryusuke; Kato, Kiyoshi; Kruppa, Andras; Giraud, Bertrand G.

    2008-01-01

    We study the continuum level density (CLD) in the formalism of the complex scaling method (CSM) for coupled-channel systems. We apply the formalism to the 4 He=[ 3 H+p]+[ 3 He+n] coupled-channel cluster model where there are resonances at low energy. Numerical calculations of the CLD in the CSM with a finite number of L 2 basis functions are consistent with the exact result calculated from the S-matrix by solving coupled-channel equations. We also study channel densities. In this framework, the extended completeness relation (ECR) plays an important role. (author)

  7. A finite range coupled channel Born approximation code

    International Nuclear Information System (INIS)

    Nagel, P.; Koshel, R.D.

    1978-01-01

    The computer code OUKID calculates differential cross sections for direct transfer nuclear reactions in which multistep processes, arising from strongly coupled inelastic states in both the target and residual nuclei, are possible. The code is designed for heavy ion reactions where full finite range and recoil effects are important. Distorted wave functions for the elastic and inelastic scattering are calculated by solving sets of coupled differential equations using a Matrix Numerov integration procedure. These wave functions are then expanded into bases of spherical Bessel functions by the plane-wave expansion method. This approach allows the six-dimensional integrals for the transition amplitude to be reduced to products of two one-dimensional integrals. Thus, the inelastic scattering is treated in a coupled channel formalism while the transfer process is treated in a finite range born approximation formalism. (Auth.)

  8. Calculating luminosity for a coupled Tevatron lattice

    International Nuclear Information System (INIS)

    Holt, J.A.; Martens, M.A.; Michelotti, L.; Goderre, G.

    1995-05-01

    The traditional formula for calculating luminosity assumes an uncoupled lattice and makes use of one-degree-of-freedom lattice functions, β H and β v , for relating transverse beam widths to emittances. Strong coupling requires changing this approach. It is simplest to employ directly the linear normal form coordinates of the one turn map. An equilibrium distribution in phase space is expressed as a function of the Jacobian's eigenvectors and beam size parameters or emittances. Using the equilibrium distributions an expression for the luminosity was derived and applied to the Tevatron lattice, which was coupled due to a quadrupole roll

  9. Analysis of neutron cross sections using the coupled-channel theory

    International Nuclear Information System (INIS)

    Tanaka, Shigeya

    1975-01-01

    Fast neutron total and scattering cross sections calculated with the coupled-channel theory and the spherical optical model are compared with experimental data. The optical-potential parameters used in both the calculations were obtained from comparison of calculations with scattering data for 209 Bi. The calculations for total cross sections were made for thirty-five nuclides from 23 Na to 239 Pu in the energy range of 0.25 to 15 MeV, and good results were obtained with the coupled-channel calculations. The comparisons of the calculations with the elastic data for about twenty nuclides were made at incident energies of 8 and 14 MeV. In general, the coupled-channel calculations at 8 MeV have given better agreements with the experimental data than the spherical optical-model calculations. At 14 MeV, differences between both the calculations were small. The analysis was also made for the elastic and inelastic scattering by several nuclei such as Fe, Ni, 120 Sn, Pu in the low energy region, and good results have been given by the coupled-channel calculations. Thus, it is demonstrated that the coupled-channel calculations with one set of the optical parameters well reproduce the total and scattering cross sections over a wide energy and mass region. (auth.)

  10. Singlet channel coupling in deuteron elastic scattering at intermediate energies

    International Nuclear Information System (INIS)

    Al-Khalili, J.S.; Tostevin, J.A.; Johnson, R.C.

    1990-01-01

    Intermediate energy deuteron elastic scattering is investigated in a three-body model incorporating relativistic kinematics. The effects of deuteron breakup to singlet spin intermediate states, on the elastic scattering observables for the 58 Ni(d vector, d) 58 Ni reaction at 400 and 700 MeV, are studied quantitatively. The singlet-breakup contributions to the elastic amplitude are estimated within an approximate two-step calculation. The calculation makes an adiabatic approximation in the intermediate states propagator which allows the use of closure over the np intermediate states continuum. The singlet channel coupling is found to produce large effects on the calculated reaction tensor analysing power A yy , characteristic of a dynamically induced second-rank tensor interaction. By inspection of the calculated breakup amplitudes we show this induced interaction to be of the T L tensor type. (orig.)

  11. Coupled channels description of the α-decay fine structure

    Science.gov (United States)

    Delion, D. S.; Ren, Zhongzhou; Dumitrescu, A.; Ni, Dongdong

    2018-05-01

    We review the coupled channels approach of α transitions to excited states. The α-decaying states are identified as narrow outgoing Gamow resonances in an α-daughter potential. The real part of the eigenvalue corresponds to the Q-value, while the imaginary part determines the half of the total α-decay width. We first review the calculations describing transitions to rotational states treated by the rigid rotator model, in even–even, odd-mass and odd–odd nuclei. It is found that the semiclassical method overestimates the branching ratios to excited 4+ for some even–even α-emitters and fails in explaining the unexpected inversion of branching ratios of some odd-mass nuclei, while the coupled-channels results show good agreement with the experimental data. Then, we review the coupled channels method for α-transitions to 2+ vibrational and transitional states. We present the results of the Coherent State Model that describes in a unified way the spectra of vibrational, transitional and rotational nuclei. We evidence general features of the α-decay fine structure, namely the linear dependence between α-intensities and excitation energy, the linear correlation between the strength of the α-core interaction and spectroscopic factor, and the inverse correlation between the nuclear collectivity, given by electromagnetic transitions, and α-clustering.

  12. Neutron calculation scheme for coupled reactors

    International Nuclear Information System (INIS)

    Porta, Jacques.

    1980-11-01

    The CABRI and PHEBUS cores are of the low enrichment rod type in which the fuel is made up of uranium oxide pellets encased in tubular cladding but the SCARABEE core has high enrichment plates, the fuel, an aluminium-uranium alloy (UAl) is metal, rolled into plate form. These three cores in well described rectangular geometry, receive in their centres the very heterogeneous cylindrical test loops (numerous containments of different kinds, large void spaces acting as lagging). After a detailed study of these three reactors, it is found that the search for a calculation scheme (common to the three projects) leads to the elimination of the scattering approximation in our calculations. It is therefore necessary to review the various existing models from a theoretical angle and then to select a particular method, according to the available data processing tools, a choice that will be dictated by the optimization of the parameters: cost in calculation time, difficulties (or ease) of use and accuracy achieved. A problem of experiment interpretation by calculation is dealt with in Chapter 3. The determination of the coupling by calculation is closely linked to the geometrical and energy modelization chosen. But from the experimental angle the determination of the coupling also gives rise to problems with respect to the interpretation of the experimental values obtained by thermal balance determinations, counting of the gamma emission of the fission products of fissile detectors and counting of lanthane 140 in the fuel fission products. The method of calculation is discussed as is the use made of detectors and the counting procedures. In chapter 4, it is not a local modelization that is discussed but an overall one in an original three dimensional calculation [fr

  13. Phi Photoproduction in a Coupled-Channel Approach

    NARCIS (Netherlands)

    Ozaki, S.; Nagahiro, H.; Hosaka, A.; Scholten, O.

    2010-01-01

    We investigate photoproduction of phi-mesons off protons within a coupled-channel effective-Lagrangian method which is based on the K-matrix approach. We take into account pi N, rho N, eta N, K Lambda, K Sigma, K Lambda (1520) and phi N channels. Especially we focus on K Lambda(1520) channel. We

  14. Coupled-channel analysis for phi photoproduction with Lambda

    NARCIS (Netherlands)

    Ozaki, S.; Hosaka, A.; Nagahiro, H.; Scholten, O.

    We investigate photoproduction of phi mesons off protons within a coupled-channel effective-Lagrangian method which is based on the K-matrix approach. Since the threshold energy of the K Lambda(1520) channel is close to that of phi N, the contribution of this channel to f photoproduction near the

  15. Coupling of channel thermalhydraulics and fuel behaviour in ACR-1000 safety analyses

    International Nuclear Information System (INIS)

    Huang, F.L.; Lei, Q.M.; Zhu, W.; Bilanovic, Z.

    2008-01-01

    Channel thermalhydraulics and fuel thermal-mechanical behaviour are interlinked. This paper describes a channel thermalhydraulics and fuel behaviour coupling methodology that has been used in ACR-1000 safety analyses. The coupling is done for all 12 fuel bundles in a fuel channel using the channel thermalhydraulics code CATHENA MOD-3.5d/Rev 2 and the transient fuel behaviour code ELOCA 2.2. The coupling approach can be used for every fuel element or every group of fuel elements in the channel. Test cases are presented where a total of 108 fuel element models are set up to allow a full coupling between channel thermalhydraulics and detailed fuel analysis for a channel containing a string of 12 fuel bundles. An additional advantage of this coupling approach is that there is no need for a separate detailed fuel analysis because the coupling analysis, once done, provides detailed calculations for the fuel channel (fuel bundles, pressure tube, and calandria tube) as well as all the fuel elements (or element groups) in the channel. (author)

  16. Effect of isovector coupling channel on the macroscopic part of the nuclear binding energy

    International Nuclear Information System (INIS)

    Haddad, S.

    2011-04-01

    The effect of the isovector coupling channel on the macroscopic part of the nuclear binding energy is determined utilizing the relativistic density dependent Thomas-Fermi approach for the calculation of the macroscopic part of the nuclear binding energy, and the dependency of this effect on the numbers of neutrons and protons is studied. The isovector coupling channel leads to increased nuclear binding energy, and this effect sharpens with growing excess of the number of neutrons on the number of protons. (author)

  17. Cross-channel coupling in positron-atom scattering

    International Nuclear Information System (INIS)

    McAlinden, M.T.; Kernoghan, A.A.; Walters, H.R.J.

    1994-01-01

    Coupled-state calculations including positronium channels are reported for positron scattering by atomic hydrogen, lithium and sodium. Integrated cross sections and total cross sections are presented for all three atoms. For lithium differential cross sections are also given. Throughout, comparison is made between results calculated with and without inclusion of the positronium channels. S-wave cross sections for positron scattering by atomic hydrogen in the Ps(1s, 2s, 2p) + H(1s, 2s, 2p) approximation show the high energy resonance first observed by Higgins and Burke in the coupled-static approximation. This resonance has now moved up to 51.05 eV and narrowed in width to 2.92 eV. Other pronounced structure is seen in the S-wave cross sections between 10 and 20 eV; it is tentatively suggested that this structure may be due to the formation of a temporary pseudo-molecular collision complex. Results calculated in the Ps(1s, 2s, anti 3 anti s, anti 4 anti s, 2p, anti 3 anti p, anti 4 anti p, anti 3 anti d, anti 4 anti d) + H(1s, 2s, anti 3 anti s, anti 4 anti s, 2p, anti 3 anti p, anti 4 anti p, anti 3 anti d, anti 4 anti d) approximation show convergence towards accurate values in the energy region below and in the Ore gap. Contrary to previous work on lithium using only an atomic basis, it is found that coupling to the 3d state of lithium is not so important when positronium channels are included; this is because a mixed basis of atom and positronium states gives a more rapidly convergent approximation than an expansion based on atom states alone. The threshold behaviour of the elastic cross section and the Ps(1s) formation cross section for lithium is investigated. Results in the Ps(1s, 2s, 2p) + Na(3s, 3p) approximation for sodium show good agreement with the total cross section measurements of Kwan et al. (orig.)

  18. A Coupled Calculation Suite for Atucha II Operational Transients Analysis

    International Nuclear Information System (INIS)

    Mazzantini, O.; Schivo, M.; Cesare, J.D.; Garbero, R.; Rivero, M.; Theler, G.

    2011-01-01

    While more than a decade ago reactor and thermal hydraulic calculations were tedious and often needed a lot of approximations and simplifications that forced the designers to take a very conservative approach, computational resources available nowadays allow engineers to cope with increasingly complex problems in a reasonable time. The use of best-estimate calculations provides tools to justify convenient engineering margins, reduces costs, and maximises economic benefits. In this direction, a suite of coupled best-estimate specific calculation codes was developed to analyse the behaviour of the Atucha II nuclear power plant in Argentina. The developed tool includes three-dimensional spatial neutron kinetics, a channel-level model of the core thermal hydraulics with subcooled boiling correlations, a one-dimensional model of the primary and secondary circuits including pumps, steam generators, heat exchangers, and the turbine with all their associated control loops, and a complete simulation of the reactor control, limitation, and protection system working in closed-loop conditions as a faithful representation of the real power plant. In the present paper, a description of the coupling scheme between the codes involved is given, and some examples of their application to Atucha II are shown

  19. Coupled channels effects in heavy ion elastic scattering

    International Nuclear Information System (INIS)

    Bond, P.D.

    1977-01-01

    The effects of inelastic excitation on the elastic scattering of heavy ions are considered within a coupled channels framework. Both Coulomb and nuclear excitation results are applied to 18 O + 184 W and other heavy ion reactions

  20. Coupled channels Marchenko inversion for nucleon-nucleon potentials

    International Nuclear Information System (INIS)

    Kohlhoff, H.; Geramb, H.V. von

    1994-01-01

    Marchenko inversion is used to determine local energy independent but channel dependent potential matrices from optimum sets of experimental phase shifts. 3 SD 1 and 3 PF 2 channels of nucleon-nucleon systems contain in their off-diagonal potential matrices explicitly the tensor force for T = 0 and 1 isospin. We obtain, together with single channels, complete sets of quantitative nucleon-nucleon potential results which are ready for application in nuclear structure and reaction analyses. The historic coupled channels inversion result of Newton and Fulton is revisited. (orig.)

  1. Demonstration of Coupled Tiamat Single Assembly Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Novascone, Stephen R. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Hales, Jason D. [Idaho National Lab. (INL), Idaho Falls, ID (United States); Gardner, Russell [Idaho National Lab. (INL), Idaho Falls, ID (United States); Pawlowski, R. P. P. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Pastore, Giovanni [Idaho National Lab. (INL), Idaho Falls, ID (United States); Toth, Alex [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Clarno, Kevin T. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Collins, Benjamin S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Stimpson, Shane G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Powers, Jeffrey J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2017-06-01

    This report corresponds to milestone L3:PHI.PCI.P15.03, which was originally intended to investigate the time discretization approaches with the newly developed fully coupled Tiamat capability, targeting single assembly problems.

  2. Coupled channel analysis of s-wave ππ and K anti-K photoproduction

    International Nuclear Information System (INIS)

    Chueng-Ryong Ji; Szczepaniak, A.; Kaminski, R.; Lesniak, L.; Williams, R.

    1997-10-01

    We present a coupled channel partial wave analysis of non-diffractive S-wave π + π - and K + K - photoproduction focusing on the K anti-K threshold. Final state interactions are included. We calculate total cross sections, angular and effective mass distributions in both ππ and K anti-K channels. Our results indicate that these processes are experimentally measurable and valuable information on the f 0 (980) resonance structure can be obtained. (author)

  3. Hot channel calculation methodologies in case of Gd burnable poison

    International Nuclear Information System (INIS)

    Panka, I.; Kereszturi, A.

    2008-01-01

    The final step in the safety analysis is the investigation of the fulfilment of the acceptance criteria using hot channel calculations. Recently, there has been under way at Paks NPP to introduce a new, higher enriched (4.2 %) fuel type containing Gd burnable poison. To do that, for some transients the DBA analyses must be repeated and last year, as one of the first steps in this process, it was needed to review the hot channel calculation methodologies used in the analyses. The goal of the paper is to summarize some aspects of the hot channel calculation methodologies using different lattice pitches and different fuel types (Gd or non Gd and different enrichments). Mainly, three topics are discussed. First, the influence of the radial power distribution (and other burnup dependent parameters) inside the fuel pin are investigated, and then we discuss the problem of the selection of the appropriate 'frame parameter' in connection with the initial power level at the initial stationary state of DBA transients. Finally, we are trying to answer the question: is it possible to build up a conservative single closed sub-channel approach against multi channel approach?(Authors)

  4. Coupled-channels analyses for 9,11Li + 208Pb fusion reactions with multi-neutron transfer couplings

    Science.gov (United States)

    Choi, Ki-Seok; Cheoun, Myung-Ki; So, W. Y.; Hagino, K.; Kim, K. S.

    2018-05-01

    We discuss the role of two-neutron transfer processes in the fusion reaction of the 9,11Li + 208Pb systems. We first analyze the 9Li + 208Pb reaction by taking into account the coupling to the 7Li + 210Pb channel. To this end, we assume that two neutrons are directly transferred to a single effective channel in 210Pb and solve the coupled-channels equations with the two channels. By adjusting the coupling strength and the effective Q-value, we successfully reproduce the experimental fusion cross sections for this system. We then analyze the 11Li + 208Pb reaction in a similar manner, that is, by taking into account three effective channels with 11Li + 208Pb, 9Li + 210Pb, and 7Li + 212Pb partitions. In order to take into account the halo structure of the 11Li nucleus, we construct the potential between 11Li and 208Pb with a double folding procedure, while we employ a Woods-Saxon type potential with the global Akyüz-Winther parameters for the other channels. Our calculation indicates that the multiple two-neutron transfer process plays a crucial role in the 11Li + 208Pb fusion reaction at energies around the Coulomb barrier.

  5. Coupling between scattering channels with SUSY transformations for equal thresholds

    International Nuclear Information System (INIS)

    Pupasov, Andrey M; Samsonov, Boris F; Sparenberg, Jean-Marc; Baye, Daniel

    2009-01-01

    Supersymmetric (SUSY) transformations of the multichannel Schroedinger equation with equal thresholds and arbitrary partial waves in all channels are studied. The structures of the transformation function and the superpotential are analysed. Relations between Jost and scattering matrices of superpartner potentials are obtained. In particular, we show that a special type of SUSY transformation allows us to introduce a coupling between scattering channels starting from a potential with an uncoupled scattering matrix. The possibility for this coupling to be trivial is discussed. We show that the transformation introduces bound and virtual states with a definite degeneracy at the factorization energy. A detailed study of the potential and scattering matrices is given for the 2 x 2 case. The possibility of inverting coupled-channel scattering data by such a SUSY transformation is demonstrated by several examples (s-s, s-p and s-d partial waves)

  6. Channel-coupling theory of covalent bonding in H2: A further application of arrangement-channel quantum mechanics

    International Nuclear Information System (INIS)

    Levin, F.S.; Krueger, H.

    1977-01-01

    The dissociation energy D/sub e/ and the equilibrium proton-proton separation R/sub eq/ of H 2 are calculated using the methods of arrangement-channel quantum mechanics. This theory is the channel component version of the channel-coupling array approach to many-body scattering, applied to bound-state problems. In the approximation used herein, the wave function is identical to that of the classic Heitler-London-Sugiura valence-bond calculation, which gave D/sub e/ = 3.14 eV and R/sub eq/ = 1.65a 0 , values accurate to 34% and 17.8%, respectively. The present method yields D/sub e/ = 4.437 eV and R/sub eq/ approx. = 1.42a 0 , accurate to 6.5% and 1%, respectively. Some implications of these results are discussed

  7. Calculation of coupling factor for double-period accelerating structure

    International Nuclear Information System (INIS)

    Bian Xiaohao; Chen Huaibi; Zheng Shuxin

    2005-01-01

    In the design of the linear accelerating structure, the coupling factor between cavities is a crucial parameter. The error of coupling factor accounts for the electric or magnetic field error mainly. To accurately design the coupling iris, the accurate calculation of coupling factor is essential. The numerical simulation is widely used to calculate the coupling factor now. By using MAFIA code, two methods have been applied to calculate the dispersion characteristics of the single-period structure, one method is to simulate the traveling wave mode by the period boundary condition; another method is to simulate the standing wave mode by the electrical boundary condition. In this work, the authors develop the two methods to calculate the coupling factor of double-period accelerating structure. Compared to experiment, the results for both methods are very similar, and in agreement with measurement within 15% deviation. (authors)

  8. Couple stress fluid flow in a rotating channel with peristalsis

    Science.gov (United States)

    Abd elmaboud, Y.; Abdelsalam, Sara I.; Mekheimer, Kh. S.

    2018-04-01

    This article describes a new model for obtaining closed-form semi-analytical solutions of peristaltic flow induced by sinusoidal wave trains propagating with constant speed on the walls of a two-dimensional rotating infinite channel. The channel rotates with a constant angular speed about the z - axis and is filled with couple stress fluid. The governing equations of the channel deformation and the flow rate inside the channel are derived using the lubrication theory approach. The resulting equations are solved, using the homotopy perturbation method (HPM), for exact solutions to the longitudinal velocity distribution, pressure gradient, flow rate due to secondary velocity, and pressure rise per wavelength. The effect of various values of physical parameters, such as, Taylor's number and couple stress parameter, together with some interesting features of peristaltic flow are discussed through graphs. The trapping phenomenon is investigated for different values of parameters under consideration. It is shown that Taylor's number and the couple stress parameter have an increasing effect on the longitudinal velocity distribution till half of the channel, on the flow rate due to secondary velocity, and on the number of closed streamlines circulating the bolus.

  9. Void fraction calculation in a channel containing boiling coolant

    International Nuclear Information System (INIS)

    Norelli, F.

    1978-01-01

    The problem of void fraction calculation was studied for a channel containing boiling coolant, when a slip ratio correlation is used. Use of fitting (e.g. polinomial or rational algebraic) for slip ratio correlation and the characteristic method are proposed in this work. In this way we are reduced to some elementary quadrature problem. Another problem discussed in the present work concerns what we must consider as ''initial condition'' in any initial value problem, in order to take into account different error distributions in steady state and in successive time-dependent calculations

  10. Mechanism of electromechanical coupling in voltage-gated potassium channels

    Directory of Open Access Journals (Sweden)

    Rikard eBlunck

    2012-09-01

    Full Text Available Voltage-gated ion channels play a central role in the generation of action potentials in the nervous system. They are selective for one type of ion – sodium, calcium or potassium. Voltage-gated ion channels are composed of a central pore that allows ions to pass through the membrane and four peripheral voltage sensing domains that respond to changes in the membrane potential. Upon depolarization, voltage sensors in voltage-gated potassium channels (Kv undergo conformational changes driven by positive charges in the S4 segment and aided by pairwise electrostatic interactions with the surrounding voltage sensor. Structure-function relations of Kv channels have been investigated in detail, and the resulting models on the movement of the voltage sensors now converge to a consensus; the S4 segment undergoes a combined movement of rotation, tilt and vertical displacement in order to bring 3-4 e+ each through the electric field focused in this region. Nevertheless, the mechanism by which the voltage sensor movement leads to pore opening, the electromechanical coupling, is still not fully understood. Thus, recently, electromechanical coupling in different Kv channels has been investigated with a multitude of techniques including electrophysiology, 3D crystal structures, fluorescence spectroscopy and molecular dynamics simulations. Evidently, the S4-S5 linker, the covalent link between the voltage sensor and pore, plays a crucial role. The linker transfers the energy from the voltage sensor movement to the pore domain via an interaction with the S6 C-termini, which are pulled open during gating. In addition, other contact regions have been proposed. This review aims to provide (i an in-depth comparison of the molecular mechanisms of electromechanical coupling in different Kv channels; (ii insight as to how the voltage sensor and pore domain influence one another; and (iii theoretical predictions on the movement of the cytosolic face of the KV channels

  11. Calculation of coupling factor for the heterogeneous accelerating structure

    International Nuclear Information System (INIS)

    Bian Xiaohao; Chen Huaibi; Zheng Shuxin

    2006-01-01

    The converging part of electron accelerator is designed to converge the phase of injecting electrons, improving the beam quality of the accelerator. It is very crucial to calculate the coupling factor between cavities and to design the geometry structure of the coupling irises. By the E module of code MAFIA, the authors calculate the frequency of every single resonant cavity and the two eigenfrequencies of two-cavitiy line. Then we get the coupling factor between the two cavities. This method can be used to design the geometry structure of the coupling isises between every two cavities. Compared to experiment, the results of the method is very accurate. (authors)

  12. Schematic large-dimension coupled-channel study of strong inelastic excitations to high-lying states in colliding nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Kamimura, M. [Rijksuniversiteit Groningen (Netherlands). Kernfysisch Versneller Inst.; Nakano, M.; Yahiro, M.; Ikegami, H.; Muraoka, M. [eds.

    1980-01-01

    A mechanism of the strong inelastic excitation of colliding nuclei (e.g. deep inelastic heavy-ion collision) was studied in a schematic way based on a coupled channel (CC) framework. The purpose of this work is to see the gross behavior of the inelastic excitation strength versus epsilon (i.e. energy spectrum) for the assumed specific types of CC potentials between a large number of inelastic channels. Schematic large dimension CC calculation was considered rather than small-dimension CC calculation. The coupled N + 1 equations can be reduced to uncoupled N + 1 equations through the wellknown unitary transformation. An interesting case is that there exists strong channel independent coupling between any pair of the channels, all of which are almost degenerate in internal energy as compared with incoming c.m. energy. It was found that inelastic scattering hardly occurred while the collision was almost confined to the elastic component. The numerical calculation of S-matrix was carried out. Other cases, such as zero CC potential, the coupling between inelastic channel and entrance channel, and the case that the thickness of the coupling was changed, were investigated. As the results of the present study, it can be said that this CC coupling model may be useful for discussing continuum-continuum interactions in a breakup reaction by simulating the continuum states with many channels made discrete.

  13. Extensions to the coupling coefficient calculations for muon telescopes

    Energy Technology Data Exchange (ETDEWEB)

    Baker, C P; Humble, J E [Tasmania Univ., Sandy Bay (Australia). Dept. of Physics; Duldig, M L [Dept. of the Arts, Sport, the Environment, Tourism and Territories, Hobart (Australia). Antarctic Div.

    1989-01-01

    The calculation of coupling coefficients for muon telescopes has previously used interpolation from a limited set of asymptotic directions of arrival of primary particles. Furthermore, these calculations have not incorporated curvature of the atmosphere and thus diverge from the true response at zenith angles greater than about 75 degrees. The necessary extensions to calculate coupling coefficients at arbitrary zenith angles are given, including an improved method of incorporating the asymptotic directions of the primary particles. It is shown, using this method, that certain coupling coefficients are highly sensitive to small changes in asymptotic directions for some telescope configurations. 10 refs., 1 fig., 3 tabs.

  14. Extensions to the coupling coefficient calculations for muon telescopes

    International Nuclear Information System (INIS)

    Baker, C.P.; Humble, J.E.; Duldig, M.L.

    1989-01-01

    The calculation of coupling coefficients for muon telescopes has previously used interpolation from a limited set of asymptotic directions of arrival of primary particles. Furthermore, these calculations have not incorporated curvature of the atmosphere and thus diverge from the true response at zenith angles greater than about 75 degrees. The necessary extensions to calculate coupling coefficients at arbitrary zenith angles are given, including an improved method of incorporating the asymptotic directions of the primary particles. It is shown, using this method, that certain coupling coefficients are highly sensitive to small changes in asymptotic directions for some telescope configurations. 10 refs., 1 fig., 3 tabs

  15. Calculation of ionization within the close-coupling formalism

    International Nuclear Information System (INIS)

    Bray, I.; Fursa, D.V.

    1996-05-01

    A method for calculation of differential ionization cross sections from theories that use the close-coupling expansions for the total wave functions is presented. It is shown how from a single such calculation elastic, excitation, and ionization cross sections may be extracted using solely the T-matrix elements arising from solution of the coupled equations. To demonstrate the applicability of this formalism, the convergent close-coupling (CCC) theory is systematically applied at incident energies of 150-600 eV to the calculation of e-He ionization. Comparison with available measurements is generally very good. 50 refs., 17 figs

  16. The calculation of Feshbach resonances using coupled propagator equations

    International Nuclear Information System (INIS)

    Zhan, Hongbin; Zhang, Yinchun; Winkler, P.

    1994-01-01

    A coupled channel theory of resonances has been formulated within the propagator approach of man-body theory and applied to the 1s3s 2 resonance of e-helium scattering. This system has previously been studied both experimentally and theoretically. These results for the width of the resonance agree well with these earlier findings

  17. Coupling of SK channels, L-type Ca2+ channels, and ryanodine receptors in cardiomyocytes.

    Science.gov (United States)

    Zhang, Xiao-Dong; Coulibaly, Zana A; Chen, Wei Chun; Ledford, Hannah A; Lee, Jeong Han; Sirish, Padmini; Dai, Gu; Jian, Zhong; Chuang, Frank; Brust-Mascher, Ingrid; Yamoah, Ebenezer N; Chen-Izu, Ye; Izu, Leighton T; Chiamvimonvat, Nipavan

    2018-03-16

    Small-conductance Ca 2+ -activated K + (SK) channels regulate the excitability of cardiomyocytes by integrating intracellular Ca 2+ and membrane potentials on a beat-to-beat basis. The inextricable interplay between activation of SK channels and Ca 2+ dynamics suggests the pathology of one begets another. Yet, the exact mechanistic underpinning for the activation of cardiac SK channels remains unaddressed. Here, we investigated the intracellular Ca 2+ microdomains necessary for SK channel activation. SK currents coupled with Ca 2+ influx via L-type Ca 2+ channels (LTCCs) continued to be elicited after application of caffeine, ryanodine or thapsigargin to deplete SR Ca 2+ store, suggesting that LTCCs provide the immediate Ca 2+ microdomain for the activation of SK channels in cardiomyocytes. Super-resolution imaging of SK2, Ca v 1.2 Ca 2+ channel, and ryanodine receptor 2 (RyR2) was performed to quantify the nearest neighbor distances (NND) and localized the three molecules within hundreds of nanometers. The distribution of NND between SK2 and RyR2 as well as SK2 and Ca v 1.2 was bimodal, suggesting a spatial relationship between the channels. The activation mechanism revealed by our study paved the way for the understanding of the roles of SK channels on the feedback mechanism to regulate the activities of LTCCs and RyR2 to influence local and global Ca 2+ signaling.

  18. Effects of couple stresses in MHD channel flow

    International Nuclear Information System (INIS)

    Soundalgekar, V.M.; Aranake, R.N.

    1977-01-01

    An analysis of fully developed MHD channel flow of an electrically conducting incompressible fluid, taking into account the couple stresses, is carried out. Exact solutions are derived for velocity profiles, current density, skin-friction and coefficient of mass flux. They are influenced by the magnetic field, the loading parameter k, and the non-dimensional parameter (a=b 1 /lambda). Their variations with respect to M, k and a are represented graphically, this is followed by a physical discussion. It is observed that the couple stresses are more effective in the presence of a very weak magnetic field. (Auth.)

  19. Numerical calculation of radiation pattern of plasma channel antenna

    International Nuclear Information System (INIS)

    Xia Xinren; Yin Chengyou

    2010-01-01

    The idea of plasma channel antenna (PCA) for high power microwave weapon is presented in this paper. The radiation pattern of PCA is calculated. The directivity functions of general antenna are derived. The near electromagnetic model of PCA is created based on physical circumstances. The electromagnetic fields of PCA and surrounding air in cylindrical coordinate are given. The dispersion equation of PCA is deduced by applying the boundary conditions of electromagnetic fields. The surface wave vector of PCA is achieved. The variations of radiation characteristic with plasma density, antenna length and antenna radius are emphatically discussed. The controllability of PCA's radiation patterns is confirmed. (authors)

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

    International Nuclear Information System (INIS)

    Masili, Mauro; Groote, J.J. de

    2004-01-01

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

  1. Electron - A fortran programme for the coupled channel calculation of nuclear electromagnetic (e,e') form factors and cross sections in the self-consistent random-phase approximation

    International Nuclear Information System (INIS)

    Cavinato, M.; Marangoni, M.; Saruis, A.M.

    1984-01-01

    Description is given of the Electron programme for IBM 370/168 computer, written in Fortran 4. language. The programme calculates (e,e') cross-sections and longitudinal/transverse form factors for closed shell nuclei in the framework of a self-consistent RPA theory

  2. Coupling Algorithms for Calculating Sensitivities of Population Balances

    International Nuclear Information System (INIS)

    Man, P. L. W.; Kraft, M.; Norris, J. R.

    2008-01-01

    We introduce a new class of stochastic algorithms for calculating parametric derivatives of the solution of the space-homogeneous Smoluchowski's coagulation equation. Currently, it is very difficult to produce low variance estimates of these derivatives in reasonable amounts of computational time through the use of stochastic methods. These new algorithms consider a central difference estimator of the parametric derivative which is calculated by evaluating the coagulation equation at two different parameter values simultaneously, and causing variance reduction by maximising the covariance between these. The two different coupling strategies ('Single' and 'Double') have been compared to the case when there is no coupling ('Independent'). Both coupling algorithms converge and the Double coupling is the most 'efficient' algorithm. For the numerical example chosen we obtain a factor of about 100 in efficiency in the best case (small system evolution time and small parameter perturbation).

  3. Coupling structure calculations for ion cyclotron heating of Tore Supra

    International Nuclear Information System (INIS)

    Bannelier, P.

    1986-12-01

    Two structures are studied: antennas and waveguides. After some recalls on transmission lines with losses, the theory is applied to antennas with inner adaptation: the problem is to calculate the impedance necessary for complete adaptation of antenna to the power line and the generator. The Faraday screen role is detailed and studied: the per-unit length loss resistance due to ohmic losses in the screen which lower the plasma-coupled maximum power. Waveguide coupling theory is also presented. Coupling between wave guide and plasma is evaluated [fr

  4. Dirac potentials in a coupled channel approach to inelastic scattering

    International Nuclear Information System (INIS)

    Mishra, V.K.; Clark, B.C.; Cooper, E.D.; Mercer, R.L.

    1990-01-01

    It has been shown that there exist transformations that can be used to change the Lorentz transformation character of potentials, which appear in the Dirac equation for elastic scattering. We consider the situation for inelastic scattering described by coupled channel Dirac equations. We examine a two-level problem where both the ground and excited states are assumed to have zero spin. Even in this simple case we have not found an appropriate transformation. However, if the excited state has zero excitation energy it is possible to find a transformation

  5. Coupled-channel analysis of nucleon scattering from 40Ca

    International Nuclear Information System (INIS)

    Delaroche, J.P.; Honore, G.M.; Tornow, W.; Walter, R.L.

    1985-05-01

    Differential cross sections and analyzing powers for neutron scattering from 40 Ca have been measured at TUNL in the 10-17 MeV energy range. These measurements and other σ(theta) and σsub(T) measurements, as well as available 40 Ca+p data, have been combined together in a coupled-channel analysis in order to trace the properties (energy dependencies, spin-orbit potentials, deformation parameters) of the nucleon + 40 Ca potential up to 80 MeV

  6. Coupled-channel analysis of nucleon scattering from 40Ca

    International Nuclear Information System (INIS)

    Delaroche, J.-P.; Honore, G.M.; Tornow, W.; Walter, R.L.

    1986-01-01

    Differential cross sections and analyzing powers for neutron scattering from 40 Ca have been measured at TUNL in the 10-17 MeV energy range. These measurements and other σ(theta) and σsub(T) measurements, as well as available 40 Ca+p data, have been combined together in a coupled-channel analysis in order to trace the properties (energy dependencies, spin-orbit potentials, deformation parameters) of the nucleon + 40 Ca potential up to 80 MeV. (author)

  7. Coupled channel theory of pion--deuteron reaction applied to threshold scattering

    International Nuclear Information System (INIS)

    Mizutani, T.; Koltun, D.S.

    1977-01-01

    Scattering and absorption of pions by a nuclear target are treated together in a coupled channel theory. The theory is developed explicitly for the problem of pion scattering and absorption by a deuteron. The equations are presented in terms of the integral equations of three-body scattering theory. The method is then applied in an approximate from to calculate the contribution of pion absorption to the scattering length for pion--deuteron scattering. The sensitivity of the calculated results to the model assumptions and approximations is investigated

  8. Finite volume thermal-hydraulics and neutronics coupled calculations - 15300

    International Nuclear Information System (INIS)

    Araujo Silva, V.; Campagnole dos Santos, A.A.; Mesquit, A.Z.; Bernal, A.; Miro, R.; Verdu, G.; Pereira, C.

    2015-01-01

    The computational power available nowadays allows the coupling of neutronics and thermal-hydraulics codes for reactor studies. The present methodology foresees at least one constraint to the separated codes in order to perform coupled calculations: both codes must use the same geometry, however, meshes can be different for each code as long as the internal surfaces stays the same. Using the finite volume technique, a 3D diffusion nodal code was implemented to deal with neutron transport. This code can handle non-structured meshes which allows for complicated geometries calculations and therefore more flexibility. A computational fluid dynamics (CFD) code was used in order to obtain the same level of details for the thermal hydraulics calculations. The chosen code is OpenFOAM, an open-source CFD tool. Changes in OpenFOAM allow simple coupled calculations of a PWR fuel rod with neutron transport code. OpenFOAM sends coolant density information and fuel temperature to the neutron transport code that sends back power information. A mapping function is used to average values when one node in one side corresponds to many nodes in the other side. Data is exchanged between codes by library calls. As the results of a fuel rod calculations progress, more complicated and processing demanding geometries will be simulated, aiming to the simulation of a real scale PWR fuel assembly

  9. DYNREL - the reference calculation (coupled code utilization on analysis of RIA-transient)

    International Nuclear Information System (INIS)

    Strmensky, C.; Darilek, P.

    2003-01-01

    DYNREL is coupled code, comprising DYN3D and RELAP5 programs. The coupled code has been developed during four years. Now DYNREL is tested on selected RIA and thermo-hydraulic transient calculations. This material describes some results from selected RIA transient calculation (initiated by control rod movement). DYNREL modelled the whole nuclear reactors. The core is modeled as 313 or 349 independent thermo-hydraulic channels with 10 or 20 axial layers. Thermo-hydraulic part contains about 700 components that covered the six loops' model of nuclear power plant in detail. The calculated results are compared with DYN3D/M3, DYN3D/H1.1 results (Authors)

  10. Coupled Model of channels in parallel and neutron kinetics in two dimensions

    International Nuclear Information System (INIS)

    Cecenas F, M.; Campos G, R.M.; Valle G, E. del

    2004-01-01

    In this work an arrangement of thermohydraulic channels is presented that represent those four quadrants of a nucleus of reactor type BWR. The channels are coupled to a model of neutronic in two dimensions that allow to generate the radial profile of power of the reactor. Nevertheless that the neutronic pattern is of two dimensions, it is supplemented with axial additional information when considering the axial profiles of power for each thermo hydraulic channel. The stationary state is obtained the one it imposes as frontier condition the same pressure drop for all the channels. This condition is satisfied to iterating on the flow of coolant in each channel to equal the pressure drop in all the channels. This stationary state is perturbed later on when modifying the values for the effective sections corresponding to an it assembles. The calculation in parallel of the neutronic and the thermo hydraulic is carried out with Vpm (Virtual parallel machine) by means of an outline teacher-slave in a local net of computers. (Author)

  11. Importance of channel coupling for very large angle proton-nucleus scattering and the failure of the optical model

    International Nuclear Information System (INIS)

    Amado, R.D.; Sparrow, D.A.

    1984-01-01

    The importance of inelastic channels in proton-nucleus scattering grows with momentum transfer, q, so that for large q coupled channels are required. This happens when the elastic and inelastic cross sections become comparable. We incorporate these ideas in a simple analytic framework to explain the large angle p- 208 Pb elastic scattering data at 800 MeV for which standard optical model calculations have failed completely

  12. Coupled MCNP - SAS-SFR calculations for sodium fast reactor core at steady-state - 15460

    International Nuclear Information System (INIS)

    Ponomarev, A.; Travleev, A.; Pfrang, W.; Sanchez, V.

    2015-01-01

    The prediction of core parameters at steady state is the first step when studying core accident transient behaviour. At this step thermal hydraulics (TH) and core geometry parameters are calculated corresponding to initial operating conditions. In this study we present the coupling of the SAS-SFR code to the Monte-Carlo neutron transport code MCNP at steady state together with application to the European Sodium Fast Reactor (ESFR). The SAS-SFR code employs a multi-channel core representation where each channel represents subassemblies with similar power, thermal-hydraulics and pin mechanics conditions. For every axial node of every channel the individual geometry and material compositions parameters are calculated in accord with power and cooling conditions. This requires supplying the SAS-SFR-code with nodal power values which should be calculated by neutron physics code with given realistic core parameters. In the conventional approach the neutron physics model employs some core averaged TH and geometry data (fuel temperature, coolant density, core axial and radial expansion). In this study we organize a new approach coupling the MCNP neutron physics models and the SAS-SFR models, so that calculations of power can be improved by using distributed core parameters (TH and geometry) taken from SAS-SFR. The MCNP code is capable to describe cores with distributed TH parameters and even to model non-uniform axial expansion of fuel subassemblies. In this way, core TH and geometrical data calculated by SAS-SFR are taken into account accurately in the neutronics model. The coupling implementation is done by data exchange between two codes with help of processing routines managed by driver routine. Currently it is model-specific and realized for the ESFR 'Reference Oxide' core. The Beginning-Of-Life core state is considered with 10 channel representation for fuel subassemblies. For this model several sets of coupled calculations are performed, in which different

  13. Optimised Iteration in Coupled Monte Carlo - Thermal-Hydraulics Calculations

    Science.gov (United States)

    Hoogenboom, J. Eduard; Dufek, Jan

    2014-06-01

    This paper describes an optimised iteration scheme for the number of neutron histories and the relaxation factor in successive iterations of coupled Monte Carlo and thermal-hydraulic reactor calculations based on the stochastic iteration method. The scheme results in an increasing number of neutron histories for the Monte Carlo calculation in successive iteration steps and a decreasing relaxation factor for the spatial power distribution to be used as input to the thermal-hydraulics calculation. The theoretical basis is discussed in detail and practical consequences of the scheme are shown, among which a nearly linear increase per iteration of the number of cycles in the Monte Carlo calculation. The scheme is demonstrated for a full PWR type fuel assembly. Results are shown for the axial power distribution during several iteration steps. A few alternative iteration method are also tested and it is concluded that the presented iteration method is near optimal.

  14. Calculations on seismic coupling of underground explosions in salt

    International Nuclear Information System (INIS)

    Heusinkveld, M.E.

    1981-01-01

    This report details the results of a theoretical study of seismic coupling and decoupling of underground explosions in a salt medium. A series of chemical and nuclear explosions was carried out years ago in salt domes for the Cowboy and the Dribble programs to provide experimental data on seismic coupling for both tamped explosions and explosions in cavities. The Cowboy program consisted of a series of chemical explosions, and the Dribble program consisted of the tamped nuclear Salmon event, the Sterling nuclear event in the Salmon cavity, and an associated site calibration effort. This report presents the results of extensive computer calculations, which are in satisfactory agreement with the experimental data. The calculations were extended to give general results on seismic coupling in salt. The measure of seismic coupling for most of this work was the residual reduced displacement potential (residual RDP). The decoupling associated with a shot in a cavity was expressed as the ratio of the resulting residual RDP to that of an equal-sized tamped shot

  15. Multi-channels coupling-induced pattern transition in a tri-layer neuronal network

    Science.gov (United States)

    Wu, Fuqiang; Wang, Ya; Ma, Jun; Jin, Wuyin; Hobiny, Aatef

    2018-03-01

    Neurons in nerve system show complex electrical behaviors due to complex connection types and diversity in excitability. A tri-layer network is constructed to investigate the signal propagation and pattern formation by selecting different coupling channels between layers. Each layer is set as different states, and the local kinetics is described by Hindmarsh-Rose neuron model. By changing the number of coupling channels between layers and the state of the first layer, the collective behaviors of each layer and synchronization pattern of network are investigated. A statistical factor of synchronization on each layer is calculated. It is found that quiescent state in the second layer can be excited and disordered state in the third layer is suppressed when the first layer is controlled by a pacemaker, and the developed state is dependent on the number of coupling channels. Furthermore, the collapse in the first layer can cause breakdown of other layers in the network, and the mechanism is that disordered state in the third layer is enhanced when sampled signals from the collapsed layer can impose continuous disturbance on the next layer.

  16. Near-Barrier Fusion of Heavy Nuclei. Coupling of the Channels

    CERN Document Server

    Zagrebaev, V I

    2003-01-01

    The problem of quantum description of near-barrier fusion of heavy nuclei taking place under strong coupling of relative motion with rotation of deformed nuclei and with dynamic deformations of their surfaces is studied in the paper. A new effective method is proposed for numerical solution of a set of coupled Schrodinger equations with boundary conditions corresponding to a full absorption of the flux penetrated through the multi-dimensional Coulomb barrier. The method has no limitation on the number of coupled channels and allows one to calculate fusion cross-sections of very heavy nuclei used for synthesis of super-heavy elements. A combined analysis of the multi-dimensional potential energy surface relief and the multi-channel wave function in the vicinity of the Coulomb barrier gives a clear interpretation of near-barrier fusion dynamics. Comparison with experimental data and with semi-empirical model calculations is performed. The computing codes are allocated at the web-server http://nrv.jinr.ru/nrv/ w...

  17. Optimization of Training Signal Transmission for Estimating MIMO Channel under Antenna Mutual Coupling Conditions

    Directory of Open Access Journals (Sweden)

    Xia Liu

    2010-01-01

    Full Text Available This paper reports investigations on the effect of antenna mutual coupling on performance of training-based Multiple-Input Multiple-Output (MIMO channel estimation. The influence of mutual coupling is assessed for two training-based channel estimation methods, Scaled Least Square (SLS and Minimum Mean Square Error (MMSE. It is shown that the accuracy of MIMO channel estimation is governed by the sum of eigenvalues of channel correlation matrix which in turn is influenced by the mutual coupling in transmitting and receiving array antennas. A water-filling-based procedure is proposed to optimize the training signal transmission to minimize the MIMO channel estimation errors.

  18. A ligand channel through the G protein coupled receptor opsin.

    Directory of Open Access Journals (Sweden)

    Peter W Hildebrand

    Full Text Available The G protein coupled receptor rhodopsin contains a pocket within its seven-transmembrane helix (TM structure, which bears the inactivating 11-cis-retinal bound by a protonated Schiff-base to Lys296 in TM7. Light-induced 11-cis-/all-trans-isomerization leads to the Schiff-base deprotonated active Meta II intermediate. With Meta II decay, the Schiff-base bond is hydrolyzed, all-trans-retinal is released from the pocket, and the apoprotein opsin reloaded with new 11-cis-retinal. The crystal structure of opsin in its active Ops* conformation provides the basis for computational modeling of retinal release and uptake. The ligand-free 7TM bundle of opsin opens into the hydrophobic membrane layer through openings A (between TM1 and 7, and B (between TM5 and 6, respectively. Using skeleton search and molecular docking, we find a continuous channel through the protein that connects these two openings and comprises in its central part the retinal binding pocket. The channel traverses the receptor over a distance of ca. 70 A and is between 11.6 and 3.2 A wide. Both openings are lined with aromatic residues, while the central part is highly polar. Four constrictions within the channel are so narrow that they must stretch to allow passage of the retinal beta-ionone-ring. Constrictions are at openings A and B, respectively, and at Trp265 and Lys296 within the retinal pocket. The lysine enforces a 90 degrees elbow-like kink in the channel which limits retinal passage. With a favorable Lys side chain conformation, 11-cis-retinal can take the turn, whereas passage of the all-trans isomer would require more global conformational changes. We discuss possible scenarios for the uptake of 11-cis- and release of all-trans-retinal. If the uptake gate of 11-cis-retinal is assigned to opening B, all-trans is likely to leave through the same gate. The unidirectional passage proposed previously requires uptake of 11-cis-retinal through A and release of photolyzed all

  19. Criticality calculations in reactor accelerator coupling experiment (Race)

    International Nuclear Information System (INIS)

    Reda, M.A.; Spaulding, R.; Hunt, A.; Harmon, J.F.; Beller, D.E.

    2005-01-01

    A Reactor Accelerator Coupling Experiment (RACE) is to be performed at the Idaho State University Idaho Accelerator Center (IAC). The electron accelerator is used to generate neutrons by inducing Bremsstrahlung photon-neutron reactions in a Tungsten- Copper target. This accelerator/target system produces a source of ∼1012 n/s, which can initiate fission reactions in the subcritical system. This coupling experiment between a 40-MeV electron accelerator and a subcritical system will allow us to predict and measure coupling efficiency, reactivity, and multiplication. In this paper, the results of the criticality and multiplication calculations, which were carried out using the Monte Carlo radiation transport code MCNPX, for different coupling design options are presented. The fuel plate arrangements and the surrounding tank dimensions have been optimized. Criticality using graphite instead of water for reflector/moderator outside of the core region has been studied. The RACE configuration at the IAC will have a criticality (k-effective) of about 0,92 and a multiplication of about 10. (authors)

  20. A relativistic point coupling model for nuclear structure calculations

    International Nuclear Information System (INIS)

    Buervenich, T.; Maruhn, J.A.; Madland, D.G.; Reinhard, P.G.

    2002-01-01

    A relativistic point coupling model is discussed focusing on a variety of aspects. In addition to the coupling using various bilinear Dirac invariants, derivative terms are also included to simulate finite-range effects. The formalism is presented for nuclear structure calculations of ground state properties of nuclei in the Hartree and Hartree-Fock approximations. Different fitting strategies for the determination of the parameters have been applied and the quality of the fit obtainable in this model is discussed. The model is then compared more generally to other mean-field approaches both formally and in the context of applications to ground-state properties of known and superheavy nuclei. Perspectives for further extensions such as an exact treatment of the exchange terms using a higher-order Fierz transformation are discussed briefly. (author)

  1. Implicit thermohydraulic coupling of two-phause flow calculations

    International Nuclear Information System (INIS)

    Lekach, S.; Kaufman, J.M.

    1980-01-01

    A numerical scheme that implicitly couples the hydraulic variables with thermal variables during a one or two-phase transient calculation in a one-dimensional pipe is presented. The transients are performed to achieve a steady-state condition. It is shown that by preserving the strong interdependence that exists between the hydraulic and thermal variables with an implicit flux treatment, it is possible to achieve a greater degree of numerical stability and in less computer time than with an explicit treatment. The method is slightly more complex but the large time step advantage more than pays for the overhead

  2. Convergent close-coupling calculations of electron-hydrogen scattering

    International Nuclear Information System (INIS)

    Bray, Igor; Stelbovics, A.T.

    1992-04-01

    The convergence of the close-coupling formalism is studied by expanding the target states in an orthogonal L 2 Laguerre basis. The theory is without approximation and convergence is established by simply increasing the basis size. The convergent elastic, 2s, and 2p differential cross sections, spin asymmetries, and angular correlation parameters for the 2p excitation at 35, 54.4, and 100 eV are calculated. Integrated and total cross sections as well as T-matrix elements for the first five partial waves are also given. 30 refs., 3 tabs., 9 figs

  3. A microcomputer program for coupled cycle burnup calculations

    International Nuclear Information System (INIS)

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

    1986-01-01

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

  4. High-accuracy coupled cluster calculations of atomic properties

    Energy Technology Data Exchange (ETDEWEB)

    Borschevsky, A. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel and Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland (New Zealand); Yakobi, H.; Eliav, E.; Kaldor, U. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv (Israel)

    2015-01-22

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.

  5. High-accuracy coupled cluster calculations of atomic properties

    International Nuclear Information System (INIS)

    Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.

    2015-01-01

    The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm −1 , the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues

  6. Sub-channel/system coupled code development and its application to SCWR-FQT loop

    International Nuclear Information System (INIS)

    Liu, X.J.; Cheng, X.

    2015-01-01

    Highlights: • A coupled code is developed for SCWR accident simulation. • The feasibility of the code is shown by application to SCWR-FQT loop. • Some measures are selected by sensitivity analysis. • The peak cladding temperature can be reduced effectively by the proposed measures. - Abstract: In the frame of Super-Critical Reactor In Pipe Test Preparation (SCRIPT) project in China, one of the challenge tasks is to predict the transient performance of SuperCritical Water Reactor-Fuel Qualification Test (SCWR-FQT) loop under some accident conditions. Several thermal–hydraulic codes (system code, sub-channel code) are selected to perform the safety analysis. However, the system code cannot simulate the local behavior of the test bundle, and the sub-channel code is incapable of calculating the whole system behavior of the test loop. Therefore, to combine the merits of both codes, and minimizes their shortcomings, a coupled sub-channel and system code system is developed in this paper. Both of the sub-channel code COBRA-SC and system code ATHLET-SC are adapted to transient analysis of SCWR. Two codes are coupled by data transfer and data adaptation at the interface. In the new developed coupled code, the whole system behavior including safety system characteristic is analyzed by system code ATHLET-SC, whereas the local thermal–hydraulic parameters are predicted by the sub-channel code COBRA-SC. The codes are utilized to get the local thermal–hydraulic parameters in the SCWR-FQT fuel bundle under some accident case (e.g. a flow blockage during LOCA). Some measures to mitigate the accident consequence are proposed by the sensitivity study and trialed to demonstrate their effectiveness in the coupled simulation. The results indicate that the new developed code has good feasibility to transient analysis of supercritical water-cooled test. And the peak cladding temperature caused by blockage in the fuel bundle can be reduced effectively by the safety measures

  7. Sub-channel/system coupled code development and its application to SCWR-FQT loop

    Energy Technology Data Exchange (ETDEWEB)

    Liu, X.J., E-mail: xiaojingliu@sjtu.edu.cn [School of Nuclear Science and Engineering, Shanghai Jiao Tong University, 800 Dong Chuan Road, Shanghai 200240 (China); Cheng, X. [Institute of Fusion and Reactor Technology, Karlsruhe Institute of Technology, Vincenz-Prießnitz-Str. 3, 76131 Karlsruhe (Germany)

    2015-04-15

    Highlights: • A coupled code is developed for SCWR accident simulation. • The feasibility of the code is shown by application to SCWR-FQT loop. • Some measures are selected by sensitivity analysis. • The peak cladding temperature can be reduced effectively by the proposed measures. - Abstract: In the frame of Super-Critical Reactor In Pipe Test Preparation (SCRIPT) project in China, one of the challenge tasks is to predict the transient performance of SuperCritical Water Reactor-Fuel Qualification Test (SCWR-FQT) loop under some accident conditions. Several thermal–hydraulic codes (system code, sub-channel code) are selected to perform the safety analysis. However, the system code cannot simulate the local behavior of the test bundle, and the sub-channel code is incapable of calculating the whole system behavior of the test loop. Therefore, to combine the merits of both codes, and minimizes their shortcomings, a coupled sub-channel and system code system is developed in this paper. Both of the sub-channel code COBRA-SC and system code ATHLET-SC are adapted to transient analysis of SCWR. Two codes are coupled by data transfer and data adaptation at the interface. In the new developed coupled code, the whole system behavior including safety system characteristic is analyzed by system code ATHLET-SC, whereas the local thermal–hydraulic parameters are predicted by the sub-channel code COBRA-SC. The codes are utilized to get the local thermal–hydraulic parameters in the SCWR-FQT fuel bundle under some accident case (e.g. a flow blockage during LOCA). Some measures to mitigate the accident consequence are proposed by the sensitivity study and trialed to demonstrate their effectiveness in the coupled simulation. The results indicate that the new developed code has good feasibility to transient analysis of supercritical water-cooled test. And the peak cladding temperature caused by blockage in the fuel bundle can be reduced effectively by the safety measures

  8. Methodology for calculating shear stress in a meandering channel

    Science.gov (United States)

    Kyung-Seop Sin; Christopher I. Thornton; Amanda L. Cox; Steven R. Abt

    2012-01-01

    Natural channels never stop changing their geomorphic characteristics. Natural alluvial streams are similar to living creatures because they generate water flow, develop point bars, alter bed profile, scour the bed, erode the bank, and cause other phenomena in the stream system. The geomorphic changes in a natural system lead to a wide array of research worldwide,...

  9. K Lambda and K Sigma photoproduction in a coupled-channels framework

    NARCIS (Netherlands)

    Usov, A; Scholten, O

    A coupled-channels analysis, based on the K-matrix approach, is presented for photo-induced kaon production. It is shown that channel coupling effects are large and should not be ignored. The importance of contact terms in the analysis, associated with short-range correlations, is pointed out. The

  10. Coupled Tort-TD/CTF Capability for high-fidelity LWR core calculations - 321

    International Nuclear Information System (INIS)

    Christienne, M.; Avramova, M.; Perin, Y.; Seubert, A.

    2010-01-01

    This paper describes the developed coupling scheme between TORT-TD and CTF. TORT-TD is a time-dependent 3D discrete ordinates neutron transport code. TORT-TD is utilized for high-fidelity reactor core neutronics calculations while CTF is providing the thermal-hydraulics feedback information. CTF is an improved version of the advanced thermal-hydraulic sub-channel code COBRA-TF, which is widely used for best-estimate evaluations of LWR safety margins. CTF is a transient code based on a separated flow representation of the two-phase flow. The coupled code TORT-TD/CTF allows 3D pin-by-pin analyses of transients in few energy groups and anisotropic scattering by solving the time-dependent transport equation using the unconditionally stable implicit method. Steady-state and transient test cases, based on the OECD/NRC PWR MOX/UO 2 Core Transient Benchmark, have been calculated. The steady state cases are based on a quarter core model while the transient test case models a control rod ejection transient in a small PWR mini-core fuel assembly arrangement. The obtained results with TORT-TD/CTF are verified by a code-to-code comparison with the previously developed NEM/CTF and TORT-TD/ATHLET coupled code systems. The performed comparative analysis indicates the applicability and high-fidelity potential of the TORT-TD/CTF coupling. (authors)

  11. Heavy-ion fusion: Channel-coupling effects, the barrier penetration model, and the threshold anomaly for heavy-ion potentials

    International Nuclear Information System (INIS)

    Satchler, G.R.; Nagarajan, M.A.; Lilley, J.S.; Thompson, I.J.

    1987-01-01

    We study the formal structure of the influence of channel coupling on near- and sub-barrier fusion. The reduction to a one-channel description is studied, with emphasis on the channel-coupling effects being manifest primarily as an energy dependence (the ''threshold anomaly'') of the real nuclear potential. The relation to the barrier penetration model is examined critically. The results of large-scale coupled-channel calculations are used as ''data'' to illustrate the discussion. Particular emphasis is placed on the importance of reproducing correctly the partial-wave (or ''spin'') distributions. The simple barrier penetration model is found to be adequate to exhibit the strong enhancements due to channel couplings when the threshold anomaly is taken into account, although there may be important corrections due to the long-ranged peripheral absorption, especially from Coulomb excitation. copyright 1987 Academic Press, Inc

  12. Numerical calculation of beam coupling impedances in synchrotron accelerators

    International Nuclear Information System (INIS)

    Haenichen, Lukas

    2016-01-01

    Beams of charged particles are of interest in various fields of research including particle and nuclear physics, material and medical science and many more. In synchrotron accelerators the accelerating section is passed periodically. A closed loop trajectory is enforced, by increasing the frequency of the accelerating electric field and the magnitude of the dipolar magnetic guide field synchronously. A synchrotron therefore consists of a circular assembly of various beamline elements which serve the purposes of accelerating and guiding the particle beam. For the flawless operation of such a machine it has to be assured that the particles perform a controlled motion along predefined trajectories. Amongst others, the fulfillment of the corresponding stability criteria is in close conjuction with the so-called beam coupling impedances which are an important figure of merit for collective effects in synchrotron accelerators. This work focuses on analytical and numerical methods for the calculation of beam coupling impedances. One of the primary objectives is to gain a better understanding of the electrodynamics related to charged particle beams, furthermore to recapitulate the mathematical description of charged particle beams in both time and frequency domain and finally establish the links between actual physics and numerical modeling. Analytical methods are usually restricted to symmetrical geometry and may solely serve for the approximate determination of the field distribution in real geometries or to validate certain numerical methods. More accurate prognosis is only possible with three-dimensional simulation models. Numerical simulation techniques have been established in the second half of the last century accompanying the evolution of many particle accelerators. Classical time domain codes were the prevailing simulation tools where the actual process of the particle motion sequence is reproduced. For the present case of a heavy ion synchrotron accelerator

  13. Numerical calculation of beam coupling impedances in synchrotron accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Haenichen, Lukas

    2016-07-01

    Beams of charged particles are of interest in various fields of research including particle and nuclear physics, material and medical science and many more. In synchrotron accelerators the accelerating section is passed periodically. A closed loop trajectory is enforced, by increasing the frequency of the accelerating electric field and the magnitude of the dipolar magnetic guide field synchronously. A synchrotron therefore consists of a circular assembly of various beamline elements which serve the purposes of accelerating and guiding the particle beam. For the flawless operation of such a machine it has to be assured that the particles perform a controlled motion along predefined trajectories. Amongst others, the fulfillment of the corresponding stability criteria is in close conjuction with the so-called beam coupling impedances which are an important figure of merit for collective effects in synchrotron accelerators. This work focuses on analytical and numerical methods for the calculation of beam coupling impedances. One of the primary objectives is to gain a better understanding of the electrodynamics related to charged particle beams, furthermore to recapitulate the mathematical description of charged particle beams in both time and frequency domain and finally establish the links between actual physics and numerical modeling. Analytical methods are usually restricted to symmetrical geometry and may solely serve for the approximate determination of the field distribution in real geometries or to validate certain numerical methods. More accurate prognosis is only possible with three-dimensional simulation models. Numerical simulation techniques have been established in the second half of the last century accompanying the evolution of many particle accelerators. Classical time domain codes were the prevailing simulation tools where the actual process of the particle motion sequence is reproduced. For the present case of a heavy ion synchrotron accelerator

  14. Channel Capacity Calculation at Large SNR and Small Dispersion within Path-Integral Approach

    Science.gov (United States)

    Reznichenko, A. V.; Terekhov, I. S.

    2018-04-01

    We consider the optical fiber channel modelled by the nonlinear Shrödinger equation with additive white Gaussian noise. Using Feynman path-integral approach for the model with small dispersion we find the first nonzero corrections to the conditional probability density function and the channel capacity estimations at large signal-to-noise ratio. We demonstrate that the correction to the channel capacity in small dimensionless dispersion parameter is quadratic and positive therefore increasing the earlier calculated capacity for a nondispersive nonlinear optical fiber channel in the intermediate power region. Also for small dispersion case we find the analytical expressions for simple correlators of the output signals in our noisy channel.

  15. Coupled Calculations in Helical Steam Generator: Validation on Legacy Data

    Energy Technology Data Exchange (ETDEWEB)

    Merzari, E. [Argonne National Lab. (ANL), Argonne, IL (United States); Yuan, Haomin [Argonne National Lab. (ANL), Argonne, IL (United States); Kraus, A. [Argonne National Lab. (ANL), Argonne, IL (United States); Solberg, Jerome [Argonne National Lab. (ANL), Argonne, IL (United States); Ferencz, Robert M. [Argonne National Lab. (ANL), Argonne, IL (United States)

    2016-09-30

    programs, especially at the design stage. Over the past five years, the Reactor Product Line has developed the integrated multi-physics code suite SHARP. The goal of developing such a tool is to perform multi-physics neutronics, thermal/fluid, and structural mechanics modeling of the components inside the full reactor core or portions of it with a user-specified fidelity. In particular SHARP contains high-fidelity single-physics codes Diablo for structural mechanics and Nek5000 for fluid mechanics calculations. Both codes are state-of-the-art, highly scalable tools that have been extensively validated. These tools form a strong basis on which to build a flow-induced vibration modeling capability. In this report we discuss one-way coupled calculations performed with Nek5000 and Diablo aimed at simulating available FIV experiments in helical steam generators in the turbulent buffeting regime. In this regime one-way coupling is judged sufficient because the pressure loads do not cause substantial displacements. It is also the most common source of vibration in helical steam generators at the low flows expected in integral PWRs. The legacy data is obtained from two datasets developed at Argonne and B&W.

  16. Channel coupling in A(e,e N)B reactions

    CERN Document Server

    Kell, J

    1999-01-01

    The sensitivity of momentum distributions, recoil polarization observables, and response functions for nucleon knockout by polarized electron scattering to channel coupling in final-state interactions is investigated using a model in which both the distorting and the coupling potentials are constructed by folding density-dependent nucleon-nucleon effective interactions with nuclear transition densities. Elastic reorientation, inelastic scattering, and charge exchange are included for all possible couplings within the model space. Calculations for sup 1 sup 6 O are presented for 200 and 433 MeV ejectile energies, corresponding to proposed experiments at MAMI and TJNAF, and for sup 1 sup 2 C at 70 and 270 MeV, corresponding to experiments at NIKHEF and MIT-Bates. The relative importance of charge exchange decreases as the ejectile energy increases, but remains significant for 200 MeV. Both proton and neutron knockout cross sections for large recoil momenta, p sub m greater than 300 MeV/c, are substantially affe...

  17. Estimating Total Fusion Cross Sections by Using a Coupled-Channel Method

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Ki-Seok; Cheoun, Myung-Ki [Soongsil University, Seoul (Korea, Republic of); Kim, K. S. [Korea Aerospace University, Koyang (Korea, Republic of); Kim, T. H.; So, W. Y. [Kangwon National University at Dogye, Samcheok (Korea, Republic of)

    2017-01-15

    We calculate the total fusion cross sections for the {sup 6}He + {sup 209}Bi, {sup 6}Li + {sup 209}Bi,{sup 9}Be + {sup 208}Pb, {sup 10}Be + {sup 209}Bi, and {sup 11}Li + {sup 208}Pb systems by using a coupled-channel (CC) method and compare the results with the experimental data. In the CC approach for the total fusion cross sections, we exploit a globally determined Wood-Saxon potential with Aky¨uz-Winther parameters and couplings of the ground state to the low-lying excited states in the projectile and the target nuclei. The total fusion cross sections obtained with the CC are compared with those obtained without the CC couplings. The latter approach is tantamount to a one-dimensional barrier penetration model. Finally, our approach is applied to understand new data for the {sup 11}Li+{sup 208}Pb system. Possible ambiguities inherent in those approaches are discussed in detail for further applications to the fusion system of halo and/or neutron-rich nuclei.

  18. Tetraquark candidate Zc(3900 from coupled-channel scattering - how to extract hadronic interactions? -

    Directory of Open Access Journals (Sweden)

    Ikeda Yoichi

    2018-01-01

    On the basis of the HAL QCD method, the structure of the tetraquark candidate Zc(3900, which was experimentally reported in e+e- collisions, is studied by the s-wave two-meson coupled-channel scattering. The results show that the Zc(3900 is not a conventional resonance but a threshold cusp. A semi-phenomenological analysis with the coupled-channel interaction to the experimentally observed decay mode is also presented to confirm the conclusion.

  19. G-protein-coupled inward rectifier potassium channels involved in corticostriatal presynaptic modulation.

    Science.gov (United States)

    Meneses, David; Mateos, Verónica; Islas, Gustavo; Barral, Jaime

    2015-09-01

    Presynaptic modulation has been associated mainly with calcium channels but recent data suggests that inward rectifier potassium channels (K(IR)) also play a role. In this work we set to characterize the role of presynaptic K(IR) channels in corticostriatal synaptic transmission. We elicited synaptic potentials in striatum by stimulating cortical areas and then determined the synaptic responses of corticostriatal synapsis by using paired pulse ratio (PPR) in the presence and absence of several potassium channel blockers. Unspecific potassium channels blockers Ba(2+) and Cs(+) reduced the PPR, suggesting that these channels are presynaptically located. Further pharmacological characterization showed that application of tertiapin-Q, a specific K(IR)3 channel family blocker, also induced a reduction of PPR, suggesting that K(IR)3 channels are present at corticostriatal terminals. In contrast, exposure to Lq2, a specific K(IR)1.1 inward rectifier potassium channel, did not induce any change in PPR suggesting the absence of these channels in the presynaptic corticostriatal terminals. Our results indicate that K(IR)3 channels are functionally expressed at the corticostriatal synapses, since blockage of these channels result in PPR decrease. Our results also help to explain how synaptic activity may become sensitive to extracellular signals mediated by G-protein coupled receptors. A vast repertoire of receptors may influence neurotransmitter release in an indirect manner through regulation of K(IR)3 channels. © 2015 Wiley Periodicals, Inc.

  20. Putative Structural and Functional Coupling of the Mitochondrial BKCa Channel to the Respiratory Chain.

    Directory of Open Access Journals (Sweden)

    Piotr Bednarczyk

    Full Text Available Potassium channels have been found in the inner mitochondrial membranes of various cells. These channels regulate the mitochondrial membrane potential, the matrix volume and respiration. The activation of these channels is cytoprotective. In our study, the single-channel activity of a large-conductance Ca(2+-regulated potassium channel (mitoBKCa channel was measured by patch-clamping mitoplasts isolated from the human astrocytoma (glioblastoma U-87 MG cell line. A potassium-selective current was recorded with a mean conductance of 290 pS in symmetrical 150 mM KCl solution. The channel was activated by Ca(2+ at micromolar concentrations and by the potassium channel opener NS1619. The channel was inhibited by paxilline and iberiotoxin, known inhibitors of BKCa channels. Western blot analysis, immuno-gold electron microscopy, high-resolution immunofluorescence assays and polymerase chain reaction demonstrated the presence of the BKCa channel β4 subunit in the inner mitochondrial membrane of the human astrocytoma cells. We showed that substrates of the respiratory chain, such as NADH, succinate, and glutamate/malate, decrease the activity of the channel at positive voltages. This effect was abolished by rotenone, antimycin and cyanide, inhibitors of the respiratory chain. The putative interaction of the β4 subunit of mitoBKCa with cytochrome c oxidase was demonstrated using blue native electrophoresis. Our findings indicate possible structural and functional coupling of the mitoBKCa channel with the mitochondrial respiratory chain in human astrocytoma U-87 MG cells.

  1. Irradiation of diffusion couples U-Mo/Al. Thermal calculation

    International Nuclear Information System (INIS)

    Fortis, Ana M.; Mirandou, Monica; Denis, Alicia C.

    2004-01-01

    The development of new low enrichment fuel elements for research reactors has lead to obtaining a number of compounds and alloys where the decrease in the enrichment is compensated by a higher uranium density in the fuel material. This has been achieved in particular with the uranium silicides dispersed in an aluminum matrix, where uranium densities about 4.8 g/cm 3 have been reached. Among the diverse candidate alloys, those of U-Mo with molybdenum content in the range 6 to 10 w % can yield, upon dispersion, to uranium densities of about 8 g/cm 3 . The first irradiation experiments employing these alloys in fuel plates, either dispersed in Al or monolithic revealed certain phenomena which are worthy of further studies. Failures have been detected apparently due to the formation of reaction products between the fissile material and the aluminum matrix, which exhibit a poor irradiation behavior. An experiment was designed which final purpose is to irradiate diffusion couples U-Mo/Al in the RA-3 reactor and to analyze the interaction zone at the working temperatures of the fuel elements. A simple device was built consisting of two Al 6063 blocks which press the U-Mo sample in between, located in an Al capsule. The ensemble is placed in a tube, which can be filled with different gases and introduced in the reactor. For safety reasons temperature predictions are necessary before performing the experiment. To this end, the COSMOS code was used. As a preliminary step and in order to test to exactness of the numerical estimations, two irradiations were performed in the RA-1 reactor with He and N 2 as transference gases. The agreement between the measured and calculated temperatures was good, particularly in the case of He and, along with the numerical predictions for the RA-3 reactor, provides a reliable basis to proceed with the following steps. (author)

  2. Calculation of control rod oscillations in a hexagonal flow channel by means of the non-stationary pressure distribution around the rods

    International Nuclear Information System (INIS)

    Grunwald, G.; Mueller, E.

    1983-08-01

    For the computation of control rod oscillations in a flow channel we set up the differential equations for the non-stationary pressure distribution around the control elements which are coupled with the motion equations of the rods. The equation system is solved by means of a finite difference method. An example shows the efficiency of the numerical calculation procedure. (author)

  3. New singularities in nonrelativistic coupled channel scattering. II. Fourth order

    International Nuclear Information System (INIS)

    Khuri, N.N.; Tsun Wu, T.

    1997-01-01

    We consider a two-channel nonrelativistic potential scattering problem, and study perturbation theory in fourth order for the forward amplitude. The main result is that the new singularity demonstrated in second order in the preceding paper I also occurs at the same point in fourth order. Its strength is again that of a pole. copyright 1997 The American Physical Society

  4. Modeling satellite-Earth quantum channel downlinks with adaptive-optics coupling to single-mode fibers

    Science.gov (United States)

    Gruneisen, Mark T.; Flanagan, Michael B.; Sickmiller, Brett A.

    2017-12-01

    The efficient coupling of photons from a free-space quantum channel into a single-mode optical fiber (SMF) has important implications for quantum network concepts involving SMF interfaces to quantum detectors, atomic systems, integrated photonics, and direct coupling to a fiber network. Propagation through atmospheric turbulence, however, leads to wavefront errors that degrade mode matching with SMFs. In a free-space quantum channel, this leads to photon losses in proportion to the severity of the aberration. This is particularly problematic for satellite-Earth quantum channels, where atmospheric turbulence can lead to significant wavefront errors. This report considers propagation from low-Earth orbit to a terrestrial ground station and evaluates the efficiency with which photons couple either through a circular field stop or into an SMF situated in the focal plane of the optical receiver. The effects of atmospheric turbulence on the quantum channel are calculated numerically and quantified through the quantum bit error rate and secure key generation rates in a decoy-state BB84 protocol. Numerical simulations include the statistical nature of Kolmogorov turbulence, sky radiance, and an adaptive-optics system under closed-loop control.

  5. Subconductance states of mitochondrial chloride channels: implication for functionally-coupled tetramers.

    Science.gov (United States)

    Tomasek, Milan; Misak, Anton; Grman, Marian; Tomaskova, Zuzana

    2017-08-01

    Recently, it has been discovered that isoforms of intracellular chloride channels (CLIC) are present in cardiac mitochondria. By reconstituting rat cardiac mitochondrial chloride channels into bilayer lipid membranes, we detected three equally separated subconductance states with conductance increment of 45 pS and < 2% occupancy. The observed rare events of channel decomposition into substates, accompanied by disrupted gating, provide an insight into channel quaternary structure. Our findings suggest that the observed channels work as four functionally coupled subunits with synchronized gating. We discuss the putative connection of channel activity from native mitochondria with the recombinant CLIC channels. However, conclusive evidence is needed to prove this connection. © 2017 Federation of European Biochemical Societies.

  6. Channel coupling in heavy quarkonia: Energy levels, mixing, widths, and new states

    International Nuclear Information System (INIS)

    Danilkin, I. V.; Simonov, Yu. A.

    2010-01-01

    The mechanism of channel coupling via decay products is used to study energy shifts, level mixing as well as the possibility of new near-threshold resonances in cc, bb systems. The Weinberg eigenvalue method is formulated in the multichannel problems, which allows one to describe coupled-channel resonances and wave functions in a unitary way, and to predict new states due to channel coupling. Realistic wave functions for all single-channel states and decay matrix elements computed earlier are exploited, and no new fitting parameters are involved. Examples of level shifts, widths, and mixings are presented; the dynamical origin of X(3872) and the destiny of the single-channel 2 3 P 1 (cc) state are clarified. As a result a sharp and narrow peak in the state with quantum numbers J PC =1 ++ is found at 3.872 GeV, while the single-channel resonance originally around 3.940 GeV becomes increasingly broad and disappears with growing coupling to open channels.

  7. 9Be scattering with microscopic wave functions and the continuum-discretized coupled-channel method

    Science.gov (United States)

    Descouvemont, P.; Itagaki, N.

    2018-01-01

    We use microscopic 9Be wave functions defined in a α +α +n multicluster model to compute 9Be+target scattering cross sections. The parameter sets describing 9Be are generated in the spirit of the stochastic variational method, and the optimal solution is obtained by superposing Slater determinants and by diagonalizing the Hamiltonian. The 9Be three-body continuum is approximated by square-integral wave functions. The 9Be microscopic wave functions are then used in a continuum-discretized coupled-channel (CDCC) calculation of 9Be+208Pb and of 9Be+27Al elastic scattering. Without any parameter fitting, we obtain a fair agreement with experiment. For a heavy target, the influence of 9Be breakup is important, while it is weaker for light targets. This result confirms previous nonmicroscopic CDCC calculations. One of the main advantages of the microscopic CDCC is that it is based on nucleon-target interactions only; there is no adjustable parameter. The present work represents a first step towards more ambitious calculations involving heavier Be isotopes.

  8. The Effect of Extending the Length of the Coupling Coils in a Muon Ionization Cooling Channel

    International Nuclear Information System (INIS)

    Green, Michael A.

    2007-01-01

    RF cavities are used to re-accelerate muons that have been cooled by absorbers that are in low beta regions of a muon ionization cooling channel. A superconducting coupling magnet (or magnets) are around or among the RF cavities of a muon ionization-cooling channel. The field from the magnet guides the muons so that they are kept within the iris of the RF cavities that are used to accelerate the muons. This report compares the use of a single short coupling magnet with an extended coupling magnet that has one or more superconducting coils as part of a muon-cooling channel of the same design as the muon ionization cooling experiment (MICE). Whether the superconducting magnet is short and thick or long and this affects the magnet stored energy and the peak field in the winding. The magnetic field distribution also affects is the muon beam optics in the cooling cell of a muon cooling channel

  9. Resonant excitation of coupled Rayleigh waves in a short and narrow fluid channel clad between two identical metal plates

    Directory of Open Access Journals (Sweden)

    Victor M. García-Chocano

    2011-12-01

    Full Text Available Transmission of ultrasonic waves through a slit between two water immersed brass plates is studied for sub-wavelength plate thicknesses and slit apertures. Extraordinary high absorption is observed at discrete frequencies corresponding to resonant excitation of Rayleigh waves on the both sides of the channel. The coupling of the Rayleigh waves occurs through the fluid and the corresponding contribution to the dispersion has been theoretically derived and also experimentally confirmed. Symmetric and anti-symmetric modes are predicted but only the symmetric mode resonances have been observed. It follows from the dispersion equation that the coupled Rayleigh waves cannot be excited in a channel with apertures less than the critical one. The calculated critical aperture is in a good agreement with the measured acoustic spectra. These findings could be applied to design a broadband absorptive metamaterial.

  10. PIP2 mediates functional coupling and pharmacology of neuronal KCNQ channels

    DEFF Research Database (Denmark)

    Kim, Robin Y; Pless, Stephan A; Kurata, Harley T

    2017-01-01

    Retigabine (RTG) is a first-in-class antiepileptic drug that suppresses neuronal excitability through the activation of voltage-gated KCNQ2-5 potassium channels. Retigabine binds to the pore-forming domain, causing a hyperpolarizing shift in the voltage dependence of channel activation. To elucid......Retigabine (RTG) is a first-in-class antiepileptic drug that suppresses neuronal excitability through the activation of voltage-gated KCNQ2-5 potassium channels. Retigabine binds to the pore-forming domain, causing a hyperpolarizing shift in the voltage dependence of channel activation....... These findings reveal an important role for PIP2 in coupling retigabine binding to altered VSD function. We identify a polybasic motif in the proximal C terminus of retigabine-sensitive KCNQ channels that contributes to VSD-pore coupling via PIP2, and thereby influences the unique gating effects of retigabine....

  11. Coupled-Channel Analysis of the X(3872)

    International Nuclear Information System (INIS)

    Coito, S.; Rupp, G.; Beveren, E. van

    2010-01-01

    The X(3872) is studied as an axial-vector charmonium state in the multichannel framework of the Resonance-Spectrum Expansion quark-meson model, previously applied to a variety of other puzzling mesonic resonances. Included are the open-charm pseudoscalar-vector and vector-vector channels, the most important of which is the S-wave D *0 (bar)D 0 + D *0 D 0 (bar) channel, which practically coincides with the X(3872) structure. The two free parameters of the model are tuned so as to roughly reproduce the χ c1 (3511) mass as well as the enhancement just above the D *0 (bar)D 0 /D *0 D 0 threshold. The present model is able to describe the shape of the latter data quite well. However, as no dynamical resonance pole is found, the X(3872) and X(3940) cannot be reproduced simultaneously, at this stage. A possible further improvement is discussed. (author)

  12. Detailed channel thermal-hydraulic calculation of nuclear reactor fuel assemblies

    International Nuclear Information System (INIS)

    Zhukov, A.V.; Sorokin, A.P.; Ushakov, P.A.; Yur'ev, Yu.S.

    1981-01-01

    The system of equations of mass balance, quantity of motion and energy used in calculation of nuclear reactor fuel assemblies is obtained. The equation system is obtained on the base of integral equations of hydrodynamics interaction in assemblies of smooth fuel elements and fuel elements with wire packing. The calculation results of coolant heating distributions by the fast reactor assembly channels are presented. The analysis of the results obtained shows that interchannel exchange essentially uniforms the coolant heating distribution in the peripheral range of the assembly but it does not remove non-uniformity caused by power distribution non-uniformity in the cross section. Geometry of the peripheral assembly range plays an essential role in the heating distribution. Change of the calculation gap between the peripheral fuel elements and assembly shells can result either in superheating or in subcooling in the peripheral channels relatively to joint internal channels of the assembly. Heat supply to the coolant passing through interassembly gaps decreases temperature in the assembly periphery and results in the increase of temperature non-uniformity by the perimeter of peripheral fuel elements. It is concluded that the applied method of the channel-by-channel calculation is ef-- fective in thermal-physical calculation of nuclear reactor fuel assemblies and it permits to solve a wide range of problems [ru

  13. Analytical scheme calculations of angular momentum coupling and recoupling coefficients

    Science.gov (United States)

    Deveikis, A.; Kuznecovas, A.

    2007-03-01

    We investigate the Scheme programming language opportunities to analytically calculate the Clebsch-Gordan coefficients, Wigner 6j and 9j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The considered coefficients are calculated by a direct evaluation of the sum formulas. The calculation results for large values of quantum angular momenta were compared with analogous calculations with FORTRAN and Java programming languages.

  14. Analytical scheme calculations of angular momentum coupling and recoupling coefficients

    International Nuclear Information System (INIS)

    Deveikis, A.; Kuznecovas, A.

    2007-01-01

    We investigate the Scheme programming language opportunities to analytically calculate the Clebsch-Gordan coefficients, Wigner 6j and 9j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The considered coefficients are calculated by a direct evaluation of the sum formulas. The calculation results for large values of quantum angular momenta were compared with analogous calculations with FORTRAN and Java programming languages

  15. On-line coupling of sample preconcentration by LVSEP with gel electrophoretic separation on T-channel chips.

    Science.gov (United States)

    Kitagawa, Fumihiko; Kinami, Saeko; Takegawa, Yuuki; Nukatsuka, Isoshi; Sueyoshi, Kenji; Kawai, Takayuki; Otsuka, Koji

    2017-01-01

    To achieve an on-line coupling of the sample preconcentration by a large-volume sample stacking with an electroosmotic flow pump (LVSEP) with microchip gel electrophoresis (MCGE), a sample solution, a background solution for LVSEP and a sieving solution for MCGE were loaded in a T-form channel and three reservoirs on PDMS microchips. By utilizing the difference in the flow resistance of the two channels, a low-viscosity sample and a viscous polymer solution were easily introduced into the LVSEP and MCGE channels, respectively. Fluorescence imaging of the sequential LVSEP-MCGE processes clearly demonstrated that a faster stacking of anionic fluorescein and successive introduction into the MCGE channel can be carried out on the T-channel chip. To evaluate the preconcentration performance, a conventional MCZE analysis of fluorescein on the cross-channel chip was compared with LVSEP-MCGE on the short T-channel chip, and as a result that the value of sensitive enhancement factor (SEF) was estimated to be 370. The repeatability of the peak height was good with the RSD value of 3.2%, indicating the robustness of the enrichment performance. In the successive LVSEP-MCGE analysis of φX174/HaeIII digest, the DNA fragments were well enriched to a sharp peak in the LVSEP channel, and they were separated in the MCGE channel, whose electropherogram was well-resembled with that in the conventional MCGE. The values of SEF for the DNA fragments were calculated to be ranging from 74 to 108. Thus, the successive LVSEP-MCGE analysis was effective for both preconcentrating and separating DNA fragments. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Exploratory study of possible resonances in heavy meson - heavy baryon coupled-channel interactions

    Science.gov (United States)

    Shen, Chao-Wei; Rönchen, Deborah; Meißner, Ulf-G.; Zou, Bing-Song

    2018-01-01

    We use a unitary coupled-channel model to study the \\bar{{{D}}}{{{Λ }}}{{c}}-\\bar{{{D}}}{{{Σ }}}{{c}} interactions. In our calculation, SU(3) flavor symmetry is applied to determine the coupling constants. Several resonant and bound states with different spin and parity are dynamically generated in the mass range of the recently observed pentaquarks. The approach is also extended to the hidden beauty sector to study the {{B}}{{{Λ }}}{{b}}-{{B}}{{{Σ }}}{{b}} interactions. As the b-quark mass is heavier than the c-quark mass, there are more resonances observed for the {{B}}{{{Λ }}}{{b}}-{{B}}{{{Σ }}}{{b}} interactions and they are more tightly bound. Supported by DFG and NSFC through funds provided to the Sino-German CRC 110 “Symmetry and the Emergence of Structure in QCD” (NSFC 11621131001, DFG TR110), as well as an NSFC fund (11647601). The work of UGM was also supported by the CAS President’s International Fellowship Initiative (PIFI) (2017VMA0025)

  17. Super-pixel extraction based on multi-channel pulse coupled neural network

    Science.gov (United States)

    Xu, GuangZhu; Hu, Song; Zhang, Liu; Zhao, JingJing; Fu, YunXia; Lei, BangJun

    2018-04-01

    Super-pixel extraction techniques group pixels to form over-segmented image blocks according to the similarity among pixels. Compared with the traditional pixel-based methods, the image descripting method based on super-pixel has advantages of less calculation, being easy to perceive, and has been widely used in image processing and computer vision applications. Pulse coupled neural network (PCNN) is a biologically inspired model, which stems from the phenomenon of synchronous pulse release in the visual cortex of cats. Each PCNN neuron can correspond to a pixel of an input image, and the dynamic firing pattern of each neuron contains both the pixel feature information and its context spatial structural information. In this paper, a new color super-pixel extraction algorithm based on multi-channel pulse coupled neural network (MPCNN) was proposed. The algorithm adopted the block dividing idea of SLIC algorithm, and the image was divided into blocks with same size first. Then, for each image block, the adjacent pixels of each seed with similar color were classified as a group, named a super-pixel. At last, post-processing was adopted for those pixels or pixel blocks which had not been grouped. Experiments show that the proposed method can adjust the number of superpixel and segmentation precision by setting parameters, and has good potential for super-pixel extraction.

  18. Double-Nanodomain Coupling of Calcium Channels, Ryanodine Receptors, and BK Channels Controls the Generation of Burst Firing.

    Science.gov (United States)

    Irie, Tomohiko; Trussell, Laurence O

    2017-11-15

    Action potentials clustered into high-frequency bursts play distinct roles in neural computations. However, little is known about ionic currents that control the duration and probability of these bursts. We found that, in cartwheel inhibitory interneurons of the dorsal cochlear nucleus, the likelihood of bursts and the interval between their spikelets were controlled by Ca 2+ acting across two nanodomains, one between plasma membrane P/Q Ca 2+ channels and endoplasmic reticulum (ER) ryanodine receptors and another between ryanodine receptors and large-conductance, voltage- and Ca 2+ -activated K + (BK) channels. Each spike triggered Ca 2+ -induced Ca 2+ release (CICR) from the ER immediately beneath somatic, but not axonal or dendritic, plasma membrane. Moreover, immunolabeling demonstrated close apposition of ryanodine receptors and BK channels. Double-nanodomain coupling between somatic plasma membrane and hypolemmal ER cisterns provides a unique mechanism for rapid control of action potentials on the millisecond timescale. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Kv7.1 ion channels require a lipid to couple voltage sensing to pore opening.

    Science.gov (United States)

    Zaydman, Mark A; Silva, Jonathan R; Delaloye, Kelli; Li, Yang; Liang, Hongwu; Larsson, H Peter; Shi, Jingyi; Cui, Jianmin

    2013-08-06

    Voltage-gated ion channels generate dynamic ionic currents that are vital to the physiological functions of many tissues. These proteins contain separate voltage-sensing domains, which detect changes in transmembrane voltage, and pore domains, which conduct ions. Coupling of voltage sensing and pore opening is critical to the channel function and has been modeled as a protein-protein interaction between the two domains. Here, we show that coupling in Kv7.1 channels requires the lipid phosphatidylinositol 4,5-bisphosphate (PIP2). We found that voltage-sensing domain activation failed to open the pore in the absence of PIP2. This result is due to loss of coupling because PIP2 was also required for pore opening to affect voltage-sensing domain activation. We identified a critical site for PIP2-dependent coupling at the interface between the voltage-sensing domain and the pore domain. This site is actually a conserved lipid-binding site among different K(+) channels, suggesting that lipids play an important role in coupling in many ion channels.

  20. Application of the pertubation theory to a two channels model for sensitivity calculations in PWR cores

    International Nuclear Information System (INIS)

    Oliveira, A.C.J.G. de; Andrade Lima, F.R. de

    1989-01-01

    The present work is an application of the perturbation theory (Matricial formalism) to a simplified two channels model, for sensitivity calculations in PWR cores. Expressions for some sensitivity coefficients of thermohydraulic interest were developed from the proposed model. The code CASNUR.FOR was written in FORTRAN to evaluate these sensitivity coefficients. The comparison between results obtained from the matrical formalism of pertubation theory with those obtained directly from the two channels model, makes evident the efficiency and potentiality of this perturbation method for nuclear reactor cores sensitivity calculations. (author) [pt

  1. Study of doubly excited states of H- and He in the coupled-channel hypersperical adiabatic approach

    International Nuclear Information System (INIS)

    Abrashkevich, A.G.; Abrashkevich, D.G.; Vinitskij, S.I.; Kaschiev, M.S.; Puzynin, I.V.

    1989-01-01

    Doubly excited states (DES) of H - and He are investigated within the coupled-channel hyperspherical adiabatic (HSA) approach. Influence of the angular and radial electron correlations on the rate of convergence of the values of the potential curves and matrix elements of radial coupling is studied numerically. The scheme based on molecular classification of the HSA basis states is used for the classification of DES. The results of the multichannel calculations of 1 S e and 1 P 0 DES of H - and He below the second threshold are presented. The obtained results are compared with other calculations and experiment. The region of applicability of the adiabatic approximation is discussed. 75 refs.; 10 tabs

  2. Strongly coupled gauge theories: What can lattice calculations teach us?

    CERN Multimedia

    CERN. Geneva

    2015-01-01

    Electroweak symmetry breaking and the dynamical origin of the Higgs boson are central questions today. Strongly coupled systems predicting the Higgs boson as a bound state of a new gauge-fermion interaction are candidates to describe beyond Standard Model physics. The phenomenologically viable models are strongly coupled, near the conformal boundary, requiring non-perturbative studies to reveal their properties. Lattice studies show that many of the beyond-Standard Model candidates have a relatively light isosinglet scalar state that is well separated from the rest of the spectrum. When the scale is set via the vev of electroweak symmetry breaking, a 2 TeV vector resonance appears to be a general feature of many of these models with several other resonances that are not much heavier.

  3. Single- and coupled-channel radial inverse scattering with supersymmetric transformations

    International Nuclear Information System (INIS)

    Baye, Daniel; Sparenberg, Jean-Marc; Pupasov-Maksimov, Andrey M; Samsonov, Boris F

    2014-01-01

    The present status of the three-dimensional inverse-scattering method with supersymmetric transformations is reviewed for the coupled-channel case. We first revisit in a pedagogical way the single-channel case, where the supersymmetric approach is shown to provide a complete, efficient and elegant solution to the inverse-scattering problem for the radial Schrödinger equation with short-range interactions. A special emphasis is put on the differences between conservative and non-conservative transformations, i.e. transformations that do or do not conserve the behaviour of solutions of the radial Schrödinger equation at the origin. In particular, we show that for the zero initial potential, a non-conservative transformation is always equivalent to a pair of conservative transformations. These single-channel results are illustrated on the inversion of the neutron–proton triplet eigenphase shifts for the S- and D-waves. We then summarize and extend our previous works on the coupled-channel case, i.e. on systems of coupled radial Schrödinger equations, and stress remaining difficulties and open questions of this problem by putting it in perspective with the single-channel case. We mostly concentrate on two-channel examples to illustrate general principles while keeping mathematics as simple as possible. In particular, we discuss the important difference between the equal-threshold and different-threshold problems. For equal thresholds, conservative transformations can provide non-diagonal Jost and scattering matrices. Iterations of such transformations in the two-channel case are studied and shown to lead to practical algorithms for inversion. A convenient particular technique where the mixing parameter can be fitted without modifying the eigenphases is developed with iterations of pairs of conjugate transformations. This technique is applied to the neutron–proton triplet S–D scattering matrix, for which exactly-solvable matrix potential models are constructed

  4. Isovector coupling channel and central properties of the charge density distribution in heavy spherical nuclei

    International Nuclear Information System (INIS)

    Haddad, S.

    2010-01-01

    The influence of the isovector coupling channel on the central depression parameter and the central value of the charge density distribution in heavy spherical nuclei was studied. The isovector coupling channel leads to about 50% increase of the central depression parameter, and weakens the dependency of both central depression parameter and the central density on the asymmetry, impressively contributing to the semibubble form of the charge density distribution in heavy nuclei, and increasing the probability of larger nuclei with higher proton numbers and higher neutron-to-proton ratios stable. (author)

  5. Coupled-channel equations and off-shell transformations in many-body scattering

    International Nuclear Information System (INIS)

    Cattapan, G.; Vanzani, V.

    1977-01-01

    The general structure and the basic features of several many-body coupled-channel integral equations, obtained by means of the channel coupling array device, are studied in a systematic way. Particular attention is paid to the employment of symmetric transition operators. The connection between different formulations has been clarified and the role played by some off-shell transformations for many-body transition operators has been discussed. Specific choices of the coupling scheme are considered and the corresponding coupled equations are compared with similar equations previously derived. Several sets of linear relations between transition operators have also been presented and used in a three-body context to derive uncoupled integral equations with connected kernel

  6. Temperature and Voltage Coupling to Channel Opening in Transient Receptor Potential Melastatin 8 (TRPM8)*♦

    Science.gov (United States)

    Raddatz, Natalia; Castillo, Juan P.; Gonzalez, Carlos; Alvarez, Osvaldo; Latorre, Ramon

    2014-01-01

    Expressed in somatosensory neurons of the dorsal root and trigeminal ganglion, the transient receptor potential melastatin 8 (TRPM8) channel is a Ca2+-permeable cation channel activated by cold, voltage, phosphatidylinositol 4,5-bisphosphate, and menthol. Although TRPM8 channel gating has been characterized at the single channel and macroscopic current levels, there is currently no consensus regarding the extent to which temperature and voltage sensors couple to the conduction gate. In this study, we extended the range of voltages where TRPM8-induced ionic currents were measured and made careful measurements of the maximum open probability the channel can attain at different temperatures by means of fluctuation analysis. The first direct measurements of TRPM8 channel temperature-driven conformational rearrangements provided here suggest that temperature alone is able to open the channel and that the opening reaction is voltage-independent. Voltage is a partial activator of TRPM8 channels, because absolute open probability values measured with fully activated voltage sensors are less than 1, and they decrease as temperature rises. By unveiling the fast temperature-dependent deactivation process, we show that TRPM8 channel deactivation is well described by a double exponential time course. The fast and slow deactivation processes are temperature-dependent with enthalpy changes of 27.2 and 30.8 kcal mol−1. The overall Q10 for the closing reaction is about 33. A three-tiered allosteric model containing four voltage sensors and four temperature sensors can account for the complex deactivation kinetics and coupling between voltage and temperature sensor activation and channel opening. PMID:25352597

  7. Coupled hydro-neutronic calculations for fast burst reactor accidents

    International Nuclear Information System (INIS)

    Paternoster, R.; Kimpland, R.; Jaegers, P.; McGhee, J.

    1994-01-01

    Methods are described for determining the fully coupled neutronic/hydrodynamic response of fast burst reactors (FBR) under disruptive accident conditions. Two code systems, PAD (1 -D Lagrangian) and NIKE-PAGOSA (3-D Eulerian) were used to accomplish this. This is in contrast to the typical methodology that computes these responses by either single point kinetics or in a decoupled manner. This methodology is enabled by the use of modem supercomputers (CM-200). Two examples of this capability are presented: an unreflected metal fast burst assembly, and a reflected fast burst assembly typical of the Skua or SPR-III class of fast burst reactor

  8. Coupling tests of parallel channels to modal neutronic kinetics; Pruebas de acoplamiento de canales paralelos a cinetica neutronica modal

    Energy Technology Data Exchange (ETDEWEB)

    Cecenas F, M.; Campos G, R.M. [IIE, 62490 Cuernavaca, Morelos (Mexico)]. e-mail: mcf@iie.org.mx

    2007-07-01

    In this work the initial results of the joining of an arrangement of 36 channels in parallel are studied to a modal neutronic kinetic model to represent the core of a BWR type reactor. The set of channels is obtained group the assemblies of that it consists the core in an arrangement of concentric rings, for later on to subdivide each ring in four parts to assign each segment to a quadrant of the core. The obtained channels are coupled to a modal kinetics model that considers the fundamental way and the first harmonic. The obtained solution represents the radial distribution and power azimuthal, the one which is feedback to the channels to update the thermohydraulic variables. The restriction that the pressure drop is same for each channel it is only imposed as initial condition, like part of the stationary state, and it is allowed that the pressure drop in the assemblies them it is different in each channel during a reactivity interference. For the tests to the system, it is convenient to select a relatively big core and that it operates near their stability frontier, for that the channels are dimensioning according to the case 9 of the Stability Benchmark of the Ringhals Swedish plant, organized by the Nuclear Energy Agency in 1994. In general, they reproduce the results of this benchmark, when reproducing oscillations outside of phase, with the additional results that the quadrants 1 and 2 of the core present oscillations of more width that the quadrants 3 and 4. The set group nuclear-thermohydraulics it is solved numerically by means of the outline master-slave of distributed calculation implemented by means of Parallel Virtual Machine (PVM). (Author)

  9. Comparison of different source calculations in two-nucleon channel at large quark mass

    Science.gov (United States)

    Yamazaki, Takeshi; Ishikawa, Ken-ichi; Kuramashi, Yoshinobu

    2018-03-01

    We investigate a systematic error coming from higher excited state contributions in the energy shift of light nucleus in the two-nucleon channel by comparing two different source calculations with the exponential and wall sources. Since it is hard to obtain a clear signal of the wall source correlation function in a plateau region, we employ a large quark mass as the pion mass is 0.8 GeV in quenched QCD. We discuss the systematic error in the spin-triplet channel of the two-nucleon system, and the volume dependence of the energy shift.

  10. Whole core pin-by-pin coupled neutronic-thermal-hydraulic steady state and transient calculations using COBAYA3 code

    International Nuclear Information System (INIS)

    Jimenez, J.; Herrero, J. J.; Cuervo, D.; Aragones, J. M.

    2010-10-01

    Nowadays coupled 3-dimensional neutron kinetics and thermal-hydraulic core calculations are performed by applying a radial average channel approach using a meshing of one quarter of assembly in the best case. This approach does not take into account the subchannels effects due to the averaging of the physical fields and the loose of heterogeneity in the thermal-hydraulic model. Therefore the models do not have enough resolution to predict those subchannels effects which are important for the fuel design safety margins, because it is in the local scale, where we can search the hottest pellet or the maximum heat flux. The Polytechnic University of Madrid advanced multi-scale neutron-kinetics and thermal-hydraulics methodologies being implemented in COBAYA3 include domain decomposition by alternate core dissections for the local 3-dimensional fine-mesh scale problems (pin cells/subchannels) and an analytical nodal diffusion solver for the coarse mesh scale coupled with the thermal-hydraulic using a model of one channel per assembly or per quarter of assembly. In this work, we address the domain decomposition by the alternate core dissections methodology applied to solve coupled 3-dimensional neutronic-thermal-hydraulic problems at the fine-mesh scale. The neutronic-thermal-hydraulic coupling at the cell-subchannel scale allows the treatment of the effects of the detailed thermal-hydraulic feedbacks on cross-sections, thus resulting in better estimates of the local safety margins at the pin level. (Author)

  11. Effect of the isovector coupling channel on the macroscopic part of ...

    Indian Academy of Sciences (India)

    Physics Department, Atomic Energy Commission of Syria, P.O. Box 6091, Damascus, Syria. E-mail: pscientific@aec.org.sy. MS received 10 June 2012; revised 18 October 2012; accepted 12 December 2012. Abstract. The effect of isovector coupling channel on the macroscopic part of the nuclear binding energy is studied ...

  12. Axial SPN and radial MOC coupled whole core transport calculation

    International Nuclear Information System (INIS)

    Cho, Jin-Young; Kim, Kang-Seog; Lee, Chung-Chan; Zee, Sung-Quun; Joo, Han-Gyu

    2007-01-01

    The Simplified P N (SP N ) method is applied to the axial solution of the two-dimensional (2-D) method of characteristics (MOC) solution based whole core transport calculation. A sub-plane scheme and the nodal expansion method (NEM) are employed for the solution of the one-dimensional (1-D) SP N equations involving a radial transverse leakage. The SP N solver replaces the axial diffusion solver of the DeCART direct whole core transport code to provide more accurate, transport theory based axial solutions. In the sub-plane scheme, the radial equivalent homogenization parameters generated by the local MOC for a thick plane are assigned to the multiple finer planes in the subsequent global three-dimensional (3-D) coarse mesh finite difference (CMFD) calculation in which the NEM is employed for the axial solution. The sub-plane scheme induces a much less nodal error while having little impact on the axial leakage representation of the radial MOC calculation. The performance of the sub-plane scheme and SP N nodal transport solver is examined by solving a set of demonstrative problems and the C5G7MOX 3-D extension benchmark problems. It is shown in the demonstrative problems that the nodal error reaching upto 1,400 pcm in a rodded case is reduced to 10 pcm by introducing 10 sub-planes per MOC plane and the transport error is reduced from about 150 pcm to 10 pcm by using SP 3 . Also it is observed, in the C5G7MOX rodded configuration B problem, that the eigenvalues and pin power errors of 180 pcm and 2.2% of the 10 sub-planes diffusion case are reduced to 40 pcm and 1.4%, respectively, for SP 3 with only about a 15% increase in the computing time. It is shown that the SP 5 case gives very similar results to the SP 3 case. (author)

  13. Analysis of the influences of thermal correlations on neutronic–thermohydraulic coupling calculation of SCWR

    International Nuclear Information System (INIS)

    Xu, Weifeng; Cai, Jiejin; Liu, Shichang; Tang, Qi

    2015-01-01

    Highlights: • Different thermal correlations for supercritical water are summarized. • Influences of thermal correlations on neutronic–thermohydraulic coupling calculation are analyzed. • Sensitivity analysis has been done for the thermal correlations. - Abstract: The neutronic–thermohydraulic coupling (N–T coupling) calculation is important on core design, security and stability analysis of supercritical water-coolant reactor (SCWR), and a suitable thermal correlation is also necessary for the N–T coupling calculation. In this paper, the scheme of the U.S. SCWR design and the process of the N–T coupling will be introduced as well as some of different thermal correlations firstly. Then, based on the N–T coupling system ARNT, the U.S. SCWR design is simulated to analyze the influences of thermal correlations on N–T coupling calculation of SCWR so as to find out which correlation is best. The result shows that all thermal correlations are suitable. However, using different correlations for calculation leads to a great difference in safety margin of SCWR. What's more, the Bishop and Jackson correlations are more suitable and conservative, but the Griem correlation is not very precise. And the effect of buoyancy lift makes little influence on the calculation of heat transfer of SCWR. This research is also of great significance for the further study of N–T coupling of SCWR

  14. Unidirectional photoreceptor-to-Müller glia coupling and unique K+ channel expression in Caiman retina.

    Directory of Open Access Journals (Sweden)

    Astrid Zayas-Santiago

    Full Text Available Müller cells, the principal glial cells of the vertebrate retina, are fundamental for the maintenance and function of neuronal cells. In most vertebrates, including humans, Müller cells abundantly express Kir4.1 inwardly rectifying potassium channels responsible for hyperpolarized membrane potential and for various vital functions such as potassium buffering and glutamate clearance; inter-species differences in Kir4.1 expression were, however, observed. Localization and function of potassium channels in Müller cells from the retina of crocodiles remain, hitherto, unknown.We studied retinae of the Spectacled caiman (Caiman crocodilus fuscus, endowed with both diurnal and nocturnal vision, by (i immunohistochemistry, (ii whole-cell voltage-clamp, and (iii fluorescent dye tracing to investigate K+ channel distribution and glia-to-neuron communications.Immunohistochemistry revealed that caiman Müller cells, similarly to other vertebrates, express vimentin, GFAP, S100β, and glutamine synthetase. In contrast, Kir4.1 channel protein was not found in Müller cells but was localized in photoreceptor cells. Instead, 2P-domain TASK-1 channels were expressed in Müller cells. Electrophysiological properties of enzymatically dissociated Müller cells without photoreceptors and isolated Müller cells with adhering photoreceptors were significantly different. This suggests ion coupling between Müller cells and photoreceptors in the caiman retina. Sulforhodamine-B injected into cones permeated to adhering Müller cells thus revealing a uni-directional dye coupling.Our data indicate that caiman Müller glial cells are unique among vertebrates studied so far by predominantly expressing TASK-1 rather than Kir4.1 K+ channels and by bi-directional ion and uni-directional dye coupling to photoreceptor cells. This coupling may play an important role in specific glia-neuron signaling pathways and in a new type of K+ buffering.

  15. Coupling of unidimensional neutron kinetics to thermal hydraulics in parallel channels

    International Nuclear Information System (INIS)

    Cecenas F, M.; Campos G, R.M.

    2003-01-01

    In this work the dynamic behavior of a consistent system in fifteen channels in parallel that represent the reactor core of a BWR type, coupled of a kinetic neutronic model in one dimension is studied by means of time series. The arrangement of channels is obtained collapsing the assemblies that it consists the core to an arrangement of channels prepared in straight lines, and it is coupled to the unidimensional solution of the neutron diffusion equation. This solution represents the radial power distribution, and initially the static solution is obtained to verify that the one modeling core is critic. The coupled set nuclear-thermal hydraulics it is solved numerically by means of a net of CPUs working in the outline teacher-slave by means of Parallel Virtual Machine (PVM), subject to the restriction that the pressure drop is equal for each channel, which is executed iterating on the refrigerant distribution. The channels are dimensioned according to the one Stability Benchmark of the Ringhals swedish plant, organized by the Nuclear Energy Agency in 1994. From the information of this benchmark it is obtained the axial power profile for each channel, which is assumed as invariant in the time. To obtain the time series, the system gets excited with white noise (sequence that statistically obeys to a normal distribution with zero media), so that the power generated in each channel it possesses the same ones characteristics of a typical signal obtained by means of the acquisition of those signals of neutron flux in a BWR reactor. (Author)

  16. A 1D-2D coupled SPH-SWE model applied to open channel flow simulations in complicated geometries

    Science.gov (United States)

    Chang, Kao-Hua; Sheu, Tony Wen-Hann; Chang, Tsang-Jung

    2018-05-01

    In this study, a one- and two-dimensional (1D-2D) coupled model is developed to solve the shallow water equations (SWEs). The solutions are obtained using a Lagrangian meshless method called smoothed particle hydrodynamics (SPH) to simulate shallow water flows in converging, diverging and curved channels. A buffer zone is introduced to exchange information between the 1D and 2D SPH-SWE models. Interpolated water discharge values and water surface levels at the internal boundaries are prescribed as the inflow/outflow boundary conditions in the two SPH-SWE models. In addition, instead of using the SPH summation operator, we directly solve the continuity equation by introducing a diffusive term to suppress oscillations in the predicted water depth. The performance of the two approaches in calculating the water depth is comprehensively compared through a case study of a straight channel. Additionally, three benchmark cases involving converging, diverging and curved channels are adopted to demonstrate the ability of the proposed 1D and 2D coupled SPH-SWE model through comparisons with measured data and predicted mesh-based numerical results. The proposed model provides satisfactory accuracy and guaranteed convergence.

  17. On-the-energy-shell approximation for the heavy ion couple-channels problems

    International Nuclear Information System (INIS)

    Carlson, B.V.; Hussein, M.S.

    Starting with the coupled channels equations describing multiple Coulomb excitations in heavy ion collisions an approximation scheme is developed based on replacing the channel Green's functions by their on-the-energy shell forms, which permits an exact analytic solution for the scattering matrix. The trivially equivalent Coulomb polarization potential valid for strong coupling and small energy loss in the excitation processes is constructed. This potential is seen to have a very simple r-dependence. A simple formula for the sub-barrier elastic scattering cross section is then derived both by using the WRB approximation and by summing the Born series for the T-matrix. Comparison of the two forms for the elastic cross section shows that they give almost identical numerical results in the small coupling limit only. The results are also compared with the predictions of the Alder-Winther theory. (Author) [pt

  18. Multistage Coupling of Laser-Wakefield Accelerators with Curved Plasma Channels

    Science.gov (United States)

    Luo, J.; Chen, M.; Wu, W. Y.; Weng, S. M.; Sheng, Z. M.; Schroeder, C. B.; Jaroszynski, D. A.; Esarey, E.; Leemans, W. P.; Mori, W. B.; Zhang, J.

    2018-04-01

    Multistage coupling of laser-wakefield accelerators is essential to overcome laser energy depletion for high-energy applications such as TeV-level electron-positron colliders. Current staging schemes feed subsequent laser pulses into stages using plasma mirrors while controlling electron beam focusing with plasma lenses. Here a more compact and efficient scheme is proposed to realize the simultaneous coupling of the electron beam and the laser pulse into a second stage. A partly curved channel, integrating a straight acceleration stage with a curved transition segment, is used to guide a fresh laser pulse into a subsequent straight channel, while the electrons continue straight. This scheme benefits from a shorter coupling distance and continuous guiding of the electrons in plasma while suppressing transverse beam dispersion. Particle-in-cell simulations demonstrate that the electron beam from a previous stage can be efficiently injected into a subsequent stage for further acceleration while maintaining high capture efficiency, stability, and beam quality.

  19. MCNPCX calculations of dose rates and spectra in experimental channels of the CTEx irradiating facility

    International Nuclear Information System (INIS)

    Gomes, Renato G.; Rebello, Wilson F.; Vellozo, Sergio O.; Junior, Luis M.; Vital, Helio C.; Rusin, Tiago; Silva, Ademir X.

    2013-01-01

    MCNPX simulations have been performed in order to calculate dose rates as well as spectra along the four experimental channels of the gamma irradiating facility at the Technology Center of the Brazilian Army (CTEx). Safety, operational and research requirements have led to the need to determine both the magnitude and spectra of the leaking gamma fluxes. The CTEx experimental facility is cavity type with a moveable set of 28 horizontally positioned rods, filled with Cesium-137 chloride and doubly encased in stainless steel that yields an approximately plane 42 kCi-source that provides a maximum dose rate of about 1.5 kG/h into two irradiating chambers. The channels are intended for irradiation tests outside facility. They would allow larger samples to be exposed to lower gamma dose rates under controlled conditions. Dose rates have been calculated for several positions inside the channels as well as at their exits. In addition, for purposes related to the safety of operators and personnel, the angles submitted by the exiting beams have also been evaluated as they spread when leaving the channels. All calculations have been performed by using a computational model of the CTEx facility that allows its characteristics and operation to be accurately simulated by using the Monte Carlo Method. Virtual dosimeters filled with Fricke (ferrous sulfate) were modeled and positioned throughout 2 vertical channels (top and bottom) and 2 horizontal ones (front and back) in order to map dose rates and gamma spectrum distributions. The calculations revealed exiting collimated beams in the order of tenths of Grays per minute as compared to the maximum 25 Gy / min dose rate in the irradiator chamber. In addition, the beams leaving the two vertical channels were found to exhibit a widespread cone-shaped distribution with aperture angle ranging around 85 deg. The data calculated in this work are intended for use in the design of optimized experiments (better positioning of samples and

  20. Coupled channel effects in quasi-elastic barrier distributions of 16,18O + 206Pb systems

    International Nuclear Information System (INIS)

    Jha, V.; Roy, B.J.; Parkar, V.V.; Kumawat, H.; Pal, U.K.; Pandit, S.K.; Mahata, K.; Shrivastava, A.; Mohanty, A.K.

    2013-01-01

    The fusion barrier distribution and QEBD for the 16 O + 208 Pb have been studied in great detail. The couplings due to the collective excitations of the colliding nuclei are found to have the dominant effect as deduced by the conventional coupled-channels calculations used to explain the experimental QEBD and fusion barrier distributions. In contrast, for the 18 O + 206 Pb system, the role of single neutron stripping (Q-value= -1.308 MeV) and neutron pair transfer (Q-value = + 1.917 MeV) are expected to be significant. In the present work, the QEBD measurements for the 18 O + 206 Pb system are performed for the investigation of these aspects

  1. Convergence of an L2-approach in the coupled-channels optical potential method for e-H scattering

    International Nuclear Information System (INIS)

    Bray, I.; Konovalov, D.A.; McCarthy, I.E.

    1990-08-01

    An L 2 approach to the coupled-channels optical method is studied. The investigation is done for electron-hydrogen elastic scattering at projectile energies of 30, 50, 100 and 200 eV. Weak coupling, free-particle Green's function and no exchange in Q-space are appoximations used to calculate the polarization potential. This model problem is solved exactly using actual hydrogen discrete and continuum functions. The convergence of an L 2 approach with the Laguerre basis to the exact result is investigated. It is found that a basis of 10 Laguerre functions is sufficient for convergence of approximately 5% in the polarization potential matrix elements and 2% in the differential cross sections for non-large angles. The convergence is faster for smaller energies. In general, the convergence to the exact result is slow. 12 refs., 2 tabs., 2 figs

  2. Applicability of coupled code RELAP5/GOTHIC to NPP Krsko MSLB calculation

    International Nuclear Information System (INIS)

    Keco, M.; Debrecin, N.; Grgic, D.

    2005-01-01

    Usual way to analyze Main Steam Line Break (MSLB) accident in PWR plants is to calculate core and containment responses in two separate calculations. In first calculation system code is used to address behaviour of nuclear steam supply system and containment is modelled mainly as a boundary condition. In second calculation mass and energy release data are used to perform containment analysis. Coupled code R5G realized by direct explicit coupling of system code RELAP5/MOD3.3 and containment code GOTHIC is able to perform both calculations simultaneously. In this paper R5G is applied to calculation of MSLB accident in large dry containment of NPP Krsko. Standard separate calculation is performed first and then both core and containment responses are compared against corresponding coupled code results. Two versions of GOTHIC code are used, one old ver 3.4e and the last one ver 7.2. As expected, differences between standard procedure and coupled calculations are small. The performed analyses showed that classical uncoupled approach is applicable in case of large dry containment calculation, but that new approach can bring some additional insight in understanding of the transient and that can be used as simple and reliable procedure in performing MSLB calculation without any significant calculation overhead. (author)

  3. SALLY - a computer programme for the calculation of the dynamical behaviour of a cooling channel

    International Nuclear Information System (INIS)

    Reiche, C.; Ziegenbein, D.

    1978-12-01

    This report describes the mathematical-physical fundamentals and provides a user's manual as well as some test examples for the programme SALLY. SALLY is suitable for the calculation of the dynamical behaviour of a cooling channel under following conditions: point-kinetics, heat transfer in the fuel in radial direction only, reactivity feedback, simple model of the first cooling cycle. Reactivity, coolant inlet temperature or coolant velocity can be disturbed. (author)

  4. CALCULATION METHODS OF OPTIMAL ADJUSTMENT OF CONTROL SYSTEM THROUGH DISTURBANCE CHANNEL

    Directory of Open Access Journals (Sweden)

    I. M. Golinko

    2014-01-01

    Full Text Available In the process of automatic control system debugging the great attention is paid to determining formulas’ parameters of optimal dynamic adjustment of regulators, taking into account the dynamics of Objects control. In most cases the known formulas are oriented on design of automatic control system through channel “input-output definition”. But practically in all continuous processes the main task of all regulators is stabilization of output parameters. The Methods of parameters calculation for dynamic adjustment of regulations were developed. These methods allow to optimize the analog and digital regulators, taking into account minimization of regulated influences. There were suggested to use the fact of detuning and maximum value of regulated influence. As the automatic control system optimization with proportional plus reset controllers on disturbance channel is an unimodal task, the main algorithm of optimization is realized by Hooke – Jeeves method. For controllers optimization through channel external disturbance there were obtained functional dependences of parameters calculations of dynamic proportional plus reset controllers from dynamic characteristics of Object control. The obtained dependences allow to improve the work of controllers (regulators of automatic control on external disturbance channel and so it allows to improve the quality of regulation of transient processes. Calculation formulas provide high accuracy and convenience in usage. In suggested method there are no nomographs and this fact expels subjectivity of investigation in determination of parameters of dynamic adjustment of proportional plus reset controllers. Functional dependences can be used for calculation of adjustment of PR controllers in a great range of change of dynamic characteristics of Objects control.

  5. Description of a stable scheme for steady-state coupled Monte Carlo–thermal–hydraulic calculations

    International Nuclear Information System (INIS)

    Dufek, Jan; Eduard Hoogenboom, J.

    2014-01-01

    Highlights: • A stable coupling scheme for steady-state MC–TH calculations is described. • The coupling scheme is based on the stochastic approximation method. • The neutron flux (or power) distribution is relaxed using a variable step-size. - Abstract: We provide a detailed description of a numerically stable and efficient coupling scheme for steady-state Monte Carlo neutronic calculations with thermal–hydraulic feedback. While we have previously derived and published the stochastic approximation based method for coupling the Monte Carlo criticality and thermal–hydraulic calculations, its possible implementation has not been described in a step-by-step manner. As the simple description of the coupling scheme was repeatedly requested from us, we have decided to make it available via this note

  6. An Accounting Mechanism of the Protrusion Effect in the Annular Channel When Calculating the Leontiev Tube

    Directory of Open Access Journals (Sweden)

    N. A. Kiselev

    2017-01-01

    Full Text Available The paper analyses a technique to calculate the Leontiev tube and shows that there are several ways to increase operating efficiency of this device of gas-dynamic energy separation. Application of regular relief (dimples and protrusions on the wall between supersonic and subsonic channels is one of them.Analyses the results available in publications of experimentally numerically investigated influence of semi-spherical protrusions in the slot channels on the enhancement of heat transfer and drag coefficients at various Reynolds numbers.Shows that at the laminar flow owing to semi-spherical protrusions in the slot channel a heat transfer coefficient can be 1.1‑2.6 times increased with simultaneous 1.7‑4.8 times growth of drag coefficient (as compared to the smooth channel.At transition and turbulent flows the heat transfer enhancement, because of shallow dimples (depth-to-print diameter ratio is from 0.1 to 0.25, can reach 1.1‑2.4 times, with simultaneous 1.2‑7.9 times growth of the drag coefficient (as compared to smooth channel.Using the higher protrusions can provide up to 3.0‑3.5 times heat transfer intensification, but in this case there is an outrunning growth of the drag coefficient.It is shown that the staggered array of the shallow spherical protrusions is advisable to use for heat transfer enhancement in the subsonic channel of the Leontiev tube. The shallow spherical dimples correspond to them and operate as heat transfer intensifiers in the supersonic channel.The paper proposes a mechanism that enables taking into consideration an impact of the protrusions in the slot channel on the intensification of the heat transfer and momentum processes when calculating the gas-dynamic energy separation device (Leontiev tube using the known (earlier published technique.The study has been implemented under supporting Grant no. 15-08-08428 of the Russian Foundation for Basic Research.

  7. Calculation of the Green functions by the coupling constant dispersion relations

    International Nuclear Information System (INIS)

    Bogomalny, E.B.

    1977-01-01

    The discontinuities of the Green functions on the cut in the complex plane of the coupling constant are calculated by the steepest descent method. The saddle points are given by the solutions of the classical field equations at those values of the coupling constant for which the classical theory has no ground state. The Green functions at the physical values of the coupling constant are determined by dispersion relations. (Auth.)

  8. Reciprocally coupled residues crucial for protein kinase Pak2 activity calculated by statistical coupling analysis.

    Directory of Open Access Journals (Sweden)

    Yuan-Hao Hsu

    2010-03-01

    Full Text Available Regulation of Pak2 activity involves at least two mechanisms: (i phosphorylation of the conserved Thr(402 in the activation loop and (ii interaction of the autoinhibitory domain (AID with the catalytic domain. We collected 482 human protein kinase sequences from the kinome database and globally mapped the evolutionary interactions of the residues in the catalytic domain with Thr(402 by sequence-based statistical coupling analysis (SCA. Perturbation of Thr(402 (34.6% suggests a communication pathway between Thr(402 in the activation loop, and Phe(387 (DeltaDeltaE(387F,402T = 2.80 in the magnesium positioning loop, Trp(427 (DeltaDeltaE(427W,402T = 3.12 in the F-helix, and Val(404 (DeltaDeltaE(404V,402T = 4.43 and Gly(405 (DeltaDeltaE(405G,402T = 2.95 in the peptide positioning loop. When compared to the cAMP-dependent protein kinase (PKA and Src, the perturbation pattern of threonine phosphorylation in the activation loop of Pak2 is similar to that of PKA, and different from the tyrosine phosphorylation pattern of Src. Reciprocal coupling analysis by SCA showed the residues perturbed by Thr(402 and the reciprocal coupling pairs formed a network centered at Trp(427 in the F-helix. Nine pairs of reciprocal coupling residues crucial for enzymatic activity and structural stabilization were identified. Pak2, PKA and Src share four pairs. Reciprocal coupling residues exposed to the solvent line up as an activation groove. This is the inhibitor (PKI binding region in PKA and the activation groove for Pak2. This indicates these evolutionary conserved residues are crucial for the catalytic activity of PKA and Pak2.

  9. Calculating the electron temperature in the lightning channel by continuous spectrum

    Science.gov (United States)

    Xiangcheng, DONG; Jianhong, CHEN; Xiufang, WEI; Ping, YUAN

    2017-12-01

    Based on the theory of plasma continuous radiation, the relationship between the emission intensity of bremsstrahlung and recombination radiation and the plasma electron temperature is obtained. During the development process of a return stroke of ground flash, the intensity of continuous radiation spectrum is separated on the basis of the spectrums with obviously different luminous intensity at two moments. The electron temperature of the lightning discharge channel is obtained through the curve fitting of the continuous spectrum intensity. It is found that electron temperature increases with the increase of wavelength and begins to reduce after the peak. The peak temperature of the two spectra is close to 25 000 K. To be compared with the result of discrete spectrum, the electron temperature is fitted by the O I line and N II line of the spectrum respectively. The comparison shows that the high temperature value is in good agreement with the temperature of the lightning core current channel obtained from the ion line information, and the low temperature at the high band closes to the calculation result of the atomic line, at a low band is lower than the calculation of the atomic line, which reflects the temperature of the luminous channel of the outer corona.

  10. Photo-Ionization of Noble Gases: A Demonstration of Hybrid Coupled Channels Approach

    Directory of Open Access Journals (Sweden)

    Vinay Pramod Majety

    2015-01-01

    Full Text Available We present here an application of the recently developed hybrid coupled channels approach to study photo-ionization of noble gas atoms: Neon and Argon. We first compute multi-photon ionization rates and cross-sections for these inert gas atoms with our approach and compare them with reliable data available from R-matrix Floquet theory. The good agreement between coupled channels and R-matrix Floquet theory show that our method treats multi-electron systems on par with the well established R-matrix theory. We then apply the time dependent surface flux (tSURFF method with our approach to compute total and angle resolved photo-electron spectra from Argon with linearly and circularly polarized 12 nm wavelength laser fields, a typical wavelength available from Free Electron Lasers (FELs.

  11. Dynamical coupled-channel analysis at EBAC. (Excited Baryon Analysis Center)

    International Nuclear Information System (INIS)

    Lee, T.-S.H.; Thomas Jefferson National Accelerator Facility, Newport News, VA

    2008-01-01

    In this contribution, the author reports on the dynamical coupled-channels analysis being pursued at the Excited Baryon Analysis Center (EBAC) of Jefferson Laboratory. EBAC was established in January 2006. Its objective is to extract the parameters associated with the excited states (N*) of the nucleon from the world data of meson production reactions, and to also develop theoretical interpretations of the extracted N* parameters

  12. Measurement and analysis of channel attenuation characteristics for an implantable galvanic coupling human-body communication.

    Science.gov (United States)

    Zhang, Shuang; Pun, Sio Hang; Mak, Peng Un; Qin, Yu-Ping; Liu, Yi-He; Vai, Mang I

    2016-11-14

    In this study, an experiment was designed to verify the low power consumption of galvanic coupling human-body communication. A silver electrode (silver content: 99%) is placed in a pig leg and a sine wave signal with the power of 0 dBm is input. Compared with radio frequency communication and antenna transmission communication, attenuation is reduced by approximately 10 to 15 dB, so channel characteristics are highly improved.

  13. PLUGM: a coupled thermal-hydraulic computer model for freezing melt flow in a channel

    International Nuclear Information System (INIS)

    Pilch, M.

    1982-01-01

    PLUGM is a coupled thermal-hydraulic computer model for freezing liquid flow and plugging in a cold channel. PLUGM is being developed at Sandia National Laboratories for applications in Sandia's ex-vessel Core Retention Concept Assessment Program and in Sandia's LMFBR Transition Phase Program. The purpose of this paper is to introduce PLUGM and demonstrate how it can be used in the analysis of two of the core retention concepts under investigation at Sandia: refractory brick crucibles and particle beds

  14. Accurate Bit Error Rate Calculation for Asynchronous Chaos-Based DS-CDMA over Multipath Channel

    Science.gov (United States)

    Kaddoum, Georges; Roviras, Daniel; Chargé, Pascal; Fournier-Prunaret, Daniele

    2009-12-01

    An accurate approach to compute the bit error rate expression for multiuser chaosbased DS-CDMA system is presented in this paper. For more realistic communication system a slow fading multipath channel is considered. A simple RAKE receiver structure is considered. Based on the bit energy distribution, this approach compared to others computation methods existing in literature gives accurate results with low computation charge. Perfect estimation of the channel coefficients with the associated delays and chaos synchronization is assumed. The bit error rate is derived in terms of the bit energy distribution, the number of paths, the noise variance, and the number of users. Results are illustrated by theoretical calculations and numerical simulations which point out the accuracy of our approach.

  15. Critical channel power calculation for nominal operation in the CNE (Embalse nuclear power plant): sensitivity study

    International Nuclear Information System (INIS)

    Garcia, A.E.; Parkansky, D.G.

    1993-01-01

    In the Embalse nuclear power plant (CNE), the Regional Overpower Protection System acting on the Shutdown Systems number 1 and number 2 protects the reactor against overpowers in the reactor field for a localized peaking or a power increase in the reactor as a whole. This report summarizes the results of the critical channel power calculation for the time average powers configuration for the 380 reactor field channels. The final purpose of this work is to analyze and eventually modify the detector set points. Other reactor configurations are being analyzed. The report also presents a sensitivity analysis in order to evaluate potential sources of error and uncertainties which could affect the ROP performance. (author)

  16. Asymptotic analysis of the average, steady, isotherml flow in coupled, parallel channels

    International Nuclear Information System (INIS)

    Lund, K.O.

    1976-01-01

    The conservation equations of mass and momentum are derived for the average flow of gases in coupled, parallel channels, or rod bundles. In the case of gas-cooled rod bundles the pitch of the rods is relatively large so the flows in the channels are strongly coupled. From this observation a perturbation parameter is derived and the descriptive equations are scaled using this parameter, which represents the ratio of the axial flow area to the transverse flow area, and which is of the order of 10 -3 in current gas-cooled fast breeder reactor designs. By expanding the velocities into perturbation series the equations for two channels are solved as an initial value problem, and the results compared to a finite difference solution of the same problem. The N-channel problem is solved to the lowest order as a two-point boundary value problem with the pressures specified at the inlet and the outlet. It is concluded from the study that asymptotic methods are effective in solving the flow problems of rod bundles; however, further work is required to evaluate the possible computational advantages of the methods

  17. Coupling between the voltage-sensing and pore domains in a voltage-gated potassium channel.

    Science.gov (United States)

    Schow, Eric V; Freites, J Alfredo; Nizkorodov, Alex; White, Stephen H; Tobias, Douglas J

    2012-07-01

    Voltage-dependent potassium (Kv), sodium (Nav), and calcium channels open and close in response to changes in transmembrane (TM) potential, thus regulating cell excitability by controlling ion flow across the membrane. An outstanding question concerning voltage gating is how voltage-induced conformational changes of the channel voltage-sensing domains (VSDs) are coupled through the S4-S5 interfacial linking helices to the opening and closing of the pore domain (PD). To investigate the coupling between the VSDs and the PD, we generated a closed Kv channel configuration from Aeropyrum pernix (KvAP) using atomistic simulations with experiment-based restraints on the VSDs. Full closure of the channel required, in addition to the experimentally determined TM displacement, that the VSDs be displaced both inwardly and laterally around the PD. This twisting motion generates a tight hydrophobic interface between the S4-S5 linkers and the C-terminal ends of the pore domain S6 helices in agreement with available experimental evidence.

  18. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.

    Science.gov (United States)

    Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen

    2009-10-14

    An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.

  19. The calculation of the MEU-HEU coupled core in the KUCA

    International Nuclear Information System (INIS)

    Hayashi, M.; Shiroya, S.; Kanda, K.; Shibata, T.

    1984-01-01

    The KUCA has a plan for critical experiments of the MEU-HEU coupled core in 1984. The neutronics calculation has been performed for the MEU-HEU coupled core in the KUCA. The GGC-4 and THERMOS were used to generate the four-group constants and the 2D-FEM-KUR, based on the finite-element method, was used for the diffusion calculation. The calculations with four-group constants agreed with experiments within 1.8% for the both single-cores with the MEU and the HEU. (author)

  20. CANDU reactor core simulations using fully coupled DRAGON and DONJON calculations

    International Nuclear Information System (INIS)

    Varin, E.; Marleau, G.

    2006-01-01

    The operating CANDU-6 reactors are refueled on-power to compensate for the reactivity loss due to fuel burnup. In order to predict the core behavior, fuel bundle burnups and local parameter information need to be tracked. The history-based approach has been developed to follow local parameter as well as history effect in CANDU reactors. The finite reactor diffusion code DONJON and the lattice code DRAGON have been coupled to perform reactor follow-up calculations using a history-based approach. A coupled methodology that manages the transfer of information between standard DONJON and DRAGON data structures has been developed. Push-through refueling can be taken into account directly in cell calculations. Using actual on-site information, an isotopic core content database has been generated with coupled DONJON and DRAGON calculations. Moreover calculations have been performed for different local parameters. Results are compared with those obtained using standard cross section generation approaches

  1. Experimental analysis and simulation calculation of the inductances of loosely coupled transformer

    Science.gov (United States)

    Kerui, Chen; Yang, Han; Yan, Zhang; Nannan, Gao; Ying, Pei; Hongbo, Li; Pei, Li; Liangfeng, Guo

    2017-11-01

    The experimental design of iron-core wireless power transmission system is designed, and an experimental model of loosely coupled transformer is built. Measuring the air gap on both sides of the transformer 15mm inductor under the parameters. The feasibility and feasibility of using the finite element method to calculate the coil inductance parameters of the loosely coupled transformer are analyzed. The system was modeled by ANSYS, and the magnetic field was calculated by finite element method, and the inductance parameters were calculated. The finite element method is used to calculate the inductive parameters of the loosely coupled transformer, and the basis for the accurate compensation of the capacitance of the wireless power transmission system is established.

  2. Development of sub-channel code SACoS and its application in coupled neutronics/thermal hydraulics system for SCWR

    International Nuclear Information System (INIS)

    Chaudri, Khurrum Saleem; Su Yali; Chen Ronghua; Tian Wenxi; Su Guanghui; Qiu Suizheng

    2012-01-01

    Highlights: ► A tool is developed for coupled neutronics/thermal-hydraulic analysis for SCWR. ► For thermal hydraulic analysis, a sub-channel code SACoS is developed and verified. ► Coupled analysis agree quite well with the reference calculations. ► Different choice of important parameters makes huge difference in design calculations. - Abstract: Supercritical Water Reactor (SCWR) is one of the promising reactors from the list of fourth generation of nuclear reactors. High thermal efficiency and low cost of electricity make it an attractive option in the era of growing energy demand. An almost seven fold density variation for coolant/moderator along the active height does not allow the use of constant density assumption for design calculations, as used for previous generations of reactors. The advancement in computer technology gives us the superior option of performing coupled analysis. Thermal hydraulics calculations of supercritical water systems present extra challenges as not many computational tools are available to perform that job. This paper introduces a new sub-channel code called Sub-channel Analysis Code of SCWR (SACoS) and its application in coupled analyses of High Performance Light Water Reactor (HPLWR). SACoS can compute the basic thermal hydraulic parameters needed for design studies of a supercritical water reactor. Multiple heat transfer and pressure drop correlations are incorporated in the code according to the flow regime. It has the additional capability of calculating the thermal hydraulic parameters of moderator flowing in water box and between fuel assemblies under co-current or counter current flow conditions. Using MCNP4c and SACoS, a coupled system has been developed for SCWR design analyses. The developed coupled system is verified by performing and comparing HPLWR calculations. The results were found to be in very good agreement. Significant difference between the results was seen when Doppler feedback effect was included in

  3. Local anesthetics disrupt energetic coupling between the voltage-sensing segments of a sodium channel.

    Science.gov (United States)

    Muroi, Yukiko; Chanda, Baron

    2009-01-01

    Local anesthetics block sodium channels in a state-dependent fashion, binding with higher affinity to open and/or inactivated states. Gating current measurements show that local anesthetics immobilize a fraction of the gating charge, suggesting that the movement of voltage sensors is modified when a local anesthetic binds to the pore of the sodium channel. Here, using voltage clamp fluorescence measurements, we provide a quantitative description of the effect of local anesthetics on the steady-state behavior of the voltage-sensing segments of a sodium channel. Lidocaine and QX-314 shifted the midpoints of the fluorescence-voltage (F-V) curves of S4 domain III in the hyperpolarizing direction by 57 and 65 mV, respectively. A single mutation in the S6 of domain IV (F1579A), a site critical for local anesthetic block, abolished the effect of QX-314 on the voltage sensor of domain III. Both local anesthetics modestly shifted the F-V relationships of S4 domain IV toward hyperpolarized potentials. In contrast, the F-V curve of the S4 domain I was shifted by 11 mV in the depolarizing direction upon QX-314 binding. These antagonistic effects of the local anesthetic indicate that the drug modifies the coupling between the voltage-sensing domains of the sodium channel. Our findings suggest a novel role of local anesthetics in modulating the gating apparatus of the sodium channel.

  4. Site-specific electronic structure analysis by channeling EELS and first-principles calculations.

    Science.gov (United States)

    Tatsumi, Kazuyoshi; Muto, Shunsuke; Yamamoto, Yu; Ikeno, Hirokazu; Yoshioka, Satoru; Tanaka, Isao

    2006-01-01

    Site-specific electronic structures were investigated by electron energy loss spectroscopy (EELS) under electron channeling conditions. The Al-K and Mn-L(2,3) electron energy loss near-edge structure (ELNES) of, respectively, NiAl2O4 and Mn3O4 were measured. Deconvolution of the raw spectra with the instrumental resolution function restored the blunt and hidden fine features, which allowed us to interpret the experimental spectral features by comparing with theoretical spectra obtained by first-principles calculations. The present method successfully revealed the electronic structures specific to the differently coordinated cationic sites.

  5. A Direct Radiative Transfer Equation Solver for Path Loss Calculation of Underwater Optical Wireless Channels

    KAUST Repository

    Li, Changping

    2014-11-10

    In this report, we propose a fast numerical solution for the steady state radiative transfer equation in order to calculate the path loss due to light absorption and scattering in various type of underwater channels. In the proposed scheme, we apply a direct non-uniform method to discretize the angular space and an upwind type finite difference method to discretize the spatial space. A Gauss-Seidel iterative method is then applied to solve the fully discretized system of linear equations. The accuracy and efficiency of the proposed scheme is validated by Monte Carlo simulations.

  6. A Direct Radiative Transfer Equation Solver for Path Loss Calculation of Underwater Optical Wireless Channels

    KAUST Repository

    Li, Changping; Park, Ki-Hong; Alouini, Mohamed-Slim

    2014-01-01

    In this report, we propose a fast numerical solution for the steady state radiative transfer equation in order to calculate the path loss due to light absorption and scattering in various type of underwater channels. In the proposed scheme, we apply a direct non-uniform method to discretize the angular space and an upwind type finite difference method to discretize the spatial space. A Gauss-Seidel iterative method is then applied to solve the fully discretized system of linear equations. The accuracy and efficiency of the proposed scheme is validated by Monte Carlo simulations.

  7. Coupled core criticality calculations with control rods located in the central reflector region

    Energy Technology Data Exchange (ETDEWEB)

    Sobhy, M [Reactor depatrment, nuclear research center, Inshaas (Egypt)

    1995-10-01

    The reactivity of a coupled core is controlled by a set of control rods distributed in the central reflector region. The reactor contains two compact cores cooled and moderated by light water. Control rods are designed to have reactivity worths sufficient to start, control and shutdown the coupled system. Each core in a coupled system is in subcritical conditions without any absorber then each core needs to the other core to fulfill nuclear chain reaction and to approach the criticality. In this case, each core is considered clean which is suitable for research reactor with low flux disturbance and better neutron economy, in addition to the advantage of disappearing the cut corner fuel baskets. This facilitate the in core fuel management with identical fuel baskets. Hot spots will disappear. This leads to a good heat transfer process. the excess reactivity and the shutdown margin are calculated for some of reflector as coupling region gives sufficient area for coupled core are calculated cost. The fluctuations of reactivity for coupled core are calculated by noise analysis technique and compared with that for rode core. The results show low reactivity perturbation associated with coupled core.

  8. A coupled RELAPS-3D/CFD methodology with a proof-of-principle calculation; TOPICAL

    International Nuclear Information System (INIS)

    Aumiller, D.L.; Tomlinson, E.T.; Bauer, R.C.

    2000-01-01

    The RELAP5-3D computer code was modified to make the explicit coupling capability in the code fully functional. As a test of the modified code, a coupled RELAP5/RELAP5 analysis of the Edwards-O'Brien blowdown problem was performed which showed no significant deviations from the standard RELAP5-3D predictions. In addition, a multiphase Computational Fluid Dynamics (CFD) code was modified to permit explicit coupling to RELAP5-3D. Several calculations were performed with this code. The first analysis used the experimental pressure history from a point just upstream of the break as a boundary condition. This analysis showed that a multiphase CFD code could calculate the thermodynamic and hydrodynamic conditions during a rapid blowdown transient. Finally, a coupled RELAP5/CFD analysis was performed. The results are presented in this paper

  9. A coupled channel study on a binding mechanism of positronic alkali atoms

    International Nuclear Information System (INIS)

    Kubota, Yoshihiro; Kino, Yasushi

    2008-01-01

    In order to investigate the binding mechanism of weakly bound states of positronic alkali atoms, we calculate the energies and wavefunctions using the Gaussian expansion method (GEM) where a positronium (Ps)-alkali ion channel and a positron-alkali atom channel are explicitly introduced. The energies of the bound states are updated using a model potential that reproduces well the observed energy levels of alkali atoms. The binding mechanism of the positronic alkali atom is analyzed by the wavefunctions obtained. The structure of the positronic alkali atom has been regarded as a Ps cluster orbiting the alkali ion, which is described by the Ps-alkali ion channel. We point out that the fraction having the positron-alkali atom configuration is small but plays an indispensable role for the weakly bound system

  10. Quark model calculation of the parity violating NNπ coupling in the Weinberg-Salam model

    International Nuclear Information System (INIS)

    Koerner, J.G.; Kramer, G.; Willrodt, J.

    1978-10-01

    We argue that there are no charged current contributions to the parity violating NNπ coupling except for small contributions from flavour symmetry breaking effects. From the neutral current product only the left-right chiral component contributes which is considerably enhanced due to gluon corrections and due to the lightness of current quark masses. The resulting parity violating NNπ coupling has a definite phase and is 10 times stronger than the value used previously in nuclear physics calculations. (orig.) [de

  11. A new LHC search channel for a light Higgs boson and associated QCD calculations

    International Nuclear Information System (INIS)

    Rubin, Mathieu

    2010-01-01

    This thesis addresses various topics related to LHC studies and predictions. We were first interested in a boosted (p t ≥ 200 GeV) light Higgs boson at the LHC (M H ∼ 120 GeV) in the pp →WH and pp → ZH search channels with H → bb-bar. We showed how these challenging channels can be recovered as promising search channels using a subject analysis procedure in two steps: a 'mass-drop' analysis, which allows one to reduce the large QCD backgrounds, and a 'filtering' analysis, which improves the resolution on the reconstructed Higgs jet mass. Then we focused on the filtering analysis, which allows one to suppress the diffuse background from the underlying-event and pile-up, which are mainly responsible for the bad Higgs mass resolution. We optimized its parameters using semi-analytical calculations which led us to examine the structure of the non-global logarithms that appear in this problem. Finally, we studied some processes whose perturbative series converges poorly at next-to-leading (NLO) order for some observables, a property that we had noticed in the Z+jet and W+jet processes at high-p t during our Higgs analysis. This is important because it leads to questions about the reliability of the predictions resulting from perturbative calculations. It thus becomes necessary to examine higher-order corrections. The method that we developed, called 'LoopSim', consists in approximating these higher order corrections by merging different orders of perturbation theory such that all infra-red and collinear divergences are cancelled. (author)

  12. A unitary approach to the coupling between the NN and πNN channels

    International Nuclear Information System (INIS)

    Blankleider, B.

    1980-11-01

    Some basic properties of the πNN system, in particular its coupling to the NN channel, are investigated. A set of linear integral equations that couple the N-N to the π-d channel, and satisfy two- and three-body unitarity is derived. By including the π-N amplitude in the P 11 channel, and retaining certain disconnected diagrams, it is found that the propagators for the nucleons, and form factors for the vertices, become dressed without changing the basic structure of the equations. For the numerical solution relativistic kinematics for the pion and non-relativistic kinematics for the nucleons are used. There is uncertainty about the importance of real pion absorption in the π-d elastic scattering reaction. Although the effect of absorption can be very large, its influence is cancelled to a large extent by the further inclusion of P 11 rescattering. The inclusion of absorption signnificantly lowers the dips in the π-d differential cross sections at higher energies. The model is able to reproduce the sole experimental value of the tensor polarization t 20 at 180 deg. so far available. Numerical results for the reaction NN→πd are in excellent agreement with the differential cross sections at all but the very high energies

  13. Pitch Channel Control of a REMUS AUV with Input Saturation and Coupling Disturbances

    Directory of Open Access Journals (Sweden)

    Nailong Wu

    2018-02-01

    Full Text Available The motion of an underwater vehicle is prone to be affected by time-varying model parameters and the actuator limitation in control practice. Adaptive control is an effective method to deal with the general system dynamic uncertainties and disturbances. However, the effect of disturbances control on transient dynamics is not prominent. In this paper, we redesign the L 1 adaptive control architecture (L1AC with anti-windup (AW compensator to guarantee robust and fast adaption of the underwater vehicle with input saturation and coupling disturbances. To reduce the fluctuation of vehicle states, the Riccati-based AW compensator is utilized to compensate the output signal from L1AC controller via taking proper modification. The proposed method is applied to the pitch channel of REMUS vehicle’s six Degrees Of Freedom (DOF model with strong nonlinearities and compared with L1AC baseline controller. Simulations show the effectiveness of the proposed control strategy compared to the original L1AC. Besides, the fluctuation in roll channel coupled with pitch channel is suppressed according to the performances of control tests.

  14. Calculation of nuclear spin-spin coupling constants using frozen density embedding

    Energy Technology Data Exchange (ETDEWEB)

    Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

    2014-03-14

    We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

  15. A model for steady-state and transient determination of subcooled boiling for calculations coupling a thermohydraulic and a neutron physics calculation program for reactor core calculation

    International Nuclear Information System (INIS)

    Mueller, R.G.

    1987-06-01

    Due to the strong influence of vapour bubbles on the nuclear chain reaction, an exact calculation of neutron physics and thermal hydraulics in light water reactors requires consideration of subcooled boiling. To this purpose, in the present study a dynamic model is derived from the time-dependent conservation equations. It contains new methods for the time-dependent determination of evaporation and condensation heat flow and for the heat transfer coefficient in subcooled boiling. Furthermore, it enables the complete two-phase flow region to be treated in a consistent manner. The calculation model was verified using measured data of experiments covering a wide range of thermodynamic boundary conditions. In all cases very good agreement was reached. The results from the coupling of the new calculation model with a neutron kinetics program proved its suitability for the steady-state and transient calculation of reactor cores. (orig.) [de

  16. On the use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Sauer, Stephan P. A.; Milhøj, Birgitte O.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...

  17. On the use of locally dense basis sets in the calculation of EPR hyperfine couplings

    DEFF Research Database (Denmark)

    Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c......The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site...

  18. Quantum close coupling calculation of transport and relaxation properties for Hg-H_2 system

    International Nuclear Information System (INIS)

    Nemati-Kande, Ebrahim; Maghari, Ali

    2016-01-01

    Highlights: • Several relaxation cross sections are calculated for Hg-H_2 van der Waals complex. • These cross sections are calculated from exact close-coupling method. • Energy-dependent SBE cross sections are calculated for ortho- and para-H_2 + Hg systems. • Viscosity and diffusion coefficients are calculated using Mason-Monchick approximation. • The results obtained by Mason-Monchick approximation are compared to the exact close-coupling results. - Abstract: Quantum mechanical close coupling calculation of the state-to-state transport and relaxation cross sections have been done for Hg-H_2 molecular system using a high-level ab initio potential energy surface. Rotationally averaged cross sections were also calculated to obtain the energy dependent Senftleben-Beenakker cross sections at the energy range of 0.005–25,000 cm"−"1. Boltzmann averaging of the energy dependent Senftleben-Beenakker cross sections showed the temperature dependency over a wide temperature range of 50–2500 K. Interaction viscosity and diffusion coefficients were also calculated using close coupling cross sections and full classical Mason-Monchick approximation. The results were compared with each other and with the available experimental data. It was found that Mason-Monchick approximation for viscosity is more reliable than diffusion coefficient. Furthermore, from the comparison of the experimental diffusion coefficients with the result of the close coupling and Mason-Monchick approximation, it was found that the Hg-H_2 potential energy surface used in this work can reliably predict diffusion coefficient data.

  19. Quantum close coupling calculation of transport and relaxation properties for Hg-H{sub 2} system

    Energy Technology Data Exchange (ETDEWEB)

    Nemati-Kande, Ebrahim; Maghari, Ali, E-mail: maghari@ut.ac.ir

    2016-11-10

    Highlights: • Several relaxation cross sections are calculated for Hg-H{sub 2} van der Waals complex. • These cross sections are calculated from exact close-coupling method. • Energy-dependent SBE cross sections are calculated for ortho- and para-H{sub 2} + Hg systems. • Viscosity and diffusion coefficients are calculated using Mason-Monchick approximation. • The results obtained by Mason-Monchick approximation are compared to the exact close-coupling results. - Abstract: Quantum mechanical close coupling calculation of the state-to-state transport and relaxation cross sections have been done for Hg-H{sub 2} molecular system using a high-level ab initio potential energy surface. Rotationally averaged cross sections were also calculated to obtain the energy dependent Senftleben-Beenakker cross sections at the energy range of 0.005–25,000 cm{sup −1}. Boltzmann averaging of the energy dependent Senftleben-Beenakker cross sections showed the temperature dependency over a wide temperature range of 50–2500 K. Interaction viscosity and diffusion coefficients were also calculated using close coupling cross sections and full classical Mason-Monchick approximation. The results were compared with each other and with the available experimental data. It was found that Mason-Monchick approximation for viscosity is more reliable than diffusion coefficient. Furthermore, from the comparison of the experimental diffusion coefficients with the result of the close coupling and Mason-Monchick approximation, it was found that the Hg-H{sub 2} potential energy surface used in this work can reliably predict diffusion coefficient data.

  20. Simulation of A Main Steam Line Break Accident Using the Coupled 'System Thermal-Hydraulics, 3D reactor Kinetics, and Hot Channel' Analysis Capability of MARS 3.0

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, Jae Jun; Chung, Bub Dong

    2005-09-15

    For realistic analysis of thermal-hydraulics (T-H) transients in light water reactors, KAERI has developed the best-estimate T-H system code, MARS. The code has been improved from the consolidated version of the RELAP5/MOD3 and COBRA-TF codes. Then, the MARS code was coupled with a three-dimensional (3-D) reactor kinetics code, MASTER. This coupled calculation feature, in conjunction with the existing hot channel analysis capabilities of the MARS and MASTER codes, allows for more realistic simulations of nuclear system transients. In this work, a main steam line break (MSLB) accident is simulated using the coupled 'system T-H, 3-D reactor kinetics, and hot channel analysis' feature of the MARS code. Two coupled calculations are performed for demonstration. First, a coupled calculation of the 'system T-H and 3-D reactor kinetics' with a refined core T-H nodalization is carried out to obtain global core power and local departure from nucleate boiling (DNB) ratio (DNBR) behaviors. Next, for a more accurate DNBR prediction, another coupled calculation with subchannel meshes for the hot channels is performed. The results of the coupled calculations are very reasonable and consistent so that these can be used to remove the excessive conservatism in the conventional safety analysis.

  1. Simulation of A Main Steam Line Break Accident Using the Coupled 'System Thermal-Hydraulics, 3D reactor Kinetics, and Hot Channel' Analysis Capability of MARS 3.0

    International Nuclear Information System (INIS)

    Jeong, Jae Jun; Chung, Bub Dong

    2005-09-01

    For realistic analysis of thermal-hydraulics (T-H) transients in light water reactors, KAERI has developed the best-estimate T-H system code, MARS. The code has been improved from the consolidated version of the RELAP5/MOD3 and COBRA-TF codes. Then, the MARS code was coupled with a three-dimensional (3-D) reactor kinetics code, MASTER. This coupled calculation feature, in conjunction with the existing hot channel analysis capabilities of the MARS and MASTER codes, allows for more realistic simulations of nuclear system transients. In this work, a main steam line break (MSLB) accident is simulated using the coupled 'system T-H, 3-D reactor kinetics, and hot channel analysis' feature of the MARS code. Two coupled calculations are performed for demonstration. First, a coupled calculation of the 'system T-H and 3-D reactor kinetics' with a refined core T-H nodalization is carried out to obtain global core power and local departure from nucleate boiling (DNB) ratio (DNBR) behaviors. Next, for a more accurate DNBR prediction, another coupled calculation with subchannel meshes for the hot channels is performed. The results of the coupled calculations are very reasonable and consistent so that these can be used to remove the excessive conservatism in the conventional safety analysis

  2. Wave failure at strong coupling in intracellular C a2 + signaling system with clustered channels

    Science.gov (United States)

    Li, Xiang; Wu, Yuning; Gao, Xuejuan; Cai, Meichun; Shuai, Jianwei

    2018-01-01

    As an important intracellular signal, C a2 + ions control diverse cellular functions. In this paper, we discuss the C a2 + signaling with a two-dimensional model in which the inositol 1,4,5-trisphosphate (I P3 ) receptor channels are distributed in clusters on the endoplasmic reticulum membrane. The wave failure at large C a2 + diffusion coupling is discussed in detail in the model. We show that with varying model parameters the wave failure is a robust behavior with either deterministic or stochastic channel dynamics. We suggest that the wave failure should be a general behavior in inhomogeneous diffusing systems with clustered excitable regions and may occur in biological C a2 + signaling systems.

  3. Lagoon Sediment Dynamics: A Coupled Model to Study a Medium-Term Silting of Tidal Channels

    Directory of Open Access Journals (Sweden)

    Marco Petti

    2018-04-01

    Full Text Available The silting of tidal channels is a natural process that affects several shallow lagoons and makes it difficult to navigate, requiring regular maintenance interventions. This phenomenon is the result of the complex non-linear interaction between tidal currents and wave motion. In this work, the morphodynamic evolution of the Marano and Grado lagoon is investigated by means of a two-dimensional horizontal (2DH morphological-hydrodynamic and a spectral coupled model. An innovative procedure to reproduce the overall bathymetric changes in the medium term and, in particular, the volumes deposited inside channels, is presented. An average year with a sequence of winds and tides acting over that time was reconstructed, carrying out cross correlation techniques and spectral analyses of measured data. The predicted morphological evolution matches the annual dredged volumes in the lagoon critical branches and shows the distribution of erosion and deposition of cohesive sediments according to spatially variable values of critical shear stress.

  4. Development of the coupled 'system thermal-hydraulics, 3D reactor kinetics, and hot channel' analysis capability of the MARS code

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, J. J.; Chung, B. D.; Lee, W.J

    2005-02-01

    The subchannel analysis capability of the MARS 3D module has been improved. Especially, the turbulent mixing and void drift models for flow mixing phenomena in rod bundles have been assessed using some well-known rod bundle test data. Then, the subchannel analysis feature was combined to the existing coupled 'system Thermal-Hydraulics (T/H) and 3D reactor kinetics' calculation capability of MARS. These features allow the coupled 'system T/H, 3D reactor kinetics, and hot channel' analysis capability and, thus, realistic simulations of hot channel behavior as well as global system T/H behavior. In this report, the MARS code features for the coupled analysis capability are described first. The code modifications relevant to the features are also given. Then, a coupled analysis of the Main Steam Line Break (MSLB) is carried out for demonstration. The results of the coupled calculations are very reasonable and realistic, and show these methods can be used to reduce the over-conservatism in the conventional safety analysis.

  5. Study on the output from programs in calculating lattice with transverse coupling

    International Nuclear Information System (INIS)

    Xu Jianming

    1994-01-01

    SYNCH and MAD outputs in calculating lattice with coordinate rotation have been studied. The result shows that the four dispersion functions given by SYNCH output in this case are wrong. There are large discrepancies between the Twiss Parameters given by these two programs. One has to be careful in using these programs to calculate or match lattices with coordinate rotations (coupling between two transverse motions) so that to avoid wrong results

  6. Energy coupling of nuclear bursts in and above the ocean surface: source region calculations and experimental validation

    International Nuclear Information System (INIS)

    Clarke, D.B.; Harben, P.E.; Rock, D.W.; White, J.W.; Piacsek, A.

    1997-01-01

    In support of the Comprehensive Test Ban, research is under way on the long range propagation of signals from nuclear explosions in deep underwater sound (SOFAR) channel. Initially our work at LLNL on signals in the source region considered explosions in or above deep ocean. We studied the variation of wave properties and source region energy coupling as a function of height or depth of burst. Initial calculations on the CALE hydrodynamics code were linked at a few hundred milliseconds to a version of NRL's weak code, NPE, which solves the nonlinear progressive wave equation. The simulation of the wave propagation was carried down to 5000 m depth and out to 10,000 m range. We have completed ten such simulations at a variety of heights and depths below the ocean surface

  7. TORT/MCNP coupling method for the calculation of neutron flux around a core of BWR

    International Nuclear Information System (INIS)

    Kurosawa, M.

    2005-01-01

    For the analysis of BWR neutronics performance, accurate data are required for neutron flux distribution over the In-Reactor Pressure Vessel equipments taking into account the detailed geometrical arrangement. The TORT code can calculate neutron flux around a core of BWR in a three-dimensional geometry model, but has difficulties in fine geometrical modelling and lacks huge computer resource. On the other hand, the MCNP code enables the calculation of the neutron flux with a detailed geometry model, but requires very long sampling time to give enough number of particles. Therefore, a TORT/MCNP coupling method has been developed to eliminate the two problems mentioned above in each code. In this method, the TORT code calculates angular flux distribution on the core surface and the MCNP code calculates neutron spectrum at the points of interest using the flux distribution. The coupling method will be used as the DOT-DOMINO-MORSE code system. This TORT/MCNP coupling method was applied to calculate the neutron flux at points where induced radioactivity data were measured for 54 Mn and 60 Co and the radioactivity calculations based on the neutron flux obtained from the above method were compared with the measured data. (authors)

  8. TORT/MCNP coupling method for the calculation of neutron flux around a core of BWR.

    Science.gov (United States)

    Kurosawa, Masahiko

    2005-01-01

    For the analysis of BWR neutronics performance, accurate data are required for neutron flux distribution over the In-Reactor Pressure Vessel equipments taking into account the detailed geometrical arrangement. The TORT code can calculate neutron flux around a core of BWR in a three-dimensional geometry model, but has difficulties in fine geometrical modelling and lacks huge computer resource. On the other hand, the MCNP code enables the calculation of the neutron flux with a detailed geometry model, but requires very long sampling time to give enough number of particles. Therefore, a TORT/MCNP coupling method has been developed to eliminate the two problems mentioned above in each code. In this method, the TORT code calculates angular flux distribution on the core surface and the MCNP code calculates neutron spectrum at the points of interest using the flux distribution. The coupling method will be used as the DOT-DOMINO-MORSE code system. This TORT/MCNP coupling method was applied to calculate the neutron flux at points where induced radioactivity data were measured for 54Mn and 60Co and the radioactivity calculations based on the neutron flux obtained from the above method were compared with the measured data.

  9. Dynamical coupled-channels model for meson productions and application to strange nuclear physics

    International Nuclear Information System (INIS)

    Nakamura, S.X.; Kamano, H.; Lee, T.-S.H.; Sato, T.

    2013-01-01

    We discuss our dynamical coupled-channels (DCC) model in the context of extracting interesting strange nuclear physics from forthcoming J-PARC data. We describe the dynamical contents of the model, and its capability of describing a large amount of data of S=0 sector, namely, πN, γN → πN, ηN, KΛ, KΣ data. Then we discuss future extensions of the DCC model to S ≠ 0 and B ≥ 1 sectors. We emphasize that realistic amplitudes will be essential for extracting interesting physics from data, and the extended DCC model will play an important role there. (author)

  10. Coupled-channel analysis of nucleon scattering from /sup 40/Ca

    Energy Technology Data Exchange (ETDEWEB)

    Delaroche, J.-P.; Honore, G.M.; Tornow, W.; Walter, R.L.

    1986-01-01

    Differential cross sections and analyzing powers for neutron scattering from /sup 40/Ca have been measured at TUNL in the 10-17 MeV energy range. These measurements and other sigma(theta) and sigmasub(T) measurements, as well as available /sup 40/Ca+p data, have been combined together in a coupled-channel analysis in order to trace the properties (energy dependencies, spin-orbit potentials, deformation parameters) of the nucleon + /sup 40/Ca potential up to 80 MeV.

  11. Coupled-channel analysis of nucleon scattering from /sup 40/Ca

    International Nuclear Information System (INIS)

    Delaroche, J.P.; Honore, G.M.; Tornow, W.; Walter, R.L.

    1985-01-01

    Differential cross sections and analyzing powers for neutron scattering from /sup 40/Ca have been measured at TUNL in the 10-17 MeV energy range. These measurements and other σ(θ) and σ/sub T/ measurements, as well as available /sup 40/Ca+p data, have been combined together in a coupled-channel analysis in order to trace the properties (energy dependencies, spin-orbit potentials, deformation parameters) of the nucleon + /sup 40/Ca potential up to 80 MeV

  12. Traveling Wave-Guide Channels of a New Coupled Integrable Dispersionless System

    International Nuclear Information System (INIS)

    Souleymanou, Abbagari; Kuetche, Victor K.; Bouetou, Thomas B.; Kofane, Timoleon C.

    2012-01-01

    In the wake of the recent investigation of new coupled integrable dispersionless equations by means of the Darboux transformation [Zhaqilao, et al., Chin. Phys. B 18 (2009) 1780], we carry out the initial value analysis of the previous system using the fourth-order Runge-Kutta's computational scheme. As a result, while depicting its phase portraits accordingly, we show that the above dispersionless system actually supports two kinds of solutions amongst which the localized traveling wave-guide channels. In addition, paying particular interests to such localized structures, we construct the bilinear transformation of the current system from which scattering amongst the above waves can be deeply studied. (general)

  13. Coupled channel folding model description of α scattering from 9Be

    International Nuclear Information System (INIS)

    Roy, S.; Chatterjee, J.M.; Majumdar, H.; Datta, S.K.; Banerjee, S.R.; Chintalapudi, S.N.

    1995-01-01

    Alpha scattering from 9 Be at E α = 65 MeV is described in the coupled channel framework with phenomenological as well as folded potentials. The multipole components of the deformed density of 9 Be are derived from Nilsson model wave functions. Reasonably good agreements are obtained for the angular distributions of 3/2 - (g.s.) and 5/2 - (2.43 MeV) states of the ground state band with folded potentials. The deformation predicted by the model corroborates with that derived from the phenomenological analysis with potentials of different geometries

  14. Coupled channel folding model description of {alpha} scattering from {sup 9}Be

    Energy Technology Data Exchange (ETDEWEB)

    Roy, S.; Chatterjee, J.M.; Majumdar, H. [Saha Institute of Nuclear Physics, 1/AF Bidhannagar, Calcutta 700064 (India); Datta, S.K. [Nuclear Science Centre, P.O.10502, New Delhi 110067 (India); Banerjee, S.R. [Variable Energy Cyclotron Centre, 1/AF Bidhannagar, Calcutta 700064 (India); Chintalapudi, S.N. [Inter-University Consortium, Department of Atomic Energy Facilities, Bidhannagar, Calcutta 700064 (India)

    1995-09-01

    Alpha scattering from {sup 9}Be at {ital E}{sub {alpha}}= 65 MeV is described in the coupled channel framework with phenomenological as well as folded potentials. The multipole components of the deformed density of {sup 9}Be are derived from Nilsson model wave functions. Reasonably good agreements are obtained for the angular distributions of 3/2{sup {minus}}(g.s.) and 5/2{sup {minus}}(2.43 MeV) states of the ground state band with folded potentials. The deformation predicted by the model corroborates with that derived from the phenomenological analysis with potentials of different geometries.

  15. BALTORO a general purpose code for coupling discrete ordinates and Monte-Carlo radiation transport calculations

    International Nuclear Information System (INIS)

    Zazula, J.M.

    1983-01-01

    The general purpose code BALTORO was written for coupling the three-dimensional Monte-Carlo /MC/ with the one-dimensional Discrete Ordinates /DO/ radiation transport calculations. The quantity of a radiation-induced /neutrons or gamma-rays/ nuclear effect or the score from a radiation-yielding nuclear effect can be analysed in this way. (author)

  16. The one loop calculation of the strong coupling β function in the Toy Model

    International Nuclear Information System (INIS)

    Bai Zhiming; Jiang Yuanfang

    1991-01-01

    The background field quantization is used to calculate the one-loop β function in the Toy Model which has the strong coupling and the SU(3) symmetry. The function obtained is consistent with the Appalquist-Carrazone theorem in the low energy condition

  17. Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings

    Czech Academy of Sciences Publication Activity Database

    Socha, Ondřej; Hodgkinson, P.; Widdifield, C. M.; Yates, J. R.; Dračínský, Martin

    2017-01-01

    Roč. 121, č. 21 (2017), s. 4103-4113 ISSN 1089-5639 R&D Projects: GA ČR GA15-11223S Institutional support: RVO:61388963 Keywords : NMR spectroscopy * DFT calculations * quadrupolar coupling Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.847, year: 2016

  18. Relativistic DFT calculations of hyperfine coupling constants in the 5d hexafluorido complexes

    DEFF Research Database (Denmark)

    Haase, Pi Ariane Bresling; Repisky, Michal; Komorovsky, Stanislav

    2018-01-01

    We have investigated the performance of the most popular relativistic density functional theory methods, zeroth order regular approximation (ZORA) and 4-component Dirac-Kohn-Sham (DKS), in the calculation of the recently measured hyperfine coupling constants of ReIV and IrIV in their hexafluorido...

  19. SYN3D: a single-channel, spatial flux synthesis code for diffusion theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Adams, C. H.

    1976-07-01

    This report is a user's manual for SYN3D, a computer code which uses single-channel, spatial flux synthesis to calculate approximate solutions to two- and three-dimensional, finite-difference, multigroup neutron diffusion theory equations. SYN3D is designed to run in conjunction with any one of several one- and two-dimensional, finite-difference codes (required to generate the synthesis expansion functions) currently being used in the fast reactor community. The report describes the theory and equations, the use of the code, and the implementation on the IBM 370/195 and CDC 7600 of the version of SYN3D available through the Argonne Code Center.

  20. SYN3D: a single-channel, spatial flux synthesis code for diffusion theory calculations

    International Nuclear Information System (INIS)

    Adams, C.H.

    1976-07-01

    This report is a user's manual for SYN3D, a computer code which uses single-channel, spatial flux synthesis to calculate approximate solutions to two- and three-dimensional, finite-difference, multigroup neutron diffusion theory equations. SYN3D is designed to run in conjunction with any one of several one- and two-dimensional, finite-difference codes (required to generate the synthesis expansion functions) currently being used in the fast reactor community. The report describes the theory and equations, the use of the code, and the implementation on the IBM 370/195 and CDC 7600 of the version of SYN3D available through the Argonne Code Center

  1. Analytical torque calculation and experimental verification of synchronous permanent magnet couplings with Halbach arrays

    Science.gov (United States)

    Seo, Sung-Won; Kim, Young-Hyun; Lee, Jung-Ho; Choi, Jang-Young

    2018-05-01

    This paper presents analytical torque calculation and experimental verification of synchronous permanent magnet couplings (SPMCs) with Halbach arrays. A Halbach array is composed of various numbers of segments per pole; we calculate and compare the magnetic torques for 2, 3, and 4 segments. Firstly, based on the magnetic vector potential, and using a 2D polar coordinate system, we obtain analytical solutions for the magnetic field. Next, through a series of processes, we perform magnetic torque calculations using the derived solutions and a Maxwell stress tensor. Finally, the analytical results are verified by comparison with the results of 2D and 3D finite element analysis and the results of an experiment.

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

    International Nuclear Information System (INIS)

    Ballico, M.; Puri, S.

    1993-10-01

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

  3. Log-Likelihood Ratio Calculation for Iterative Decoding on Rayleigh Fading Channels Using Padé Approximation

    Directory of Open Access Journals (Sweden)

    Gou Hosoya

    2013-01-01

    Full Text Available Approximate calculation of channel log-likelihood ratio (LLR for wireless channels using Padé approximation is presented. LLR is used as an input of iterative decoding for powerful error-correcting codes such as low-density parity-check (LDPC codes or turbo codes. Due to the lack of knowledge of the channel state information of a wireless fading channel, such as uncorrelated fiat Rayleigh fading channels, calculations of exact LLR for these channels are quite complicated for a practical implementation. The previous work, an LLR calculation using the Taylor approximation, quickly becomes inaccurate as the channel output leaves some derivative point. This becomes a big problem when higher order modulation scheme is employed. To overcome this problem, a new LLR approximation using Padé approximation, which expresses the original function by a rational form of two polynomials with the same total number of coefficients of the Taylor series and can accelerate the Taylor approximation, is devised. By applying the proposed approximation to the iterative decoding and the LDPC codes with some modulation schemes, we show the effectiveness of the proposed methods by simulation results and analysis based on the density evolution.

  4. Coupling-reducing k-points for photonic crystal fibre calculations

    DEFF Research Database (Denmark)

    Albertsen, Maja; Lægsgaard, Jesper; Barkou Libori, Stig Eigil

    2003-01-01

    When describing localized electromagnetic modes in dielectric waveguides by the planewave method, a supercell geometry must necessarily be adopted. We demonstrate in the present work that the convergence of the calculations with respect to supercell size depends strongly on the choice of the tran......When describing localized electromagnetic modes in dielectric waveguides by the planewave method, a supercell geometry must necessarily be adopted. We demonstrate in the present work that the convergence of the calculations with respect to supercell size depends strongly on the choice...... of the transverse Bloch wave vector, k. We describe a method to derive k-points that minimize the coupling between repeated images of the guided modes in real space. Calculations have been done for a quadratic and a triangular photonic crystal fiber structure. With the new coupling reducing (CR) k...

  5. Convergent close-coupling calculations of low-energy positron-atomic-hydrogen scattering

    International Nuclear Information System (INIS)

    Bray, I.; Stelbovics, A.T.

    1993-07-01

    The convergent close coupling approach developed by the authors is applied to positron scattering from atomic hydrogen below the first excitation threshold. In this approach the multi-channel expansion one-electron states are obtained by diagonalizing the target Hamiltonian in a large Laguerre basis. It is demonstrated that this expansion of the scattering wave function is sufficient to reproduce the very accurate low-energy variational results, provided target states with l≤ 15 are included in the expansions. 10 refs., 1 tab

  6. Reactor physics simulations with coupled Monte Carlo calculation and computational fluid dynamics

    International Nuclear Information System (INIS)

    Seker, V.; Thomas, J.W.; Downar, T.J.

    2007-01-01

    A computational code system based on coupling the Monte Carlo code MCNP5 and the Computational Fluid Dynamics (CFD) code STAR-CD was developed as an audit tool for lower order nuclear reactor calculations. This paper presents the methodology of the developed computer program 'McSTAR'. McSTAR is written in FORTRAN90 programming language and couples MCNP5 and the commercial CFD code STAR-CD. MCNP uses a continuous energy cross section library produced by the NJOY code system from the raw ENDF/B data. A major part of the work was to develop and implement methods to update the cross section library with the temperature distribution calculated by STARCD for every region. Three different methods were investigated and implemented in McSTAR. The user subroutines in STAR-CD are modified to read the power density data and assign them to the appropriate variables in the program and to write an output data file containing the temperature, density and indexing information to perform the mapping between MCNP and STAR-CD cells. Preliminary testing of the code was performed using a 3x3 PWR pin-cell problem. The preliminary results are compared with those obtained from a STAR-CD coupled calculation with the deterministic transport code DeCART. Good agreement in the k eff and the power profile was observed. Increased computational capabilities and improvements in computational methods have accelerated interest in high fidelity modeling of nuclear reactor cores during the last several years. High-fidelity has been achieved by utilizing full core neutron transport solutions for the neutronics calculation and computational fluid dynamics solutions for the thermal-hydraulics calculation. Previous researchers have reported the coupling of 3D deterministic neutron transport method to CFD and their application to practical reactor analysis problems. One of the principal motivations of the work here was to utilize Monte Carlo methods to validate the coupled deterministic neutron transport

  7. Pellet by pellet neutron flux calculations coupled with nodal expansion method

    International Nuclear Information System (INIS)

    Aldo, Dall'Osso

    2003-01-01

    We present a technique whose aim is to replace 2-dimensional pin by pin de-homogenization, currently done in core reactor calculations with the nodal expansion method (NEM), by a 3-dimensional finite difference diffusion calculation. This fine calculation is performed as a zoom in each node taking as boundary conditions the results of the NEM calculations. The size of fine mesh is of the order of a fuel pellet. The coupling between fine and NEM calculations is realised by an albedo like boundary condition. Some examples are presented showing fine neutron flux shape near control rods or assembly grids. Other fine flux behaviour as the thermal flux rise in the fuel near the reflector is emphasised. In general the results show the interest of the method in conditions where the separability of radial and axial directions is not granted. (author)

  8. Optimization of nanoparticle focusing by coupling thermophoresis and engineered vortex in a microfluidic channel

    Science.gov (United States)

    Zhao, Chao; Cao, Zhibo; Fraser, John; Oztekin, Alparslan; Cheng, Xuanhong

    2017-01-01

    Enriching nanoparticles in an aqueous solution is commonly practiced for various applications. Despite recent advances in microfluidic technologies, a general method to concentrate nanoparticles in a microfluidic channel in a label free and continuous flow fashion is not yet available, due to strong Brownian motion on the nanoscale. Recent research of thermophoresis indicates that thermophoretic force can overcome the Brownian force to direct nanoparticle movement. Coupling thermophoresis with natural convection on the microscale has been shown to induce significant enrichment of biomolecules in a thermal diffusion column. However, the column operates in a batch process, and the concentrated samples are inconvenient to retrieve. We have recently designed a microfluidic device that combines a helical fluid motion and simple one-dimensional temperature gradient to achieve effective nanoparticle focusing in a continuous flow. The helical convection is introduced by microgrooves patterned on the channel floor, which directly controls the focusing speed and power. Here, COMSOL simulations are conducted to study how the device geometry and flow rate influence transport and subsequent nanoparticle focusing, with a constant temperature gradient. The results demonstrate a complex dependence of nanoparticle accumulation on the microgroove tilting angle, depth, and spacing, as well as channel width and flow rate. Further dimensional analyses reveal that the ratio between particle velocities induced by thermophoretic and fluid inertial forces governs the particle concentration factor, with a maximum concentration at a ratio of approximately one. This simple relationship provides fundamental insights about nanoparticle transport in coupled flow and thermal fields. The study also offers a useful guideline to the design and operation of nanoparticle concentrators based on combining engineered helical fluid motion subject to phoretic fields.

  9. Test case specifications for coupled neutronics-thermal hydraulics calculation of Gas-cooled Fast Reactor

    Science.gov (United States)

    Osuský, F.; Bahdanovich, R.; Farkas, G.; Haščík, J.; Tikhomirov, G. V.

    2017-01-01

    The paper is focused on development of the coupled neutronics-thermal hydraulics model for the Gas-cooled Fast Reactor. It is necessary to carefully investigate coupled calculations of new concepts to avoid recriticality scenarios, as it is not possible to ensure sub-critical state for a fast reactor core under core disruptive accident conditions. Above mentioned calculations are also very suitable for development of new passive or inherent safety systems that can mitigate the occurrence of the recriticality scenarios. In the paper, the most promising fuel material compositions together with a geometry model are described for the Gas-cooled fast reactor. Seven fuel pin and fuel assembly geometry is proposed as a test case for coupled calculation with three different enrichments of fissile material in the form of Pu-UC. The reflective boundary condition is used in radial directions of the test case and vacuum boundary condition is used in axial directions. During these condition, the nuclear system is in super-critical state and to achieve a stable state (which is numerical representation of operational conditions) it is necessary to decrease the reactivity of the system. The iteration scheme is proposed, where SCALE code system is used for collapsing of a macroscopic cross-section into few group representation as input for coupled code NESTLE.

  10. Benchmark evaluation of the RELAP code to calculate boiling in narrow channels

    International Nuclear Information System (INIS)

    Kunze, J.F.; Loyalka, S.K.; McKibben, J.C.; Hultsch, R.; Oladiran, O.

    1990-01-01

    The RELAP code has been tested with benchmark experiments (such as the loss-of-fluid test experiments at the Idaho National Engineering Laboratory) at high pressures and temperatures characteristic of those encountered in loss-of-coolant accidents (LOCAs) in commercial light water power reactors. Application of RELAP to the LOCA analysis of a low pressure (< 7 atm) and low temperature (< 100 degree C), plate-type research reactor, such as the University of Missouri Research Reactor (MURR), the high-flux breeder reactor, high-flux isotope reactor, and Advanced Test Reactor, requires resolution of questions involving overextrapolation to very low pressures and low temperatures, and calculations of the pulsed boiling/reflood conditions in the narrow rectangular cross-section channels (typically 2 mm thick) of the plate fuel elements. The practical concern of this problem is that plate fuel temperatures predicted by RELAP5 (MOD2, version 3) during the pulsed boiling period can reach high enough temperatures to cause plate (clad) weakening, though not melting. Since an experimental benchmark of RELAP under such LOCA conditions is not available and since such conditions present substantial challenges to the code, it is important to verify the code predictions. The comparison of the pulsed boiling experiments with the RELAP calculations involves both visual observations of void fraction versus time and measurements of temperatures near the fuel plate surface

  11. Fission product inventory calculation by a CASMO/ORIGEN coupling program

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Do Heon; Kim, Jong Kyung [Hanyang University, Seoul (Korea, Republic of); Choi, Hang Bok; Roh, Gyu Hong; Jung, In Ha [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1997-12-31

    A CASMO/ORIGEN coupling utility program was developed to predict the composition of all the fission products in spent PWR fuels. The coupling program reads the CASMO output file, modifies the ORIGEN cross section library and reconstructs the ORIGEN input file at each depletion step. In ORIGEN, the burnup equation is solved for actinides and fission products based on the fission reaction rates and depletion flux of CASMO. A sample calculation has been performed using a 14 x 14 PWR fuel assembly and the results are given in this paper. 3 refs., 1 fig., 1 tab. (Author)

  12. Fission product inventory calculation by a CASMO/ORIGEN coupling program

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Do Heon; Kim, Jong Kyung [Hanyang University, Seoul (Korea, Republic of); Choi, Hang Bok; Roh, Gyu Hong; Jung, In Ha [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1998-12-31

    A CASMO/ORIGEN coupling utility program was developed to predict the composition of all the fission products in spent PWR fuels. The coupling program reads the CASMO output file, modifies the ORIGEN cross section library and reconstructs the ORIGEN input file at each depletion step. In ORIGEN, the burnup equation is solved for actinides and fission products based on the fission reaction rates and depletion flux of CASMO. A sample calculation has been performed using a 14 x 14 PWR fuel assembly and the results are given in this paper. 3 refs., 1 fig., 1 tab. (Author)

  13. Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

    DEFF Research Database (Denmark)

    Hedegård, Erik Donovan; Kongsted, Jacob; Sauer, Stephan P. A.

    2012-01-01

    Calculation of hyperfine coupling constants (HFCs) of Electron Paramagnetic Resonance from first principles can be a beneficial compliment to experimental data in cases where the molecular structure is unknown. We have recently investigated basis set convergence of HFCs in d-block complexes...... and obtained a set of basis functions for the elements Sc–Zn, which were saturated with respect to both the Fermi contact and spin-dipolar components of the hyperfine coupling tensor [Hedeg°ard et al., J. Chem. Theory Comput., 2011, 7, pp. 4077-4087]. Furthermore, a contraction scheme was proposed leading...

  14. Coupled Model of channels in parallel and neutron kinetics in two dimensions; Modelo acoplado de canales en paralelo y cinetica neutronica en dos dimensiones

    Energy Technology Data Exchange (ETDEWEB)

    Cecenas F, M.; Campos G, R.M. [Instituto de Investigaciones Electricas, Av. Reforma 113, Col. Palmira, 62490 Cuernavaca, Morelos (Mexico)]. E-mail: mcf@iie.org.mx; Valle G, E. del [IPN, ESFM, 07738 Mexico D.F. (Mexico)

    2004-07-01

    In this work an arrangement of thermohydraulic channels is presented that represent those four quadrants of a nucleus of reactor type BWR. The channels are coupled to a model of neutronic in two dimensions that allow to generate the radial profile of power of the reactor. Nevertheless that the neutronic pattern is of two dimensions, it is supplemented with axial additional information when considering the axial profiles of power for each thermo hydraulic channel. The stationary state is obtained the one it imposes as frontier condition the same pressure drop for all the channels. This condition is satisfied to iterating on the flow of coolant in each channel to equal the pressure drop in all the channels. This stationary state is perturbed later on when modifying the values for the effective sections corresponding to an it assembles. The calculation in parallel of the neutronic and the thermo hydraulic is carried out with Vpm (Virtual parallel machine) by means of an outline teacher-slave in a local net of computers. (Author)

  15. Relativistic coupled-cluster calculations of 20Ne, 40Ar, 84Kr, and 129Xe: Correlation energies and dipole polarizabilities

    International Nuclear Information System (INIS)

    Mani, B. K.; Angom, D.; Latha, K. V. P.

    2009-01-01

    We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.

  16. Optimized iteration in coupled Monte-Carlo - Thermal-hydraulics calculations

    International Nuclear Information System (INIS)

    Hoogenboom, J.E.; Dufek, J.

    2013-01-01

    This paper describes an optimised iteration scheme for the number of neutron histories and the relaxation factor in successive iterations of coupled Monte Carlo and thermal-hydraulic reactor calculations based on the stochastic iteration method. The scheme results in an increasing number of neutron histories for the Monte Carlo calculation in successive iteration steps and a decreasing relaxation factor for the spatial power distribution to be used as input to the thermal-hydraulics calculation. The theoretical basis is discussed in detail and practical consequences of the scheme are shown, among which a nearly linear increase per iteration of the number of cycles in the Monte Carlo calculation. The scheme is demonstrated for a full PWR type fuel assembly. Results are shown for the axial power distribution during several iteration steps. A few alternative iteration methods are also tested and it is concluded that the presented iteration method is near optimal. (authors)

  17. Uncertainty and sensitivity analysis applied to coupled code calculations for a VVER plant transient

    International Nuclear Information System (INIS)

    Langenbuch, S.; Krzykacz-Hausmann, B.; Schmidt, K. D.

    2004-01-01

    The development of coupled codes, combining thermal-hydraulic system codes and 3D neutron kinetics, is an important step to perform best-estimate plant transient calculations. It is generally agreed that the application of best-estimate methods should be supplemented by an uncertainty and sensitivity analysis to quantify the uncertainty of the results. The paper presents results from the application of the GRS uncertainty and sensitivity method for a VVER-440 plant transient, which was already studied earlier for the validation of coupled codes. For this application, the main steps of the uncertainty method are described. Typical results of the method applied to the analysis of the plant transient by several working groups using different coupled codes are presented and discussed The results demonstrate the capability of an uncertainty and sensitivity analysis. (authors)

  18. Do TRPC channels support working memory? Comparing modulations of TRPC channels and working memory through G-protein coupled receptors and neuromodulators.

    Science.gov (United States)

    Reboreda, Antonio; Theissen, Frederik M; Valero-Aracama, Maria J; Arboit, Alberto; Corbu, Mihaela A; Yoshida, Motoharu

    2018-03-01

    Working memory is a crucial ability we use in daily life. However, the cellular mechanisms supporting working memory still remain largely unclear. A key component of working memory is persistent neural firing which is believed to serve short-term (hundreds of milliseconds up to tens of seconds) maintenance of necessary information. In this review, we will focus on the role of transient receptor potential canonical (TRPC) channels as a mechanism underlying persistent firing. Many years of in vitro work have been suggesting a crucial role of TRPC channels in working memory and temporal association tasks. If TRPC channels are indeed a central mechanism for working memory, manipulations which impair or facilitate working memory should have a similar effect on TRPC channel modulation. However, modulations of working memory and TRPC channels were never systematically compared, and it remains unanswered whether TRPC channels indeed contribute to working memory in vivo or not. In this article, we review the effects of G-protein coupled receptors (GPCR) and neuromodulators, including acetylcholine, noradrenalin, serotonin and dopamine, on working memory and TRPC channels. Based on comparisons, we argue that GPCR and downstream signaling pathways that activate TRPC, generally support working memory, while those that suppress TRPC channels impair it. However, depending on the channel types, areas, and systems tested, this is not the case in all studies. Further work to clarify involvement of specific TRPC channels in working memory tasks and how they are affected by neuromodulators is still necessary in the future. Copyright © 2018 Elsevier B.V. All rights reserved.

  19. Viscosity calculated in simulations of strongly coupled dusty plasmas with gas friction

    International Nuclear Information System (INIS)

    Feng Yan; Goree, J.; Liu Bin

    2011-01-01

    A two-dimensional strongly coupled dusty plasma is modeled using Langevin and frictionless molecular dynamical simulations. The static viscosity η and the wave-number-dependent viscosity η(k) are calculated from the microscopic shear in the random motion of particles. A recently developed method of calculating the wave-number-dependent viscosity η(k) is validated by comparing the results of η(k) from the two simulations. It is also verified that the Green-Kubo relation can still yield an accurate measure of the static viscosity η in the presence of a modest level of friction as in dusty plasma experiments.

  20. Development of High Precision Tsunami Runup Calculation Method Coupled with Structure Analysis

    Science.gov (United States)

    Arikawa, Taro; Seki, Katsumi; Chida, Yu; Takagawa, Tomohiro; Shimosako, Kenichiro

    2017-04-01

    The 2011 Great East Japan Earthquake (GEJE) has shown that tsunami disasters are not limited to inundation damage in a specified region, but may destroy a wide area, causing a major disaster. Evaluating standing land structures and damage to them requires highly precise evaluation of three-dimensional fluid motion - an expensive process. Our research goals were thus to develop a coupling STOC-CADMAS (Arikawa and Tomita, 2016) coupling with the structure analysis (Arikawa et. al., 2009) to efficiently calculate all stages from tsunami source to runup including the deformation of structures and to verify their applicability. We also investigated the stability of breakwaters at Kamaishi Bay. Fig. 1 shows the whole of this calculation system. The STOC-ML simulator approximates pressure by hydrostatic pressure and calculates the wave profiles based on an equation of continuity, thereby lowering calculation cost, primarily calculating from a e epi center to the shallow region. As a simulator, STOC-IC solves pressure based on a Poisson equation to account for a shallower, more complex topography, but reduces computation cost slightly to calculate the area near a port by setting the water surface based on an equation of continuity. CS3D also solves a Navier-Stokes equation and sets the water surface by VOF to deal with the runup area, with its complex surfaces of overflows and bores. STR solves the structure analysis including the geo analysis based on the Biot's formula. By coupling these, it efficiently calculates the tsunami profile from the propagation to the inundation. The numerical results compared with the physical experiments done by Arikawa et. al.,2012. It was good agreement with the experimental ones. Finally, the system applied to the local situation at Kamaishi bay. The almost breakwaters were washed away, whose situation was similar to the damage at Kamaishi bay. REFERENCES T. Arikawa and T. Tomita (2016): "Development of High Precision Tsunami Runup

  1. A modified CAS-CI approach for an efficient calculation of magnetic exchange coupling constants

    Science.gov (United States)

    Fink, Karin; Staemmler, Volker

    2013-09-01

    A modification of the conventional wavefunction-based CAS-CI method for the calculation of magnetic exchange coupling constants J in small molecules and transition metal complexes is presented. In general, CAS-CI approaches yield much too small values for J since the energies of the important charge transfer configurations are calculated with the ground state orbitals and are therefore much too high. In the present approach we improve these energies by accounting for the relaxation of the orbitals in the charge transfer configurations. The necessary relaxation energies R can be obtained in separate calculations using mononuclear or binuclear model systems. The method is applied to a few examples, small molecules, binuclear transition metal complexes, and bulk NiO. It allows to obtaining fairly reliable estimates for J at costs that are not higher than those of conventional CAS-CI calculations. Therefore, extended and very time-consuming perturbation theory (PT2), configuration interaction (CI), or coupled cluster (CC) schemes on top of the CAS-CI calculation can be avoided and the modified CAS-CI (MCAS-CI) approach can be applied to rather large systems.

  2. Python-based framework for coupled MC-TH reactor calculations

    International Nuclear Information System (INIS)

    Travleev, A.A.; Molitor, R.; Sanchez, V.

    2013-01-01

    We have developed a set of Python packages to provide a modern programming interface to codes used for analysis of nuclear reactors. Python classes can be classified by their functionality into three groups: low-level interfaces, general model classes and high-level interfaces. A low-level interface describes an interface between Python and a particular code. General model classes can be used to describe calculation geometry and meshes to represent system variables. High-level interface classes are used to convert geometry described with general model classes into instances of low-level interface classes and to put results of code calculations (read by low-interface classes) back to general model. The implementation of Python interfaces to the Monte Carlo neutronics code MCNP and thermo-hydraulic code SCF allow efficient description of calculation models and provide a framework for coupled calculations. In this paper we illustrate how these interfaces can be used to describe a pin model, and report results of coupled MCNP-SCF calculations performed for a PWR fuel assembly, organized by means of the interfaces

  3. Development of a coupling code for PWR reactor cavity radiation streaming calculation

    International Nuclear Information System (INIS)

    Zheng, Z.; Wu, H.; Cao, L.; Zheng, Y.; Zhang, H.; Wang, M.

    2012-01-01

    PWR reactor cavity radiation streaming is important for the safe of the personnel and equipment, thus calculation has to be performed to evaluate the neutron flux distribution around the reactor. For this calculation, the deterministic codes have difficulties in fine geometrical modeling and need huge computer resource; and the Monte Carlo codes require very long sampling time to obtain results with acceptable precision. Therefore, a coupling method has been developed to eliminate the two problems mentioned above in each code. In this study, we develop a coupling code named DORT2MCNP to link the Sn code DORT and Monte Carlo code MCNP. DORT2MCNP is used to produce a combined surface source containing top, bottom and side surface simultaneously. Because SDEF card is unsuitable for the combined surface source, we modify the SOURCE subroutine of MCNP and compile MCNP for this application. Numerical results demonstrate the correctness of the coupling code DORT2MCNP and show reasonable agreement between the coupling method and the other two codes (DORT and MCNP). (authors)

  4. Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters

    Energy Technology Data Exchange (ETDEWEB)

    Craw, John Simon; Nascimento, Marco Antonio Chaer [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica

    1992-12-31

    The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.

  5. Coupled-channel dynamics in the Nambu--Jona-Lasinio model

    International Nuclear Information System (INIS)

    Celenza, L.S.; Pantziris, A.; Shakin, C.M.; Szweda, J.

    1993-01-01

    We study the scalar-isoscalar sector of the Nambu--Jona-Lasinio (NJL) model and extend the model to include a description of the coupling of the quark-antiquark states to the two-pion continuum. The q bar q interaction gives rise to a sigma meson, which takes on a width and energy shift that depends upon the strength of the coupling for q+bar q→π+π. (For weak channel coupling, the resonance is located at the mass of the sigma, m σ congruent 2m q cons , where m q cons is the constituent quark mass of the NJL model.) We consider two models for the q bar q→ππ coupling. In the first model, we find a low-energy resonance, with the resonance energy E R ≤2m q cons . We then see that the values, obtained from the analysis of experimental data, of the scalar-isoscalar phase shift describing ππ scattering δ 0 0 , are not compatible with the existence of a low-mass sigma. In the second model, the resonance is pushed upward into the region of the two-quark continuum, E R >2m q cons . This second model provides an example of a phenomenon where the behavior of the q bar q T matrix is parametrized for q 2 ≤0 by a mass that is smaller than the physical mass that characterizes the pole in the T matrix. The behavior of the second model suggests how the absence of experimental evidence for a low-mass sigma may be reconciled with the importance of such a meson in nuclear structure studies

  6. Transient coupled calculations of the Molten Salt Fast Reactor using the Transient Fission Matrix approach

    Energy Technology Data Exchange (ETDEWEB)

    Laureau, A., E-mail: laureau.axel@gmail.com; Heuer, D.; Merle-Lucotte, E.; Rubiolo, P.R.; Allibert, M.; Aufiero, M.

    2017-05-15

    Highlights: • Neutronic ‘Transient Fission Matrix’ approach coupled to the CFD OpenFOAM code. • Fission Matrix interpolation model for fast spectrum homogeneous reactors. • Application for coupled calculations of the Molten Salt Fast Reactor. • Load following, over-cooling and reactivity insertion transient studies. • Validation of the reactor intrinsic stability for normal and accidental transients. - Abstract: In this paper we present transient studies of the Molten Salt Fast Reactor (MSFR). This generation IV reactor is characterized by a liquid fuel circulating in the core cavity, requiring specific simulation tools. An innovative neutronic approach called “Transient Fission Matrix” is used to perform spatial kinetic calculations with a reduced computational cost through a pre-calculation of the Monte Carlo spatial and temporal response of the system. Coupled to this neutronic approach, the Computational Fluid Dynamics code OpenFOAM is used to model the complex flow pattern in the core. An accurate interpolation model developed to take into account the thermal hydraulics feedback on the neutronics including reactivity and neutron flux variation is presented. Finally different transient studies of the reactor in normal and accidental operating conditions are detailed such as reactivity insertion and load following capacities. The results of these studies illustrate the excellent behavior of the MSFR during such transients.

  7. Transient coupled calculations of the Molten Salt Fast Reactor using the Transient Fission Matrix approach

    International Nuclear Information System (INIS)

    Laureau, A.; Heuer, D.; Merle-Lucotte, E.; Rubiolo, P.R.; Allibert, M.; Aufiero, M.

    2017-01-01

    Highlights: • Neutronic ‘Transient Fission Matrix’ approach coupled to the CFD OpenFOAM code. • Fission Matrix interpolation model for fast spectrum homogeneous reactors. • Application for coupled calculations of the Molten Salt Fast Reactor. • Load following, over-cooling and reactivity insertion transient studies. • Validation of the reactor intrinsic stability for normal and accidental transients. - Abstract: In this paper we present transient studies of the Molten Salt Fast Reactor (MSFR). This generation IV reactor is characterized by a liquid fuel circulating in the core cavity, requiring specific simulation tools. An innovative neutronic approach called “Transient Fission Matrix” is used to perform spatial kinetic calculations with a reduced computational cost through a pre-calculation of the Monte Carlo spatial and temporal response of the system. Coupled to this neutronic approach, the Computational Fluid Dynamics code OpenFOAM is used to model the complex flow pattern in the core. An accurate interpolation model developed to take into account the thermal hydraulics feedback on the neutronics including reactivity and neutron flux variation is presented. Finally different transient studies of the reactor in normal and accidental operating conditions are detailed such as reactivity insertion and load following capacities. The results of these studies illustrate the excellent behavior of the MSFR during such transients.

  8. [Multi-channel in vivo recording techniques: analysis of phase coupling between spikes and rhythmic oscillations of local field potentials].

    Science.gov (United States)

    Wang, Ce-Qun; Chen, Qiang; Zhang, Lu; Xu, Jia-Min; Lin, Long-Nian

    2014-12-25

    The purpose of this article is to introduce the measurements of phase coupling between spikes and rhythmic oscillations of local field potentials (LFPs). Multi-channel in vivo recording techniques allow us to record ensemble neuronal activity and LFPs simultaneously from the same sites in the brain. Neuronal activity is generally characterized by temporal spike sequences, while LFPs contain oscillatory rhythms in different frequency ranges. Phase coupling analysis can reveal the temporal relationships between neuronal firing and LFP rhythms. As the first step, the instantaneous phase of LFP rhythms can be calculated using Hilbert transform, and then for each time-stamped spike occurred during an oscillatory epoch, we marked instantaneous phase of the LFP at that time stamp. Finally, the phase relationships between the neuronal firing and LFP rhythms were determined by examining the distribution of the firing phase. Phase-locked spikes are revealed by the non-random distribution of spike phase. Theta phase precession is a unique phase relationship between neuronal firing and LFPs, which is one of the basic features of hippocampal place cells. Place cells show rhythmic burst firing following theta oscillation within a place field. And phase precession refers to that rhythmic burst firing shifted in a systematic way during traversal of the field, moving progressively forward on each theta cycle. This relation between phase and position can be described by a linear model, and phase precession is commonly quantified with a circular-linear coefficient. Phase coupling analysis helps us to better understand the temporal information coding between neuronal firing and LFPs.

  9. The coupled-channel T-matrix: its lowest-order Born + Lanczos approximants

    International Nuclear Information System (INIS)

    Znojil, M.

    1995-01-01

    Three iterative methods of solution of the Lippmann-Schwinger equations (viz., the method of continued fractions by J.Horacek and T.Sasakawa), its Born-remainder modification and a coupled-channel matrix-continued-fraction generalization are all interpreted as special cases of a common iterative matrix prescription. Firstly, in terms of certain asymmetric projectors P≠P + , we re-derive the three particular older methods as different realizations of the well-known Lanczos inversion. Then, a generalized iteration method is proposed as a Born-like re-arrangement of any intermediate Lanczos iteration step. A maximal flexibility is achieved in the formalism which might compete with the standard Pade re-summations in practice. Its first few truncations are listed, therefore. 26 refs., 1 tab

  10. Second law analysis for hydromagnetic couple stress fluid flow through a porous channel

    Directory of Open Access Journals (Sweden)

    S.O. Kareem

    2016-06-01

    Full Text Available In this work, the combined effects of magnetic field and ohmic heating on the entropy generation rate in the flow of couple stress fluid through a porous channel are investigated. The equations governing the fluid flow are formulated, non-dimensionalised and solved using a rapidly convergent semi-analytical Adomian decomposition method (ADM. The result of the computation shows a significant dependence of fluid’s thermophysical parameters on Joule’s dissipation as well as decline in the rate of change of fluid momentum due to the interplay between Lorentz and viscous forces. Moreover, the rate of entropy generation in the flow system drops as the magnitude of the magnetic field increases.

  11. Parametric study of the stability properties of a thermo hydraulic channel coupled to punctual kinetics

    International Nuclear Information System (INIS)

    Cecenas F, M.; Campos G, R.M.

    2005-01-01

    The reason of decay is the indicator of stability usually used in the literature to evaluate stability of boiling water reactors, however, in the operation of this type of reactors is considered the length of boiling like an auxiliary parameter for the evaluation of stability. In this work its are studied the variation of these two indicators when modifying a given an operation parameter in a model of a thermo hydraulic channel coupled to punctual kinetics, maintaining all the other input constant variables. The parameters selected for study are the axial profile of power, the subcooling, the flow of coolant and the thermal power. The study is supplemented by means of real data of plant using the one Benchmark of Ringhals, and the results for the case of the ratio of decay its are compared with the decay reasons obtained by means of autoregression models of the local instrumentation of neutron flux. (Author)

  12. Fast neutron scattering from soft nuclei: coupled-channel formalism and illustrations

    International Nuclear Information System (INIS)

    Delaroche, J.P.

    1986-01-01

    Spectra of most of the even-even nuclei have a character which is neither that of a pure vibrator nor that of a pure rotor. Instead, the nuclear spectra display very often both characters. Therefore, improvements in the analysises of nucleon scattering and reaction cross sections require that appropriate collective models of nuclear structure be used. A selection of these models is reviewed, and suggestions are given as to how to extend the familiar coupled-channel formalism to incorporate these enriched collective pictures. These extensions are primarily intended to describe inelastic scattering from levels belonging to β - , γ - and octupole bands. Illustrations are given for neutron and proton scattering off various nuclei [fr

  13. Stability of the Zagreb realization of the Carnegie-Mellon-Berkeley coupled-channels unitary model

    Science.gov (United States)

    Osmanović, H.; Ceci, S.; Švarc, A.; Hadžimehmedović, M.; Stahov, J.

    2011-09-01

    In Hadžimehmedović [Phys. Rev. CPRVCAN0556-281310.1103/PhysRevC.84.035204 84, 035204 (2011)] we have used the Zagreb realization of Carnegie-Melon-Berkeley coupled-channel, unitary model as a tool for extracting pole positions from the world collection of partial-wave data, with the aim of eliminating model dependence in pole-search procedures. In order that the method is sensible, we in this paper discuss the stability of the method with respect to the strong variation of different model ingredients. We show that the Zagreb CMB procedure is very stable with strong variation of the model assumptions and that it can reliably predict the pole positions of the fitted partial-wave amplitudes.

  14. Stability of the Zagreb realization of the Carnegie-Mellon-Berkeley coupled-channels unitary model

    International Nuclear Information System (INIS)

    Osmanovic, H.; Hadzimehmedovic, M.; Stahov, J.; Ceci, S.; Svarc, A.

    2011-01-01

    In Hadzimehmedovicet al.[Phys. Rev. C 84, 035204 (2011)] we have used the Zagreb realization of Carnegie-Melon-Berkeley coupled-channel, unitary model as a tool for extracting pole positions from the world collection of partial-wave data, with the aim of eliminating model dependence in pole-search procedures. In order that the method is sensible, we in this paper discuss the stability of the method with respect to the strong variation of different model ingredients. We show that the Zagreb CMB procedure is very stable with strong variation of the model assumptions and that it can reliably predict the pole positions of the fitted partial-wave amplitudes.

  15. Three-body coupled-channel theory of scattering and breakup of light and heavy ions

    International Nuclear Information System (INIS)

    Kamimura, M.; Kameyama, H.; Kawai, M.; Sakuragi, Y.; Iseri, Y.; Yahiro, M.; Tanifuji, M.

    1986-09-01

    It is shown that the method of coupled discretized continuum channels (CDCC) based on the three-body model for direct reactions is very successful in explaining the following, recently developed experiments using deuteron, 6 Li and 7 Li projectiles whose breakup threshold energies are very low: (i) Precise measurement of all the possible analyzing powers in elastic scattering of polarized deuteron at 56 MeV, (ii) scattering of polarized deuteron at intermediate energies, (iii) deuteron projectile breakup at 56 MeV, (iv) scattering of polarized 7 Li at 20 and 44 MeV and (v) projectile breakup of 6 Li at 178 MeV and 7 Li at 70 MeV. The CDCC analyses of those data are made transparently with no adjustable parameters. (author)

  16. Chemical trend of exchange coupling in diluted magnetic II-VI semiconductors: Ab initio calculations

    Science.gov (United States)

    Chanier, T.; Virot, F.; Hayn, R.

    2009-05-01

    We have calculated the chemical trend of magnetic exchange parameters ( Jdd , Nα , and Nβ ) of Zn-based II-VI semiconductors ZnA ( A=O , S, Se, and Te) doped with Co or Mn. We show that a proper treatment of electron correlations by the local spin-density approximation (LSDA)+U method leads to good agreement between experimental and theoretical values of the nearest-neighbor exchange coupling Jdd between localized 3d spins in contrast to the LSDA method. The exchange couplings between localized spins and doped electrons in the conduction band Nα are in good agreement with experiment as well. But the values for Nβ (coupling to doped holes in the valence band) indicate a crossover from weak coupling (for A=Te and Se) to strong coupling (for A=O ) and a localized hole state in ZnO:Mn. This hole localization explains the apparent discrepancy between photoemission and magneto-optical data for ZnO:Mn.

  17. Measurement of the Higgs boson coupling properties in the diphoton, ZZ and WW decay channels using the ATLAS detector

    CERN Document Server

    Gupta, Ruchi; The ATLAS collaboration

    2017-01-01

    The coupling properties of the Higgs boson are studied in the diphoton, ZZ to four-lepton decay channels using 36.1 fb$^{-1}$ of $pp$ collision data from the LHC at a centre-of-mass energy of 13 TeV collected by the ATLAS detector. Measurements of simplified template cross sections, designed to measure the different Higgs boson production processes in specific regions of phase space, are reported for diphoton and four-leptons decay channels. Cross sections for different higgs boson production modes are interpreted in terms of coupling modifiers. In ZZ decay channel, the tensor structure of the Higgs boson couplings is studied using an effective Lagrangian approach for the description of interactions beyond the Standard Model.

  18. Thermohydraulic calculations in rectangular channels for RA-6 type reactors with transition regime

    International Nuclear Information System (INIS)

    Sillin, N; Vertullo, A.; Masson, V.; Hilal, R

    2009-01-01

    In August 2000 and within the framework of the RA-6 core conversion from high to low enrichment (20%), a preliminary analysis was performed to evaluate the maximum power that the reactor could operate with the new kernel without makeing substantial changes. This meant keeping intact, for example, the concrete shield of the pool and the nucleus inlet and outlet pipes embedded in the walls. Preliminary results indicated that for these boundary conditions a maximum power of about 3 MWt could be achieved. In August 2005 the project was resumed and new calculations performed taking as a starting point the ECBE plate fuel element(U3O8-Al). A core was developed with cooling channle widths of 2.6 mm for the control fuel elements and 2.7 mm for standard fuel elements. The thermo-hydraulic calculation puts in evidence that coolant flow into the core was in the transitional regime for the vast majority of configurations. While TERMIC code, used for thermo-hydraulic design, has been extensively tested and validated for use in research reactors under turbulent and laminar flows, this is not so for transition conditions. The transition regime is strongly dependent on conditions such as flow inlet characteristics, channel geometry, etc.. and therefore there are no reliable correlations for general use. For this reason we found it convenient to carry out experiments simulating the working conditions in order to adjust the code results with experimental data. In the present work we show the experimental results, the simulation of the experiences using the TERMIC code, and the adjustments made to the correlations used by the code so that it can be applied to the thermo-hydraulic design of the new core. [es

  19. Calculation of marine propeller static strength based on coupled BEM/FEM

    Directory of Open Access Journals (Sweden)

    YE Liyu

    2017-10-01

    Full Text Available [Objectives] The reliability of propeller stress has a great influence on the safe navigation of a ship. To predict propeller stress quickly and accurately,[Methods] a new numerical prediction model is developed by coupling the Boundary Element Method(BEMwith the Finite Element Method (FEM. The low order BEM is used to calculate the hydrodynamic load on the blades, and the Prandtl-Schlichting plate friction resistance formula is used to calculate the viscous load. Next, the calculated hydrodynamic load and viscous correction load are transmitted to the calculation of the Finite Element as surface loads. Considering the particularity of propeller geometry, a continuous contact detection algorithm is developed; an automatic method for generating the finite element mesh is developed for the propeller blade; a code based on the FEM is compiled for predicting blade stress and deformation; the DTRC 4119 propeller model is applied to validate the reliability of the method; and mesh independence is confirmed by comparing the calculated results with different sizes and types of mesh.[Results] The results show that the calculated blade stress and displacement distribution are reliable. This method avoids the process of artificial modeling and finite element mesh generation, and has the advantages of simple program implementation and high calculation efficiency.[Conclusions] The code can be embedded into the code of theoretical and optimized propeller designs, thereby helping to ensure the strength of designed propellers and improve the efficiency of propeller design.

  20. Tetraquark candidate Zc(3900) from coupled-channel scattering - how to extract hadronic interactions? -

    Science.gov (United States)

    Ikeda, Yoichi

    2018-03-01

    We present recent progress of lattice QCD studies on hadronic interactions which play a crucial role to understand the properties of atomic nuclei and hadron resonances. There are two methods, the plateau method (or the direct method) and the HAL QCD method, to study the hadronic interactions. In the plateau method, the determination of a ground state energy from the temporal correlation functions of multi-hadron systems is a key to reliably extract the physical observables. It turns out that, due to the contamination of excited elastic scattering states nearby, one can easily be misled by a fake plateau into extracting the ground state energy. We introduce a consistency check (sanity check) which can rule out obviously false results obtained from a fake plateau, and find that none of the results obtained at the moment for two-baryon systems in the plateau method pass the test. On the other hand, the HAL QCD method is free from the fake-plateau problem. We investigate the systematic uncertainties of the HAL QCD method, which are found to be well controlled. On the basis of the HAL QCD method, the structure of the tetraquark candidate Zc(3900), which was experimentally reported in e+e- collisions, is studied by the s-wave two-meson coupled-channel scattering. The results show that the Zc(3900) is not a conventional resonance but a threshold cusp. A semi-phenomenological analysis with the coupled-channel interaction to the experimentally observed decay mode is also presented to confirm the conclusion.

  1. Calculation of channels for forming and transport of medical proton beams at the JINR phasotron

    International Nuclear Information System (INIS)

    Kuz'min, E.S.; Mirokhin, I.V.; Molokanov, A.G.; Obukhov, Yu.L.; Savchenko, O.V.

    1984-01-01

    Results of numerical simulation of shaping and transporting processes of therapeutic proton beams with a modified Bragg curve at the JINR phasotron are presented. The mean energy of proton beams are about 100, 130 and 200 MeV. To provide the flat-topped depth-dose distributions with a steep back slope, the method of shaping with a necessary energy spectrum from a nonmonoenergetic beam is used. It is shown by the calculations that it is possible to choose such modes of the channel operation at which clinical-physical requirements to the parameters of medical proton beams are satisfied. Extensions of flat-tops of dose peaks are 1.3 g/cm 2 , 1.7 g/cm 2 and 3.5 g/cm 2 for the 100 MeV, 130 MeV and 200 MeV beam energies, respectively. Dose rate in the peaks of modified distributions are not less than 100 rad per minute

  2. 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

  3. Investigating the relationship between watching satellite channels and intimacy and marital satisfaction of couples in Isfahan, Iran, in 2014

    OpenAIRE

    Babaie, Zohre; Keshvari, Mahrokh; Zamani, Ahmadreza

    2016-01-01

    Background: In the age of communication and media that families are rapidly driven towards using satellite channels and other media, considering family health in this regard is essential. A determinant of health is marital satisfaction. The aim of this study was to investigate the relationship between watching satellite channels and intimacy and marital satisfaction in Isfahan, Iran. Materials and Methods: This cross-sectional and correlational study was conducted on one group of 480 couples ...

  4. Uplink scheduling and adjacent-channel coupling loss analysis for TD-LTE deployment.

    Science.gov (United States)

    Yeo, Woon-Young; Moon, Sung Ho; Kim, Jae-Hoon

    2014-01-01

    TD-LTE, one of the two duplexing modes in LTE, operates in unpaired spectrum and has the advantages of TDD-based technologies. It is expected that TD-LTE will be more rapidly deployed in near future and most of WiMax operators will upgrade their networks to TD-LTE gradually. Before completely upgrading to TD-LTE, WiMax may coexist with TD-LTE in an adjacent frequency band. In addition, multiple TD-LTE operators may deploy their networks in adjacent bands. When more than one TDD network operates in adjacent frequency bands, severe interference may happen due to adjacent channel interference (ACI) and unsynchronized operations. In this paper, coexistence issues between TD-LTE and other systems are analyzed and coexistence requirements are provided. This paper has three research objectives. First, frame synchronization between TD-LTE and WiMax is discussed by investigating possible combinations of TD-LTE and WiMax configurations. Second, an uplink scheduling algorithm is proposed to utilize a leakage pattern of ACI in synchronized operations. Third, minimum requirements for coexistence in unsynchronized operations are analyzed by introducing a concept of adjacent-channel coupling loss. From the analysis and simulation results, we can see that coexistence of TD-LTE with other TDD systems is feasible if the two networks are synchronized. For the unsynchronized case, some special cell-site engineering techniques may be required to reduce the ACI.

  5. Coupled Landscape and Channel Dynamics in the Ganges-Brahmaputra Tidal Deltaplain, Southwest Bangladesh

    Science.gov (United States)

    Bomer, J.; Wilson, C.; Hale, R. P.

    2017-12-01

    In the Ganges-Brahmaputra Delta (GBD) and other tide-dominated systems, periodic flooding of the land surface during the tidal cycle promotes sediment accretion and surface elevation gain over time. However, over the past several decades, anthropogenic modification of the GBD tidal deltaplain through embankment construction has precluded sediment delivery to catchment areas, leading to widespread channel siltation and subsidence in poldered landscapes. Amongst the current discussion on GBD sustainability, the relationship between tidal inundation period and resultant sedimentation in natural and embanked settings remains unclear. Moreover, an evaluation of how riparian sedimentology and stratigraphic architecture changes across the GBD tidal-fluvial spectrum is notably absent, despite its critical importance in assessing geomorphic change in human-impacted transitional environments. To provide local-scale, longitudinal trends of coupled landscape-channel dynamics, an array of surface elevation tables, groundwater piezometers, and sediment traps deployed in natural and embanked settings have been monitored seasonally over a time span of 4 years. This knowledge base will be extended across the GBD tidal-fluvial transition by collecting sediment cores from carefully selected point bars along the Gorai River. Sediments will be analyzed for lithologic, biostratigraphic, and geochemical properties to provide an integrated framework for discerning depositional zones and associated facies assemblages across this complex transitional environment. Preliminary comparisons of accretion and hydroperiod data suggest that inundation duration strongly governs mass accumulation on the intertidal platform, though other factors such as mass extraction from sediment source and vegetation density may play secondary roles.

  6. Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

    Energy Technology Data Exchange (ETDEWEB)

    Epifanovsky, Evgeny [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States); Department of Chemistry, University of California, Berkeley, California 94720 (United States); Q-Chem Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588 (United States); Klein, Kerstin; Gauss, Jürgen [Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany); Stopkowicz, Stella [Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, N-0315 Oslo (Norway); Krylov, Anna I. [Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States)

    2015-08-14

    We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for property calculations. Both the full two-electron treatment and the mean-field approximation (a partial account of the two-electron contributions) have been implemented and benchmarked using several small molecules containing elements up to the fourth row of the periodic table. The benchmark results show the excellent performance of the perturbative treatment and the mean-field approximation. When used with an appropriate basis set, the errors with respect to experiment are below 5% for the considered examples. The findings regarding basis-set requirements are in agreement with previous studies. The impact of different correlation treatment in zeroth-order wave functions is analyzed. Overall, the EOM-IP-CCSD, EOM-EA-CCSD, EOM-EE-CCSD, and EOM-SF-CCSD wave functions yield SOCs that agree well with each other (and with the experimental values when available). Using an EOM-CCSD approach that provides a more balanced description of the target states yields more accurate results.

  7. MCNPX and MCB coupled methodology for the burnup calculation of the KIPT accelerator driven subcritical system

    International Nuclear Information System (INIS)

    Zhong, Z.; Gohar, Y.; Talamo, A.

    2009-01-01

    Argonne National Laboratory (ANL) of USA and Kharkov Inst. of Physics and Technology (KIPT) of Ukraine have been collaborating on the conceptual design development of an electron accelerator driven subcritical facility (ADS). The facility will be utilized for basic research, medical isotopes production, and training young nuclear specialists. The burnup methodology and analysis of the KIPT ADS are presented in this paper. MCNPX and MCB Monte Carlo computer codes have been utilized. MCNPX has the capability of performing electron, photon and neutron coupled transport problems, but it lacks the burnup capability for driven subcritical systems. MCB has the capability for performing the burnup calculation of driven subcritical systems, while it cannot transport electrons. A calculational methodology coupling MCNPX and MCB has been developed, which can exploit the electrons transport capability of MCNPX for neutron production and the burnup capability of MCB for driven subcritical systems. In this procedure, a neutron source file is generated using MCNPX transport calculation, preserving the neutrons yield from photonuclear reactions initiated by electrons, and this source file is utilized by MCB for the burnup analyses with the same geometrical model. In this way, the ADS depletion calculation can be accurately. (authors)

  8. Entangled state teleportation through a couple of quantum channels composed of XXZ dimers in an Ising- XXZ diamond chain

    Science.gov (United States)

    Rojas, M.; de Souza, S. M.; Rojas, Onofre

    2017-02-01

    The quantum teleportation plays an important role in quantum information process, in this sense, the quantum entanglement properties involving an infinite chain structure is quite remarkable because real materials could be well represented by an infinite chain. We study the teleportation of an entangled state through a couple of quantum channels, composed by Heisenberg dimers in an infinite Ising-Heisenberg diamond chain, the couple of chains are considered sufficiently far away from each other to be ignored the any interaction between them. To teleporting a couple of qubits through the quantum channel, we need to find the average density operator for Heisenberg spin dimers, which will be used as quantum channels. Assuming the input state as a pure state, we can apply the concept of fidelity as a useful measurement of teleportation performance of a quantum channel. Using the standard teleportation protocol, we have derived an analytical expression for the output concurrence, fidelity, and average fidelity. We study in detail the effects of coupling parameters, external magnetic field and temperature dependence of quantum teleportation. Finally, we explore the relations between entanglement of the quantum channel, the output entanglement and the average fidelity of the system. Through a kind of phase diagram as a function of Ising-Heisenberg diamond chain model parameters, we illustrate where the quantum teleportation will succeed and a region where the quantum teleportation could fail.

  9. Improving radiation hardness in space-based Charge-Coupled Devices through the narrowing of the charge transfer channel

    Science.gov (United States)

    Hall, D. J.; Skottfelt, J.; Soman, M. R.; Bush, N.; Holland, A.

    2017-12-01

    Charge-Coupled Devices (CCDs) have been the detector of choice for imaging and spectroscopy in space missions for several decades, such as those being used for the Euclid VIS instrument and baselined for the SMILE SXI. Despite the many positive properties of CCDs, such as the high quantum efficiency and low noise, when used in a space environment the detectors suffer damage from the often-harsh radiation environment. High energy particles can create defects in the silicon lattice which act to trap the signal electrons being transferred through the device, reducing the signal measured and effectively increasing the noise. We can reduce the impact of radiation on the devices through four key methods: increased radiation shielding, device design considerations, optimisation of operating conditions, and image correction. Here, we concentrate on device design operations, investigating the impact of narrowing the charge-transfer channel in the device with the aim of minimising the impact of traps during readout. Previous studies for the Euclid VIS instrument considered two devices, the e2v CCD204 and CCD273, the serial register of the former having a 50 μm channel and the latter having a 20 μm channel. The reduction in channel width was previously modelled to give an approximate 1.6× reduction in charge storage volume, verified experimentally to have a reduction in charge transfer inefficiency of 1.7×. The methods used to simulate the reduction approximated the charge cloud to a sharp-edged volume within which the probability of capture by traps was 100%. For high signals and slow readout speeds, this is a reasonable approximation. However, for low signals and higher readout speeds, the approximation falls short. Here we discuss a new method of simulating and calculating charge storage variations with device design changes, considering the absolute probability of capture across the pixel, bringing validity to all signal sizes and readout speeds. Using this method, we

  10. Dispersion calculation method based on S-transform and coordinate rotation for Love channel waves with two components

    Science.gov (United States)

    Feng, Lei; Zhang, Yugui

    2017-08-01

    Dispersion analysis is an important part of in-seam seismic data processing, and the calculation accuracy of the dispersion curve directly influences pickup errors of channel wave travel time. To extract an accurate channel wave dispersion curve from in-seam seismic two-component signals, we proposed a time-frequency analysis method based on single-trace signal processing; in addition, we formulated a dispersion calculation equation, based on S-transform, with a freely adjusted filter window width. To unify the azimuth of seismic wave propagation received by a two-component geophone, the original in-seam seismic data undergoes coordinate rotation. The rotation angle can be calculated based on P-wave characteristics, with high energy in the wave propagation direction and weak energy in the vertical direction. With this angle acquisition, a two-component signal can be converted to horizontal and vertical directions. Because Love channel waves have a particle vibration track perpendicular to the wave propagation direction, the signal in the horizontal and vertical directions is mainly Love channel waves. More accurate dispersion characters of Love channel waves can be extracted after the coordinate rotation of two-component signals.

  11. An efficient method for hybrid density functional calculation with spin-orbit coupling

    Science.gov (United States)

    Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

    2018-03-01

    In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

  12. State-selective multireference coupled-cluster theory: In pursuit of property calculation

    International Nuclear Information System (INIS)

    Ghose, K.B.; Piecuch, P.; Pal, S.; Adamowicz, L.

    1996-01-01

    In this work, we examine the efficiency of the recently developed [P. Piecuch et al., J. Chem. Phys. 99, 6732 (1993)] state-selective (SS) multi-reference (MR) coupled-cluster (CC) method for calculation of molecular properties. In our earlier papers, we demonstrated that the SSMRCC method with inclusion of single, double, and internal and semi-internal triple excitations [SSCCSD(T) approach] is capable of providing an accurate description of the ground-state potential energy surfaces. In this paper, we present the dipole moment and polarizability values of the HF molecule at equilibrium and stretched geometries calculated using finite field technique and SSCCSD(T) ansatz. The calculations use double zeta quality basis sets with and without polarization functions. Molecular orbital basis sets include both relaxed and nonrelaxed orbitals. copyright 1996 American Institute of Physics

  13. Calculation of dose rate in escape channel of Research Irradiating Facility Army Technology Center using code MCNPX

    International Nuclear Information System (INIS)

    Gomes, Renato G.; Rebello, Wilson F.; Vellozo, Sergio O.; Moreira Junior, Luis; Vital, Helio C.; Rusin, Tiago; Silva, Ademir X.

    2013-01-01

    In order to evaluate new lines of research in the area of irradiation of materials external to the research irradiating facility Army Technology Center (CTEx), it is necessary to study security parameters and magnitude of the dose rates from their channels of escape. The objective was to calculate, with the code MCNPX, dose rates (Gy / min) on the interior and exterior of the four-channel leakage gamma irradiator. The channels were designed to leak radiation on materials properly disposed in the area outside the irradiator larger than the expected volume of irradiation chambers (50 liters). This study aims to assess the magnitude of dose rates within the channels, as well as calculate the angle of beam output range outside the channel for analysis as to its spread, and evaluation of safe conditions of their operators (protection radiological). The computer simulation was performed by distributing virtual dosimeter ferrous sulfate (Fricke) in the longitudinal axis of the vertical drain channels (anterior and posterior) and horizontal (top and bottom). The results showed a collimating the beams irradiated on each of the channels to the outside, with values of the order of tenths of Gy / min as compared to the maximum amount of operation of the irradiator chamber (33 Gy / min). The external beam irradiation in two vertical channels showed a distribution shaped 'trunk pyramid', not collimated, so scattered, opening angle 83 ° in the longitudinal direction and 88 in the transverse direction. Thus, the cases allowed the evaluation of materials for irradiation outside the radiator in terms of the magnitude of the dose rates and positioning of materials, and still be able to take the necessary care in mounting shield for radiation protection by operators, avoiding exposure to ionizing radiation. (author)

  14. Channel coupling and distortion effects in the excitation of the 02+ state in 12C by alpha scattering

    International Nuclear Information System (INIS)

    Bauhoff, W.

    1983-01-01

    The excitation of the 0 2 + (7.65 MeV) state in 12 C by inelastic alpha scattering is investigated using microscopic resonating-group wave-functions in a coupled channel folding model. The importance of coupling to other states and the influence of varying the optical potential in the excited states is studied. Both effects must be taken into account for a quantitative description

  15. Thermodynamic coupling between activation and inactivation gating in potassium channels revealed by free energy molecular dynamics simulations.

    Science.gov (United States)

    Pan, Albert C; Cuello, Luis G; Perozo, Eduardo; Roux, Benoît

    2011-12-01

    The amount of ionic current flowing through K(+) channels is determined by the interplay between two separate time-dependent processes: activation and inactivation gating. Activation is concerned with the stimulus-dependent opening of the main intracellular gate, whereas inactivation is a spontaneous conformational transition of the selectivity filter toward a nonconductive state occurring on a variety of timescales. A recent analysis of multiple x-ray structures of open and partially open KcsA channels revealed the mechanism by which movements of the inner activation gate, formed by the inner helices from the four subunits of the pore domain, bias the conformational changes at the selectivity filter toward a nonconductive inactivated state. This analysis highlighted the important role of Phe103, a residue located along the inner helix, near the hinge position associated with the opening of the intracellular gate. In the present study, we use free energy perturbation molecular dynamics simulations (FEP/MD) to quantitatively elucidate the thermodynamic basis for the coupling between the intracellular gate and the selectivity filter. The results of the FEP/MD calculations are in good agreement with experiments, and further analysis of the repulsive, van der Waals dispersive, and electrostatic free energy contributions reveals that the energetic basis underlying the absence of inactivation in the F103A mutation in KcsA is the absence of the unfavorable steric interaction occurring with the large Ile100 side chain in a neighboring subunit when the intracellular gate is open and the selectivity filter is in a conductive conformation. Macroscopic current analysis shows that the I100A mutant indeed relieves inactivation in KcsA, but to a lesser extent than the F103A mutant.

  16. Fast and accurate inductance and coupling calculation for a multi-layer Nb process

    International Nuclear Information System (INIS)

    Fourie, Coenrad J; Takahashi, Akitomo; Yoshikawa, Nobuyuki

    2015-01-01

    Currently, fabrication processes for superconductive integrated circuits are moving to multiple wiring and shielding layers, some of which are placed below the main ground plane (GP) and device layers. The Advanced Industrial Science and Technology advanced process (ADP2) was the first such multi-layer Nb process with planarized passive transmission line and GP layers below the junction layer, and is at the time of writing still the most developed. This process allows complex circuit designs, and accurate inductance extraction helps to push the boundaries of the layouts possible. We show that the position of ground connections between ground layers influences the inductance of structures for which these GPs act as return path, and that this needs to be accounted for in modelling. However, due to the number of wiring layers and GPs, full layout modelling of large cells causes long calculation times. In this paper we discuss methods with which to reduce model size, and calibrate InductEx calculations using these methods against measured results. We show that model reduction followed by calibration results in fast calculation times while good accuracy is maintained. We also show that InductEx correctly handles coupling between conductors in a multi-layer layout, and how to model layouts to gauge unwanted coupling between power lines and single flux quantum electronics. (paper)

  17. New method for calculating the coupling coefficient in graded index optical fibers

    Science.gov (United States)

    Savović, Svetislav; Djordjevich, Alexandar

    2018-05-01

    A simple method is proposed for determining the mode coupling coefficient D in graded index multimode optical fibers. It only requires observation of the output modal power distribution P(m, z) for one fiber length z as the Gaussian launching modal power distribution changes, with the Gaussian input light distribution centered along the graded index optical fiber axis (θ0 = 0) without radial offset (r0 = 0). A similar method we previously proposed for calculating the coupling coefficient D in a step-index multimode optical fibers where the output angular power distributions P(θ, z) for one fiber length z with the Gaussian input light distribution launched centrally along the step-index optical fiber axis (θ0 = 0) is needed to be known.

  18. Coupling-matrix approach to the Chern number calculation in disordered systems

    International Nuclear Information System (INIS)

    Zhang Yi-Fu; Ju Yan; Sheng Li; Shen Rui; Xing Ding-Yu; Yang Yun-You; Sheng Dong-Ning

    2013-01-01

    The Chern number is often used to distinguish different topological phases of matter in two-dimensional electron systems. A fast and efficient coupling-matrix method is designed to calculate the Chern number in finite crystalline and disordered systems. To show its effectiveness, we apply the approach to the Haldane model and the lattice Hofstadter model, and obtain the correct quantized Chern numbers. The disorder-induced topological phase transition is well reproduced, when the disorder strength is increased beyond the critical value. We expect the method to be widely applicable to the study of topological quantum numbers. (rapid communication)

  19. Tuning the allosteric regulation of artificial muscarinic and dopaminergic ligand-gated potassium channels by protein engineering of G protein-coupled receptors

    Science.gov (United States)

    Moreau, Christophe J.; Revilloud, Jean; Caro, Lydia N.; Dupuis, Julien P.; Trouchet, Amandine; Estrada-Mondragón, Argel; Nieścierowicz, Katarzyna; Sapay, Nicolas; Crouzy, Serge; Vivaudou, Michel

    2017-01-01

    Ligand-gated ion channels enable intercellular transmission of action potential through synapses by transducing biochemical messengers into electrical signal. We designed artificial ligand-gated ion channels by coupling G protein-coupled receptors to the Kir6.2 potassium channel. These artificial channels called ion channel-coupled receptors offer complementary properties to natural channels by extending the repertoire of ligands to those recognized by the fused receptors, by generating more sustained signals and by conferring potassium selectivity. The first artificial channels based on the muscarinic M2 and the dopaminergic D2L receptors were opened and closed by acetylcholine and dopamine, respectively. We find here that this opposite regulation of the gating is linked to the length of the receptor C-termini, and that C-terminus engineering can precisely control the extent and direction of ligand gating. These findings establish the design rules to produce customized ligand-gated channels for synthetic biology applications. PMID:28145461

  20. Investigating the relationship between watching satellite channels and intimacy and marital satisfaction of couples in Isfahan, Iran, in 2014.

    Science.gov (United States)

    Babaie, Zohre; Keshvari, Mahrokh; Zamani, Ahmadreza

    2016-01-01

    In the age of communication and media that families are rapidly driven towards using satellite channels and other media, considering family health in this regard is essential. A determinant of health is marital satisfaction. The aim of this study was to investigate the relationship between watching satellite channels and intimacy and marital satisfaction in Isfahan, Iran. This cross-sectional and correlational study was conducted on one group of 480 couples ( n = 960) participating from 8 health-treatment centers in Isfahan. Multi-stage cluster sampling was used in this study. Inclusion criteria included at least 2 years of marriage. After completion of Bagarozzi's Marital Intimacy Questionnaire and ENRICH Marital Inventory, the couples were divided into two groups based on watching satellite networks. Data were analyzed using SPSS 18. There was a significant relationship between intimacy and marital satisfaction in both viewers and non-viewers of satellite channels ( P satellite viewing group was 22.4 minutes and in non-viewers group was 47.95 min. In addition, the duration of interaction had a significant relationship with marital satisfaction and intimacy ( P satellite channels reduced the intimacy and marital satisfaction of the couples, and duration of interaction among the couples.

  1. Dual Channel Pulse Coupled Neural Network Algorithm for Fusion of Multimodality Brain Images with Quality Analysis

    Directory of Open Access Journals (Sweden)

    Kavitha SRINIVASAN

    2014-09-01

    Full Text Available Background: In the review of medical imaging techniques, an important fact that emerged is that radiologists and physicians still are in a need of high-resolution medical images with complementary information from different modalities to ensure efficient analysis. This requirement should have been sorted out using fusion techniques with the fused image being used in image-guided surgery, image-guided radiotherapy and non-invasive diagnosis. Aim: This paper focuses on Dual Channel Pulse Coupled Neural Network (PCNN Algorithm for fusion of multimodality brain images and the fused image is further analyzed using subjective (human perception and objective (statistical measures for the quality analysis. Material and Methods: The modalities used in fusion are CT, MRI with subtypes T1/T2/PD/GAD, PET and SPECT, since the information from each modality is complementary to one another. The objective measures selected for evaluation of fused image were: Information Entropy (IE - image quality, Mutual Information (MI – deviation in fused to the source images and Signal to Noise Ratio (SNR – noise level, for analysis. Eight sets of brain images with different modalities (T2 with T1, T2 with CT, PD with T2, PD with GAD, T2 with GAD, T2 with SPECT-Tc, T2 with SPECT-Ti, T2 with PET are chosen for experimental purpose and the proposed technique is compared with existing fusion methods such as the Average method, the Contrast pyramid, the Shift Invariant Discrete Wavelet Transform (SIDWT with Harr and the Morphological pyramid, using the selected measures to ascertain relative performance. Results: The IE value and SNR value of the fused image derived from dual channel PCNN is higher than other fusion methods, shows that the quality is better with less noise. Conclusion: The fused image resulting from the proposed method retains the contrast, shape and texture as in source images without false information or information loss.

  2. Calculation of nonsteady heat transfer in channels at the second-type boundary conditions

    International Nuclear Information System (INIS)

    Ryadno, A.A.

    1982-01-01

    The algorithm of solving non-stationary edge problems of convective heat exchange realized for the luminary longtitudinal flow-around with non-compressed liquid of a bundle of cores, is developed. The method can be used for solving problems of non-stationary heat exchange in channels with any form of transverse cross section, as well as in the case of turbulent regime of liquid flow (if the rate profile and the distribution of turbulent temperature conductivity in the cross section of the channel are known). The method permits to solVe problems with variable density of the thermal flux (at the internal channel surface)

  3. Equation-of-motion coupled cluster method for high spin double electron attachment calculations

    Energy Technology Data Exchange (ETDEWEB)

    Musiał, Monika, E-mail: musial@ich.us.edu.pl; Lupa, Łukasz; Kucharski, Stanisław A. [Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice (Poland)

    2014-03-21

    The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.

  4. Inner-shell correlations and Sturm expansions in coupled perturbation calculations of atomic systems

    International Nuclear Information System (INIS)

    Sherstyuk, A.I.; Solov'eva, G.S.

    1995-01-01

    It is shown that virtual Hartree-Fock orbitals in Sturm-type expansions can be used to calculate the response of atomic systems to an external field within the framework of the coupled perturbation theory with allowance for correlation effects. The corrected electron-electron interaction in a system with field-distorted orbitals is considered by adding a nonlocal potential to a one-electron Hartree-Fock operator within each group of equivalent elections. The remaining correlation effects are calculated by solving a system of equations for corrections to the radial functions. The system is solved iteratively, with each subsequent iteration corresponding to a correction of an increasingly higher order in the electron--electron interaction. The explicit expression derived for the polarizability contains one-and two-particle radial integrals of the Sturm functions

  5. Use of the Le Chatelier principle in calculating the uniform flux in channels formed by packed rods

    International Nuclear Information System (INIS)

    Skrebkov, G.P.; Lozhkin, S.N.

    1986-01-01

    A method is proposed for calculating the hydrodynamics of a uniform flow in channels with a cross section of complex form. The method takes into account the anisotropy of the momentum transfer. The anisotropy coefficient of the momentum transfer is determined by using the Le Chatelier principle in a virtual process of transition to the kinematic structure of a uniform flux in equilibrium with a specified set of external conditions which include the channel geometry, wall roughness, and the value of the piezometric gradient

  6. Monte Carlo calculation of energy loss of hydrogen and helium ions transmitted under channelling conditions in silicon single crystal

    International Nuclear Information System (INIS)

    El Bounagui, O.; Erramli, H.

    2010-01-01

    In this work, we report on calculations of the electronic channelling energy loss of hydrogen and helium ions along Si and Si axial directions for the low energy range by using the Monte Carlo simulation code. Simulated and experimental data are compared for protons and He ions in the and axis of silicon. A reasonable agreement was found. Computer simulation was also employed to study the angular dependence of energy loss for 0.5, 0.8, 1, and 2 MeV channelled 4 He ions transmitted through a silicon crystal of 3 μm thickness along the axis.

  7. Gating transitions in the selectivity filter region of a sodium channel are coupled to the domain IV voltage sensor.

    Science.gov (United States)

    Capes, Deborah L; Arcisio-Miranda, Manoel; Jarecki, Brian W; French, Robert J; Chanda, Baron

    2012-02-14

    Voltage-dependent ion channels are crucial for generation and propagation of electrical activity in biological systems. The primary mechanism for voltage transduction in these proteins involves the movement of a voltage-sensing domain (D), which opens a gate located on the cytoplasmic side. A distinct conformational change in the selectivity filter near the extracellular side has been implicated in slow inactivation gating, which is important for spike frequency adaptation in neural circuits. However, it remains an open question whether gating transitions in the selectivity filter region are also actuated by voltage sensors. Here, we examine conformational coupling between each of the four voltage sensors and the outer pore of a eukaryotic voltage-dependent sodium channel. The voltage sensors of these sodium channels are not structurally symmetric and exhibit functional specialization. To track the conformational rearrangements of individual voltage-sensing domains, we recorded domain-specific gating pore currents. Our data show that, of the four voltage sensors, only the domain IV voltage sensor is coupled to the conformation of the selectivity filter region of the sodium channel. Trapping the outer pore in a particular conformation with a high-affinity toxin or disulphide crossbridge impedes the return of this voltage sensor to its resting conformation. Our findings directly establish that, in addition to the canonical electromechanical coupling between voltage sensor and inner pore gates of a sodium channel, gating transitions in the selectivity filter region are also coupled to the movement of a voltage sensor. Furthermore, our results also imply that the voltage sensor of domain IV is unique in this linkage and in the ability to initiate slow inactivation in sodium channels.

  8. A Mathematica package for calculation of planar channeling radiation spectra of relativistic electrons channeled in a diamond-structure single crystal (quantum approach)

    Science.gov (United States)

    Azadegan, B.

    2013-03-01

    The presented Mathematica code is an efficient tool for simulation of planar channeling radiation spectra of relativistic electrons channeled along major crystallographic planes of a diamond-structure single crystal. The program is based on the quantum theory of channeling radiation which has been successfully applied to study planar channeling at electron energies between 10 and 100 MeV. Continuum potentials for different planes of diamond, silicon and germanium single crystals are calculated using the Doyle-Turner approximation to the atomic scattering factor and taking thermal vibrations of the crystal atoms into account. Numerical methods are applied to solve the one-dimensional Schrödinger equation. The code is designed to calculate the electron wave functions, transverse electron states in the planar continuum potential, transition energies, line widths of channeling radiation and depth dependencies of the population of quantum states. Finally the spectral distribution of spontaneously emitted channeling radiation is obtained. The simulation of radiation spectra considerably facilitates the interpretation of experimental data. Catalog identifier: AEOH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 446 No. of bytes in distributed program, including test data, etc.: 209805 Distribution format: tar.gz Programming language: Mathematica. Computer: Platforms on which Mathematica is available. Operating system: Operating systems on which Mathematica is available. RAM: 1 MB Classification: 7.10. Nature of problem: Planar channeling radiation is emitted by relativistic charged particles during traversing a single crystal in direction parallel to a crystallographic plane. Channeling is modeled as the motion

  9. Calculating tracer currents through narrow ion channels: Beyond the independent particle model.

    Science.gov (United States)

    Coalson, Rob D; Jasnow, David

    2018-06-01

    Discrete state models of single-file ion permeation through a narrow ion channel pore are employed to analyze the ratio of forward to backward tracer current. Conditions under which the well-known Ussing formula for this ratio hold are explored in systems where ions do not move independently through the channel. Building detailed balance into the rate constants for the model in such a way that under equilibrium conditions (equal rate of forward vs. backward permeation events) the Nernst Equation is satisfied, it is found that in a model where only one ion can occupy the channel at a time, the Ussing formula is always obeyed for any number of binding sites, reservoir concentrations of the ions and electric potential difference across the membrane which the ion channel spans, independent of the internal details of the permeation pathway. However, numerical analysis demonstrates that when multiple ions can occupy the channel at once, the nonequilibrium forward/backward tracer flux ratio deviates from the prediction of the Ussing model. Assuming an appropriate effective potential experienced by ions in the channel, we provide explicit formulae for the rate constants in these models. © 2018 IOP Publishing Ltd.

  10. COUPLED-CHANNELS FADDEEV CALCULATION OF THE K(-) d SCATTERING LENGTH

    Czech Academy of Sciences Publication Activity Database

    Shevchenko, Nina V.

    2011-01-01

    Roč. 26, 3-4 (2011), s. 558-560 ISSN 0217-751X. [11th International Workshop on Meson Production , Properties and Interaction. Krakow, 10.06.2010-15.06.2010] R&D Projects: GA AV ČR KJB100480801 Institutional research plan: CEZ:AV0Z10480505 Keywords : Few-body systems * multichannel scattering * antikaon-baryon interaction Subject RIV: BF - Elementary Particles and High Energy Physics Impact factor: 1.053, year: 2011

  11. Calculations of coupled channels for the reaction 142Ce(α,α1)142 Ce*

    International Nuclear Information System (INIS)

    Appoloni, C.R.; Lepine, A.

    1980-01-01

    Elastic and inelastic angular distribution were made for α particles of 18 Mev in 142 Ce. It was determined the angular distributions corresponding to the various states of the target nucleus. The angular distributions corresponding to the first five states were analyzed within the framework of the Anarhmonic vibrational and symmetric rotational models. (A.C.A.S.) [pt

  12. Use of a running coupling in the NLO calculation of forward hadron production

    Science.gov (United States)

    Ducloué, B.; Iancu, E.; Lappi, T.; Mueller, A. H.; Soyez, G.; Triantafyllopoulos, D. N.; Zhu, Y.

    2018-03-01

    We address and solve a puzzle raised by a recent calculation [1] of the cross section for particle production in proton-nucleus collisions to next-to-leading order: the numerical results show an unreasonably large dependence upon the choice of a prescription for the QCD running coupling, which spoils the predictive power of the calculation. Specifically, the results obtained with a prescription formulated in the transverse coordinate space differ by 1 to 2 orders of magnitude from those obtained with a prescription in momentum space. We show that this discrepancy is an artifact of the interplay between the asymptotic freedom of QCD and the Fourier transform from coordinate space to momentum space. When used in coordinate space, the running coupling can act as a fictitious potential which mimics hard scattering and thus introduces a spurious contribution to the cross section. We identify a new coordinate-space prescription, which avoids this problem, and leads to results consistent with those obtained with the momentum-space prescription.

  13. Benchmark calculations on fluid coupled co-axial cylinders typical to LMFBR structures

    International Nuclear Information System (INIS)

    Dostal, M.; Descleve, P.; Gantenbein, F.; Lazzeri, L.

    1983-01-01

    This paper describes a joint effort promoted and funded by the Commission of European Community under the umbrella of Fast Reactor Co-ordinating Committee and working group on Codes and Standards No. 2 with the purpose to test several programs currently used for dynamic analysis of fluid-coupled structures. The scope of the benchmark calculations is limited to beam type modes of vibration, small displacement of the structures and small pressure variation such as encountered in seismic or flow induced vibration problems. Five computer codes were used: ANSYS, AQUAMODE, NOVAX, MIAS/SAP4 and ZERO where each program employs a different structural-fluid formulation. The calculations were performed for four different geometrical configurations of concentric cylinders where the effect of gap size, water level, and support conditions were considered. The analytical work was accompanied by experiments carried out on a purpose-built rig. The test rig consisted of two concentric cylinders independently supported on flexible cantilevers. A geometrical simplicity and attention in the rig design to eliminate the structural coupling between the cylinders lead to unambiguous test results. Only the beam natural frequencies, in phase and out of phase were measured. The comparison of different analytical methods and experimental results is presented and discussed. The degree of agreement varied between very good and unacceptable. (orig./GL)

  14. Dynamic analysis of multiple nuclear-coupled boiling channels based on a multi-point reactor model

    International Nuclear Information System (INIS)

    Lee, J.D.; Pan Chin

    2005-01-01

    This work investigates the non-linear dynamics and stabilities of a multiple nuclear-coupled boiling channel system based on a multi-point reactor model using the Galerkin nodal approximation method. The nodal approximation method for the multiple boiling channels developed by Lee and Pan [Lee, J.D., Pan, C., 1999. Dynamics of multiple parallel boiling channel systems with forced flows. Nucl. Eng. Des. 192, 31-44] is extended to address the two-phase flow dynamics in the present study. The multi-point reactor model, modified from Uehiro et al. [Uehiro, M., Rao, Y.F., Fukuda, K., 1996. Linear stability analysis on instabilities of in-phase and out-of-phase modes in boiling water reactors. J. Nucl. Sci. Technol. 33, 628-635], is employed to study a multiple-channel system with unequal steady-state neutron density distribution. Stability maps, non-linear dynamics and effects of major parameters on the multiple nuclear-coupled boiling channel system subject to a constant total flow rate are examined. This study finds that the void-reactivity feedback and neutron interactions among subcores are coupled and their competing effects may influence the system stability under different operating conditions. For those cases with strong neutron interaction conditions, by strengthening the void-reactivity feedback, the nuclear-coupled effect on the non-linear dynamics may induce two unstable oscillation modes, the supercritical Hopf bifurcation and the subcritical Hopf bifurcation. Moreover, for those cases with weak neutron interactions, by quadrupling the void-reactivity feedback coefficient, period-doubling and complex chaotic oscillations may appear in a three-channel system under some specific operating conditions. A unique type of complex chaotic attractor may evolve from the Rossler attractor because of the coupled channel-to-channel thermal-hydraulic and subcore-to-subcore neutron interactions. Such a complex chaotic attractor has the imbedding dimension of 5 and the

  15. Progress on the RF Coupling Coil Module Design for the MICE Channel

    International Nuclear Information System (INIS)

    Li, D.; Green, M.A.; Virostek, S.P.; Zisman, M.S.; Lau, W.; White, A.E.; Yang, S.Q.

    2005-01-01

    We describe the progress on the design of the RF coupling coil (RFCC) module for the international Muon Ionization Cooling Experiment (MICE) at Rutherford Appleton Laboratory (RAL) in the UK. The MICE cooling channel design consists of one SFOFO cell that is similar to that of the US Study-II of a neutrino factory. The MICE RFCC module comprises a superconducting solenoid, mounted around four normal conducting 201.25-MHz RF cavities. Each cavity has a pair of thin curved beryllium windows to close the conventional open beam irises, which allows for independent control of the phase in each cavity and for the RF power to be fed separately. The coil package that surrounds the RF cavities is mounted on a vacuum vessel. The RF vacuum is shared between the cavities and the vacuum vessel around the cavities such that there is no differential pressure on the thin beryllium windows. This paper discusses the design progress of the RFCC module and the fabrication progress of a prototype 201.25-MHz cavity

  16. Discovery of functional monoclonal antibodies targeting G-protein-coupled receptors and ion channels.

    Science.gov (United States)

    Wilkinson, Trevor C I

    2016-06-15

    The development of recombinant antibody therapeutics is a significant area of growth in the pharmaceutical industry with almost 50 approved monoclonal antibodies on the market in the US and Europe. Despite this growth, however, certain classes of important molecular targets have remained intractable to therapeutic antibodies due to complexity of the target molecules. These complex target molecules include G-protein-coupled receptors and ion channels which represent a large potential target class for therapeutic intervention with monoclonal antibodies. Although these targets have typically been addressed by small molecule approaches, the exquisite specificity of antibodies provides a significant opportunity to provide selective modulation of these target proteins. Given this opportunity, substantial effort has been applied to address the technical challenges of targeting these complex membrane proteins with monoclonal antibodies. In this review recent progress made in the strategies for discovery of functional monoclonal antibodies for these challenging membrane protein targets is addressed. © 2016 The Author(s). published by Portland Press Limited on behalf of the Biochemical Society.

  17. Reactor physics simulations with coupled Monte Carlo calculation and computational fluid dynamics

    International Nuclear Information System (INIS)

    Seker, V.; Thomas, J. W.; Downar, T. J.

    2007-01-01

    The interest in high fidelity modeling of nuclear reactor cores has increased over the last few years and has become computationally more feasible because of the dramatic improvements in processor speed and the availability of low cost parallel platforms. In the research here high fidelity, multi-physics analyses was performed by solving the neutron transport equation using Monte Carlo methods and by solving the thermal-hydraulics equations using computational fluid dynamics. A computation tool based on coupling the Monte Carlo code MCNP5 and the Computational Fluid Dynamics (CFD) code STAR-CD was developed as an audit tool for lower order nuclear reactor calculations. This paper presents the methodology of the developed computer program 'McSTAR' along with the verification and validation efforts. McSTAR is written in PERL programming language and couples MCNP5 and the commercial CFD code STAR-CD. MCNP uses a continuous energy cross section library produced by the NJOY code system from the raw ENDF/B data. A major part of the work was to develop and implement methods to update the cross section library with the temperature distribution calculated by STAR-CD for every region. Three different methods were investigated and two of them are implemented in McSTAR. The user subroutines in STAR-CD are modified to read the power density data and assign them to the appropriate variables in the program and to write an output data file containing the temperature, density and indexing information to perform the mapping between MCNP and STAR-CD cells. The necessary input file manipulation, data file generation, normalization and multi-processor calculation settings are all done through the program flow in McSTAR. Initial testing of the code was performed using a single pin cell and a 3X3 PWR pin-cell problem. The preliminary results of the single pin-cell problem are compared with those obtained from a STAR-CD coupled calculation with the deterministic transport code De

  18. Convergent Close-Coupling Calculations for Electron-Atom and Electron-Molecule Scattering

    International Nuclear Information System (INIS)

    Fursa, Dmitry; Zammit, M.C.; Bostock, C.J.; Bray, I.

    2014-01-01

    The Convergent Close-Coupling (CCC) method developed in our group has been applied extensively to study electron-atom/ion collisions and recently has been extended to electron collisions with diatomic molecules. This approach relies on the ability to represent the infinite number of target bound states and its continuum via a finite number of states obtained by a diagonalization of the target in a square-integrable (Sturmian) one-electron basis. We normally use a Laguerre basis though other choices are possible, for example a boxed-based basis or a B-spline basis. The choice of the basis is governed by the physical problem under consideration. As the size of a Sturmian basis increases the calculated negative energy states (relative to the corresponding ionization stage of the target) converge to the target true bound states and the positive energy states provide an increasingly dense representation of the target continuum. We then perform a multichannel expansion of the total (projectile plus target electrons) wave function and formulate a set of close-coupling equations. These equations are transformed into momentum space where they take the form of the Lippmann-Schwinger equations for the T-matrix. A solution of the T-matrix equations is obtained at each total energy E by converting them into a set of linear equations that are solved by standard techniques. We perform a partial-wave expansion of the projectile wave function and take into account the symmetry of the scattering system (e.g, total spin, parity, etc.) in order to reduce the size of the coupled equations and make calculations feasible. As soon as the T-matrix is obtained we can evaluate scattering amplitudes and cross sections for the transitions of interest. For the case of molecular targets the formulation is done within the fixed-nuclei approximation. We adopt a single-centre approach in CCC calculations. This allows us to utilize a great deal of computational development thoroughly tested for

  19. Fiber coupled diode laser beam parameter product calculation and rules for optimized design

    Science.gov (United States)

    Wang, Zuolan; Segref, Armin; Koenning, Tobias; Pandey, Rajiv

    2011-03-01

    The Beam Parameter Product (BPP) of a passive, lossless system is a constant and cannot be improved upon but the beams may be reshaped for enhanced coupling performance. The function of the optical designer of fiber coupled diode lasers is to preserve the brightness of the diode sources while maximizing the coupling efficiency. In coupling diode laser power into fiber output, the symmetrical geometry of the fiber core makes it highly desirable to have symmetrical BPPs at the fiber input surface, but this is not always practical. It is therefore desirable to be able to know the 'diagonal' (fiber) BPP, using the BPPs of the fast and slow axes, before detailed design and simulation processes. A commonly used expression for this purpose, i.e. the square root of the sum of the squares of the BPPs in the fast and slow axes, has been found to consistently under-predict the fiber BPP (i.e. better beam quality is predicted than is actually achievable in practice). In this paper, using a simplified model, we provide the proof of the proper calculation of the diagonal (i.e. the fiber) BPP using BPPs of the fast and slow axes as input. Using the same simplified model, we also offer the proof that the fiber BPP can be shown to have a minimum (optimal) value for given diode BPPs and this optimized condition can be obtained before any detailed design and simulation are carried out. Measured and simulated data confirms satisfactory correlation between the BPPs of the diode and the predicted fiber BPP.

  20. Extension of BEPU methods to Sub-channel Thermal-Hydraulics and to Coupled Three-Dimensional Neutronics/Thermal-Hydraulics Codes

    International Nuclear Information System (INIS)

    Avramova, M.; Ivanov, K.; Arenas, C.

    2013-01-01

    The principles that support the risk-informed regulation are to be considered in an integrated decision-making process. Thus, any evaluation of licensing issues supported by a safety analysis would take into account both deterministic and probabilistic aspects of the problem. The deterministic aspects will be addressed using Best Estimate code calculations and considering the associated uncertainties i.e. Plus Uncertainty (BEPU) calculations. In recent years there has been an increasing demand from nuclear research, industry, safety and regulation for best estimate predictions to be provided with their confidence bounds. This applies also to the sub-channel thermal-hydraulic codes, which are used to evaluate local safety parameters. The paper discusses the extension of BEPU methods to the sub-channel thermal-hydraulic codes on the example of the Pennsylvania State University (PSU) version of COBRA-TF (CTF). The use of coupled codes supplemented with uncertainty analysis allows to avoid unnecessary penalties due to incoherent approximations in the traditional decoupled calculations, and to obtain more accurate evaluation of margins regarding licensing limit. This becomes important for licensing power upgrades, improved fuel assembly and control rod designs, higher burn-up and others issues related to operating LWRs as well as to the new Generation 3+ designs being licensed now (ESBWR, AP-1000, EPR-1600 and etc.). The paper presents the application of Generalized Perturbation Theory (GPT) to generate uncertainties associated with the few-group assembly homogenized neutron cross-section data used as input in coupled reactor core calculations. This is followed by a discussion of uncertainty propagation methodologies, being implemented by PSU in cooperation of Technical University of Catalonia (UPC) for reactor core calculations and for comprehensive multi-physics simulations. (authors)

  1. Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

    Directory of Open Access Journals (Sweden)

    Raiker Witter

    2015-01-01

    Full Text Available Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT. Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as atomic charges of ab initio calculations. Different methods of population analysis and charge calculation methods and their dependence on the basis set were investigated. A refined parameterization yielded excellent correlation of R=0.9967. The method was implemented in the force field COSMOS-NMR and applied to the histidine-tryptophan-complex of the transmembrane domain of the M2 protein channel of influenza A virus. Our calculations show that moderate changes of side chain torsion angle χ1 and small variations of χ2 of Trp-41 are necessary to switch from the inactivated into the activated state; and a rough two-side jump model of His-37 is supported for proton gating in accordance with a flipping mechanism.

  2. Compact four-channel terahertz demultiplexer based on directional coupling photonic crystal

    Science.gov (United States)

    Jiu-Sheng, Li; Han, Liu; Le, Zhang

    2015-09-01

    Electromagnetic polarization conveys valuable information for signal processing. Manipulation of terahertz wavelength demultiplexer exhibits tremendous potential in developing application of terahertz science and technology. We propose an approach to separate efficiently four frequencies terahertz waves based on three cascaded directional coupling two-dimensional photonic crystal waveguides. Both plane wave expansion method and finite-difference time-domain method are used to calculate and analyze the characteristics of the proposed device. The simulation results show that the designed terahertz wavelength demultiplexer can split four different wavelengths of terahertz wave into different propagation directions with high transmittance and low crosstalk. The present device is very compact and the total size is 6.8×10.6 mm2. This enables the terahertz wavelength demultiplexer to be used in terahertz wave system and terahertz wave integrated circuit fields.

  3. Study on calculation model of onset of nucleate boiling in narrow channels

    International Nuclear Information System (INIS)

    Zhang Ming; Zhou Tao; Sheng Cheng; Fu Tao; Xiao Zejun

    2011-01-01

    In the reactor engineering, narrow channels was used widely for its high power density, exceptional heat transfer and actual engineering requirements. The point of Onset of Nucleate Boiling (ONB) is the key point of boiling heat transfer in narrow channels. The point of ONB can directly influence the following flow and heat transfer characteristics in the reactor. Due to the special structure and complexity flow, the point of ONB in narrow channels are effected by many factors, which characteristics are not understood completely yet. Using B and R model, Su Shun-yu model, Pan Liang-ming model and Yang Rui-chang model, the heat flux of onset of nucleate boiling is compared and analyzed by taking water as the medium . And then the relationships of the heat flux with pressure, mass flow and wall temperature are obtained. Based on the differences of each model, the mechanisms for the main influence factors are suggested. (authors)

  4. Low-Rynolds number k-ε turbulence model for calculation of fast-reactor-channel flows

    International Nuclear Information System (INIS)

    Mikhin, V.I.

    2000-01-01

    For calculating the turbulent flows in the complex geometry channels typical for the nuclear reactor installation elements the low-Reynolds-number k-ε turbulence model with the model functions not containing the spatial coordinate like y + is proposed. Such spatial coordinate is usually used for modeling the turbulence near the wall correctly. The model completed on the developed flow of the non-viscous incompressible liquid in the plane channel correctly describes the transition from the laminar regime to the turbulent one. The calculated skin friction coefficients obey the well-known Dean and Zarbi - Reynolds laws. The mean velocity distributions are close to that obtained from the empirical three-layer Karman model. (author)

  5. Calculation of light delay for coupled microrings by FDTD technique and Padé approximation.

    Science.gov (United States)

    Huang, Yong-Zhen; Yang, Yue-De

    2009-11-01

    The Padé approximation with Baker's algorithm is compared with the least-squares Prony method and the generalized pencil-of-functions (GPOF) method for calculating mode frequencies and mode Q factors for coupled optical microdisks by FDTD technique. Comparisons of intensity spectra and the corresponding mode frequencies and Q factors show that the Padé approximation can yield more stable results than the Prony and the GPOF methods, especially the intensity spectrum. The results of the Prony method and the GPOF method are greatly influenced by the selected number of resonant modes, which need to be optimized during the data processing, in addition to the length of the time response signal. Furthermore, the Padé approximation is applied to calculate light delay for embedded microring resonators from complex transmission spectra obtained by the Padé approximation from a FDTD output. The Prony and the GPOF methods cannot be applied to calculate the transmission spectra, because the transmission signal obtained by the FDTD simulation cannot be expressed as a sum of damped complex exponentials.

  6. Calculations of the giant-dipole-resonance photoneutrons using a coupled EGS4-morse code

    International Nuclear Information System (INIS)

    Liu, J.C.; Nelson, W.R.; Kase, K.R.; Mao, X.S.

    1995-10-01

    The production and transport of the photoneutrons from the giant-dipoleresonance reaction have been implemented in a coupled EGS4-MORSE code. The total neutron yield (including both the direct neutron and evaporation neutron components) is calculated by folding the photoneutron yield cross sections with the photon track length distribution in the target. Empirical algorithms based on the measurements have been developed to estimate the fraction and energy of the direct neutron component for each photon. The statistical theory in the EVAP4 code, incorporated as a MORSE subroutine, is used to determine the energies of the evaporation neutrons. These represent major improvements over other calculations that assumed no direct neutrons, a constant fraction of direct neutrons, monoenergetic direct neutron, or a constant nuclear temperature for the evaporation neutrons. It was also assumed that the slow neutrons ( 2 θ, which have a peak emission at 900. Comparisons between the calculated and the measured photoneutron results (spectra of the direct, evaporation and total neutrons; nuclear temperatures; direct neutron fractions) for materials of lead, tungsten, tantalum and copper have been made. The results show that the empirical algorithms, albeit simple, can produce reasonable results over the interested photon energy range

  7. 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

  8. 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.

  9. The interpretation of resonance formation in coupled-channel models of positron scattering by atomic hydrogen using localized optical potentials

    International Nuclear Information System (INIS)

    Bransden, B.H.; Hewitt, R.N.

    1997-01-01

    Above-threshold resonances can occur in coupled-channel models of the e + + H system when Ps formation is taken into account (although it should be pointed out that, in this specific system, resonances do not occur in an exact theory). In general, to understand the mechanism of resonance formation it is useful to obtain the exact optical potential in a given channel in a localized form. The methods of achieving this localization are discussed with reference to a specific application to the resonance found in the two-state approximation for the l = 0 partial wave. (author)

  10. Reaction channel coupling effects for nucleons on 16O: Induced undularity and proton-neutron potential differences

    Science.gov (United States)

    Keeley, N.; Mackintosh, R. S.

    2018-01-01

    Background: Precise fitting of scattering observables suggests that the nucleon-nucleus interaction is l dependent. Such l dependence has been shown to be S -matrix equivalent to an undulatory l -independent potential. The undulations include radial regions where the imaginary term is emissive. Purpose: To study the dynamical polarization potential (DPP) generated in proton-16O and neutron-16O interaction potentials by coupling to pickup channels. Undulatory features occurring in these DPPs can be compared with corresponding features of empirical optical model potentials (OMPs). Furthermore, the additional inclusion of coupling to vibrational states of the target will provide evidence for dynamically generated nonlocality. Methods: The fresco code provides the elastic channel S -matrix Sl j for chosen channel couplings. Inversion, Sl j→V (r ) +l .s VSO(r ) , followed by subtraction of the bare potential, yields an l -independent and local representation of the DPP due to the chosen couplings. Results: The DPPs have strongly undulatory features, including radial regions of emissivity. Certain features of empirical DPPs appear, e.g., the full inverted potential has emissive regions. The DPPs for different collective states are additive except near the nuclear center, whereas the collective and reaction channel DPPs are distinctly nonadditive over a considerable radial range, indicating dynamical nonlocality. Substantial differences between the DPPs due to pickup coupling for protons and neutrons occur; these imply a greater difference between proton and neutron OMPs than the standard phenomenological prescription. Conclusions: The onus is on those who object to undularity in the local and l -independent representation of nucleon elastic scattering to show why such undulations do not occur. This work suggests that it is not legitimate to halt model-independent fits to high-quality data at the appearance of undularity.

  11. Application of the single-channel continuous synthesis method to criticity and power distribution calculations in thermal reactors

    International Nuclear Information System (INIS)

    Medrano Asensio, Gregorio.

    1976-06-01

    A detailed power distribution calculation in a large power reactor requires the solution of the multigroup 3D diffusion equations. Using the finite difference method, this computation is too expensive to be performed for design purposes. This work is devoted to the single channel continous synthesis method: the choice of the trial functions and the determination of the mixing functions are discussed in details; 2D and 3D results are presented. The method is applied to the calculation of the IAEA ''Benchmark'' reactor and the results obtained are compared with a finite element resolution and with published results [fr

  12. A new method for calculation of low-frequency coupling impedance

    International Nuclear Information System (INIS)

    Kurennoy, S.S.; Stupakov, G.V.

    1993-05-01

    In high-energy proton accelerators and storage rings the bunch length is typically at least a few times larger than the radius of the vacuum chamber. For example, the SSC will have an rms bunch length above 6 cm and a beam-pipe radius below 2 cm. The main concern for beam stability in such a machine is the low-frequency impedance, i.e., the coupling impedance at frequencies wen below the cut-off frequency of the vacuum chamber. In the present paper we develop a new analytical approach for calculation of the low-frequency impedance of axisymmetric structures that allows us to give quick and reliable estimates of contributions to the impedance from various chamber discontinuities. Simple formulae for the longitudinal impedance of some typical discontinuities are obtained

  13. Fourier transform methods for calculating action variables and semiclassical eigenvalues for coupled oscillator systems

    International Nuclear Information System (INIS)

    Eaker, C.W.; Schatz, G.C.; De Leon, N.; Heller, E.J.

    1984-01-01

    Two methods for calculating the good action variables and semiclassical eigenvalues for coupled oscillator systems are presented, both of which relate the actions to the coefficients appearing in the Fourier representation of the normal coordinates and momenta. The two methods differ in that one is based on the exact expression for the actions together with the EBK semiclassical quantization condition while the other is derived from the Sorbie--Handy (SH) approximation to the actions. However, they are also very similar in that the actions in both methods are related to the same set of Fourier coefficients and both require determining the perturbed frequencies in calculating actions. These frequencies are also determined from the Fourier representations, which means that the actions in both methods are determined from information entirely contained in the Fourier expansion of the coordinates and momenta. We show how these expansions can very conveniently be obtained from fast Fourier transform (FFT) methods and that numerical filtering methods can be used to remove spurious Fourier components associated with the finite trajectory integration duration. In the case of the SH based method, we find that the use of filtering enables us to relax the usual periodicity requirement on the calculated trajectory. Application to two standard Henon--Heiles models is considered and both are shown to give semiclassical eigenvalues in good agreement with previous calculations for nondegenerate and 1:1 resonant systems. In comparing the two methods, we find that although the exact method is quite general in its ability to be used for systems exhibiting complex resonant behavior, it converges more slowly with increasing trajectory integration duration and is more sensitive to the algorithm for choosing perturbed frequencies than the SH based method

  14. Calculation of the angular radiance distribution for a coupled atmosphere and canopy

    Science.gov (United States)

    Liang, Shunlin; Strahler, Alan H.

    1993-01-01

    The radiative transfer equations for a coupled atmosphere and canopy are solved numerically by an improved Gauss-Seidel iteration algorithm. The radiation field is decomposed into three components: unscattered sunlight, single scattering, and multiple scattering radiance for which the corresponding equations and boundary conditions are set up and their analytical or iterational solutions are explicitly derived. The classic Gauss-Seidel algorithm has been widely applied in atmospheric research. This is its first application for calculating the multiple scattering radiance of a coupled atmosphere and canopy. This algorithm enables us to obtain the internal radiation field as well as radiances at boundaries. Any form of bidirectional reflectance distribution function (BRDF) as a boundary condition can be easily incorporated into the iteration procedure. The hotspot effect of the canopy is accommodated by means of the modification of the extinction coefficients of upward single scattering radiation and unscattered sunlight using the formulation of Nilson and Kuusk. To reduce the computation for the case of large optical thickness, an improved iteration formula is derived to speed convergence. The upwelling radiances have been evaluated for different atmospheric conditions, leaf area index (LAI), leaf angle distribution (LAD), leaf size and so on. The formulation presented in this paper is also well suited to analyze the relative magnitude of multiple scattering radiance and single scattering radiance in both the visible and near infrared regions.

  15. Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Romarly F. da [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil); Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo (Brazil); Oliveira, Eliane M. de; Lima, Marco A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil); Bettega, Márcio H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); Varella, Márcio T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, São Paulo (Brazil); Jones, Darryl B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Brunger, Michael J. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Blanco, Francisco [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad Complutense de Madrid, Ciudad Universitaria, 2840 Madrid (Spain); Colmenares, Rafael [Hospital Ramón y Cajal, 28034 Madrid (Spain); and others

    2015-03-14

    We report theoretical and experimental total cross sections for electron scattering by phenol (C{sub 6}H{sub 5}OH). The experimental data were obtained with an apparatus based in Madrid and the calculated cross sections with two different methodologies, the independent atom method with screening corrected additivity rule (IAM-SCAR), and the Schwinger multichannel method with pseudopotentials (SMCPP). The SMCPP method in the N{sub open}-channel coupling scheme, at the static-exchange-plus-polarization approximation, is employed to calculate the scattering amplitudes at impact energies ranging from 5.0 eV to 50 eV. We discuss the multichannel coupling effects in the calculated cross sections, in particular how the number of excited states included in the open-channel space impacts upon the convergence of the elastic cross sections at higher collision energies. The IAM-SCAR approach was also used to obtain the elastic differential cross sections (DCSs) and for correcting the experimental total cross sections for the so-called forward angle scattering effect. We found a very good agreement between our SMCPP theoretical differential, integral, and momentum transfer cross sections and experimental data for benzene (a molecule differing from phenol by replacing a hydrogen atom in benzene with a hydroxyl group). Although some discrepancies were found for lower energies, the agreement between the SMCPP data and the DCSs obtained with the IAM-SCAR method improves, as expected, as the impact energy increases. We also have a good agreement among the present SMCPP calculated total cross section (which includes elastic, 32 inelastic electronic excitation processes and ionization contributions, the latter estimated with the binary-encounter-Bethe model), the IAM-SCAR total cross section, and the experimental data when the latter is corrected for the forward angle scattering effect [Fuss et al., Phys. Rev. A 88, 042702 (2013)].

  16. Calculation of the Thermal Radiation Benchmark Problems for a CANDU Fuel Channel Analysis Using the CFX-10 Code

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hyoung Tae; Park, Joo Hwan; Rhee, Bo Wook

    2006-07-15

    To justify the use of a commercial Computational Fluid Dynamics (CFD) code for a CANDU fuel channel analysis, especially for the radiation heat transfer dominant conditions, the CFX-10 code is tested against three benchmark problems which were used for the validation of a radiation heat transfer in the CANDU analysis code, a CATHENA. These three benchmark problems are representative of the CANDU fuel channel configurations from a simple geometry to whole fuel channel geometry. With assumptions of a non-participating medium completely enclosed with the diffuse, gray and opaque surfaces, the solutions of the benchmark problems are obtained by the concept of surface resistance to radiation accounting for the view factors and the emissivities. The view factors are calculated by the program MATRIX version 1.0 avoiding the difficulty of hand calculation for the complex geometries. For the solutions of the benchmark problems, the temperature or the net radiation heat flux boundary conditions are prescribed for each radiating surface to determine the radiation heat transfer rate or the surface temperature, respectively by using the network method. The Discrete Transfer Model (DTM) is used for the CFX-10 radiation model and its calculation results are compared with the solutions of the benchmark problems. The CFX-10 results for the three benchmark problems are in close agreement with these solutions, so it is concluded that the CFX-10 with a DTM radiation model can be applied to the CANDU fuel channel analysis where a surface radiation heat transfer is a dominant mode of the heat transfer.

  17. Calculation of the Thermal Radiation Benchmark Problems for a CANDU Fuel Channel Analysis Using the CFX-10 Code

    International Nuclear Information System (INIS)

    Kim, Hyoung Tae; Park, Joo Hwan; Rhee, Bo Wook

    2006-07-01

    To justify the use of a commercial Computational Fluid Dynamics (CFD) code for a CANDU fuel channel analysis, especially for the radiation heat transfer dominant conditions, the CFX-10 code is tested against three benchmark problems which were used for the validation of a radiation heat transfer in the CANDU analysis code, a CATHENA. These three benchmark problems are representative of the CANDU fuel channel configurations from a simple geometry to whole fuel channel geometry. With assumptions of a non-participating medium completely enclosed with the diffuse, gray and opaque surfaces, the solutions of the benchmark problems are obtained by the concept of surface resistance to radiation accounting for the view factors and the emissivities. The view factors are calculated by the program MATRIX version 1.0 avoiding the difficulty of hand calculation for the complex geometries. For the solutions of the benchmark problems, the temperature or the net radiation heat flux boundary conditions are prescribed for each radiating surface to determine the radiation heat transfer rate or the surface temperature, respectively by using the network method. The Discrete Transfer Model (DTM) is used for the CFX-10 radiation model and its calculation results are compared with the solutions of the benchmark problems. The CFX-10 results for the three benchmark problems are in close agreement with these solutions, so it is concluded that the CFX-10 with a DTM radiation model can be applied to the CANDU fuel channel analysis where a surface radiation heat transfer is a dominant mode of the heat transfer

  18. Irreversibility analysis of hydromagnetic flow of couple stress fluid with radiative heat in a channel filled with a porous medium

    Directory of Open Access Journals (Sweden)

    A.S. Eegunjobi

    Full Text Available Numerical analysis of the intrinsic irreversibility of a mixed convection hydromagnetic flow of an electrically conducting couple stress fluid through upright channel filled with a saturated porous medium and radiative heat transfer was carried out. The thermodynamics first and second laws were employed to examine the problem. We obtained the dimensionless nonlinear differential equations and solves numerically with shooting procedure joined with a fourth order Runge-Kutta-Fehlberg integration scheme. The temperature and velocity obtained, used to analyse the entropy generation rate together with some various physical parameters of the flow. Our results are presented graphically and talk over. Keywords: MHD channel flow, Couple stress fluid, Porous medium, Thermal radiation, Entropy generation, Injection/suction

  19. Protein translocation channel of mitochondrial inner membrane and matrix-exposed import motor communicate via two-domain coupling protein.

    Science.gov (United States)

    Banerjee, Rupa; Gladkova, Christina; Mapa, Koyeli; Witte, Gregor; Mokranjac, Dejana

    2015-12-29

    The majority of mitochondrial proteins are targeted to mitochondria by N-terminal presequences and use the TIM23 complex for their translocation across the mitochondrial inner membrane. During import, translocation through the channel in the inner membrane is coupled to the ATP-dependent action of an Hsp70-based import motor at the matrix face. How these two processes are coordinated remained unclear. We show here that the two domain structure of Tim44 plays a central role in this process. The N-terminal domain of Tim44 interacts with the components of the import motor, whereas its C-terminal domain interacts with the translocation channel and is in contact with translocating proteins. Our data suggest that the translocation channel and the import motor of the TIM23 complex communicate through rearrangements of the two domains of Tim44 that are stimulated by translocating proteins.

  20. Determination of structural fluctuations of proteins from structure-based calculations of residual dipolar couplings

    International Nuclear Information System (INIS)

    Montalvao, Rinaldo W.; De Simone, Alfonso; Vendruscolo, Michele

    2012-01-01

    Residual dipolar couplings (RDCs) have the potential of providing detailed information about the conformational fluctuations of proteins. It is very challenging, however, to extract such information because of the complex relationship between RDCs and protein structures. A promising approach to decode this relationship involves structure-based calculations of the alignment tensors of protein conformations. By implementing this strategy to generate structural restraints in molecular dynamics simulations we show that it is possible to extract effectively the information provided by RDCs about the conformational fluctuations in the native states of proteins. The approach that we present can be used in a wide range of alignment media, including Pf1, charged bicelles and gels. The accuracy of the method is demonstrated by the analysis of the Q factors for RDCs not used as restraints in the calculations, which are significantly lower than those corresponding to existing high-resolution structures and structural ensembles, hence showing that we capture effectively the contributions to RDCs from conformational fluctuations.

  1. A new program for calculating matrix elements of one-particle operators in jj-coupling

    International Nuclear Information System (INIS)

    Pyper, N.C.; Grant, I.P.; Beatham, N.

    1978-01-01

    The aim of this paper is to calculate the matrix elements of one-particle tensor operators occurring in atomic and nuclear theory between configuration state functions representing states containing any number of open shells in jj-coupling. The program calculates the angular part of these matrix elements. The program is essentially a new version of RDMEJJ, written by J.J. Chang. The aims of this version are to eliminate inconsistencies from RDMEJJ, to modify its input requirements for consistency with MCP75, and to modify its output so that it can be stored in a discfile for access by other compatible programs. The program assumes that the configurational states are built from a common orthonormal set of basis orbitals. The number of electrons in a shell having j>=9/2 is restricted to be not greater than 2 by the available CFP routines . The present version allows up to 40 orbitals and 50 configurational states with <=10 open shells; these numbers can be changed by recompiling with modified COMMON/DIMENSION statements. The user should ensure that the CPC library subprograms AAGD, ACRI incorporate all current updates and have been converted to use double precision floating point arithmetic. (Auth.)

  2. Gibbs energy calculation of electrolytic plasma channel with inclusions of copper and copper oxide with Al-base

    Science.gov (United States)

    Posuvailo, V. M.; Klapkiv, M. D.; Student, M. M.; Sirak, Y. Y.; Pokhmurska, H. V.

    2017-03-01

    The oxide ceramic coating with copper inclusions was synthesized by the method of plasma electrolytic oxidation (PEO). Calculations of the Gibbs energies of reactions between the plasma channel elements with inclusions of copper and copper oxide were carried out. Two methods of forming the oxide-ceramic coatings on aluminum base in electrolytic plasma with copper inclusions were established. The first method - consist in the introduction of copper into the aluminum matrix, the second - copper oxide. During the synthesis of oxide ceramic coatings plasma channel does not react with copper and copper oxide-ceramic included in the coating. In the second case is reduction of copper oxide in interaction with elements of the plasma channel. The content of oxide-ceramic layer was investigated by X-ray and X-ray microelement analysis. The inclusions of copper, CuAl2, Cu9Al4 in the oxide-ceramic coatings were found. It was established that in the spark plasma channels alongside with the oxidation reaction occurs also the reaction aluminothermic reduction of the metal that allows us to dope the oxide-ceramic coating by metal the isobaric-isothermal potential oxidation of which is less negative than the potential of the aluminum oxide.

  3. Development of sub-channel/system coupled code and its application to a supercritical water-cooled test loop

    International Nuclear Information System (INIS)

    Liu, X.J.; Yang, T.; Cheng, X.

    2014-01-01

    To analyze the local thermal-hydraulic parameters in the supercritical water reactor-fuel qualification test (SCWR-FQT) fuel bundle with a flow blockage, a coupled sub-channel and system code system is developed in this paper. Both of the sub-channel code and system code are adapted to transient analysis of SCWR. Two codes are coupled by data transfer and data adaptation at the interface. In the coupled code, the whole system behavior including safety system characteristic is analyzed by system code ATHLET-SC, whereas the local thermal-hydraulic parameters are predicted by the sub-channel code COBRA-SC. Sensitivity analysis are carried out respectively in ATHLET-SC and COBRA-SC code, to identify the appropriate models for description of the flow blockage phenomenon in the test loop. Some measures to mitigate the accident consequence are also trialed to demonstrate their effectiveness. The results indicate that the new developed code has good feasibility to transient analysis of supercritical water-cooled test. And the peak cladding temperature caused by blockage in the fuel assembly can be reduced effectively by the safety measures of SCWR-FQT. (author)

  4. First example of a high-level correlated calculation of the indirect spin-spin coupling constants involving tellurium

    DEFF Research Database (Denmark)

    Rusakov, Yury Yu; Krivdin, Leonid B.; Østerstrøm, Freja From

    2013-01-01

    This paper documents a very first example of a high-level correlated calculation of spin-spin coupling constants involving tellurium taking into account relativistic effects, vibrational corrections and solvent effects for the medium sized organotellurium molecules. The 125Te-1H spin-spin coupling...... constants of tellurophene and divinyl telluride were calculated at the SOPPA and DFT levels in a good agreement with experiment. A new full-electron basis set av3z-J for tellurium derived from the "relativistic" Dyall's basis set, dyall.av3z, and specifically optimized for the correlated calculations...... of spin-spin coupling constants involving tellurium, was developed. The SOPPA methods show much better performance as compared to 15 those of DFT, if relativistic effects calculated within the ZORA scheme are taken into account. Vibrational and solvent corrections are next to negligible, while...

  5. Verification of Monte Carlo calculations of the neutron flux in the carousel channels of the TRIGA Mark II reactor, Ljubljana

    International Nuclear Information System (INIS)

    Jacimovic, R.; Maucec, M.; Trkov, A.

    2002-01-01

    In this work experimental verification of Monte Carlo neutron flux calculations in the carousel facility (CF) of the 250 kW TRIGA Mark II reactor at the Jozef Stefan Institute is presented. Simulations were carried out using the Monte Carlo radiation-transport code, MCNP4B. The objective of the work was to model and verify experimentally the azimuthal variation of neutron flux in the CF for core No. 176, set up in April 2002. '1'9'8Au activities of Al-Au(0.1%) disks irradiated in 11 channels of the CF covering 180'0 around the perimeter of the core were measured. The comparison between MCNP calculation and measurement shows relatively good agreement and demonstrates the overall accuracy with which the detailed spectral characteristics can be predicted by calculations.(author)

  6. On the calculation of the minimax-converse of the channel coding problem

    OpenAIRE

    Elkayam, Nir; Feder, Meir

    2015-01-01

    A minimax-converse has been suggested for the general channel coding problem by Polyanskiy etal. This converse comes in two flavors. The first flavor is generally used for the analysis of the coding problem with non-vanishing error probability and provides an upper bound on the rate given the error probability. The second flavor fixes the rate and provides a lower bound on the error probability. Both converses are given as a min-max optimization problem of an appropriate binary hypothesis tes...

  7. Coupled channels description of single and mutual excitation in the scatttering of /sup 7/Li from /sup 12/C and sup(24,26)Mg

    Energy Technology Data Exchange (ETDEWEB)

    Cook, J.; Clarke, N.M.; Coopersmith, J.; Griffiths, R.J. (King' s Coll., London (UK). Wheatstone Physics Lab.)

    1982-09-27

    Coupled channels calculations have been made for the scattering of /sup 7/Li from /sup 12/C at 63 and 79 MeV and from sup(24,26)Mg at 88 MeV. The calculations describe, simultaneously, the elastic scattering, excitation of /sup 7/Li to the 478 keV 1/2/sup -/ state, excitation of the target to its first 2/sup +/ state, and the mutual excitation of both projectile and target to their 1/2/sup -/ and 2/sup +/ states respectively. The potentials have been used for the ground states of /sup 7/Li, /sup 12/C and sup(24,26)Mg and also the transition densities to the excited states using a microscopic plus macroscopic prescription. For the mutual excitation, both one-step processes with iota = 0, 2 and 4 and two-step processes were included. The calculations show that the two-step processes are the dominant contribution to the mutual excitation, but at forward angles, the oscillations in the data are only reproduced with the coherent addition of the one-step processes, which are dominated by the iota = 4 contribution. Even when coupling to all single and mutual excitations are included the real potential still requires a normalization of about 0.6. The addition of the quadrupole re-orientation matrix element for the ground state dows not significantly change this value. These calculations confirm that the coupling to the first excited inelastic levels of target and ejectile is not the source of the anomalous M3Y normalization, and that the dominant mode of mutual excitation is a two-step processes. However, direct one-step mutual excitation is important for small angles (THETA approx. <= 20/sup 0/).

  8. Coupled channels description of single and mutual excitation in the scatttering of 7Li from 12C and sup(24,26)Mg

    International Nuclear Information System (INIS)

    Cook, J.; Clarke, N.M.; Coopersmith, J.; Griffiths, R.J.

    1982-01-01

    Coupled channels calculations have been made for the scattering of 7 Li from 12 C at 63 and 79 MeV and from sup(24,26)Mg at 88 MeV. The calculations describe, simultaneously, the elastic scattering, excitation of 7 Li to the 478 keV 1/2 - state, excitation of the target to its first 2 + state, and the mutual excitation of both projectile and target to their 1/2 - and 2 + states respectively. The potentials have been used for the ground states of 7 Li, 12 C and sup(24,26)Mg and also the transition densities to the excited states using a microscopic plus macroscopic prescription. For the mutual excitation, both one-step processes with iota = 0, 2 and 4 and two-step processes were included. The calculations show that the two-step processes are the dominant contribution to the mutual excitation, but at forward angles, the oscillations in the data are only reproduced with the coherent addition of the one-step processes, which are dominated by the iota = 4 contribution. Even when coupling to all single and mutual excitations are included the real potential still requires a normalization of about 0.6. The addition of the quadrupole re-orientation matrix element for the ground state dows not significantly change this value. These calculations confirm that the coupling to the first excited inelastic levels of target and ejectile is not the source of the anomalous M3Y normalization, and that the dominant mode of mutual excitation is a two-step processes. However, direct one-step mutual excitation is important for small angles (THETA approx. 0 ). (orig.)

  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. Simulation of the photodetachment spectrum of HHfO- using coupled-cluster calculations

    Science.gov (United States)

    Mok, Daniel K. W.; Dyke, John M.; Lee, Edmond P. F.

    2016-12-01

    The photodetachment spectrum of HHfO- was simulated using restricted-spin coupled-cluster single-double plus perturbative triple {RCCSD(T)} calculations performed on the ground electronic states of HHfO and HHfO-, employing basis sets of up to quintuple-zeta quality. The computed RCCSD(T) electron affinity of 1.67 ± 0.02 eV at the complete basis set limit, including Hf 5s25p6 core correlation and zero-point energy corrections, agrees well with the experimental value of 1.70 ± 0.05 eV from a recent photodetachment study [X. Li et al., J. Chem. Phys. 136, 154306 (2012)]. For the simulation, Franck-Condon factors were computed which included allowances for anharmonicity and Duschinsky rotation. Comparisons between simulated and experimental spectra confirm the assignments of the molecular carrier and electronic states involved but suggest that the experimental vibrational structure has suffered from poor signal-to-noise ratio. An alternative assignment of the vibrational structure to that suggested in the experimental work is presented.

  11. Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

    Energy Technology Data Exchange (ETDEWEB)

    Grell, Gilbert; Bokarev, Sergey I., E-mail: sergey.bokarev@uni-rostock.de; Kühn, Oliver [Institut für Physik, Universität Rostock, D-18051 Rostock (Germany); Winter, Bernd; Seidel, Robert [Helmholtz-Zentrum Berlin für Materialien und Energie, Methods for Material Development, Albert-Einstein-Strasse 15, D-12489 Berlin (Germany); Aziz, Emad F. [Helmholtz-Zentrum Berlin für Materialien und Energie, Methods for Material Development, Albert-Einstein-Strasse 15, D-12489 Berlin (Germany); Department of Physics, Freie Universität Berlin, Arnimalle 14, D-14159 Berlin (Germany); Aziz, Saadullah G. [Chemistry Department, Faculty of Science, King Abdulaziz University, 21589 Jeddah (Saudi Arabia)

    2015-08-21

    X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due to the multi-configurational and spin-mixed nature of the many-electron wave function. Here, the restricted active space self-consistent field method including spin-orbit coupling is used to cope with this challenge and to calculate valence- and core-level photoelectron spectra. The intensities are estimated within the frameworks of the Dyson orbital formalism and the sudden approximation. Thereby, we utilize an efficient computational algorithm that is based on a biorthonormal basis transformation. The approach is applied to the valence photoionization of the gas phase water molecule and to the core ionization spectrum of the [Fe(H{sub 2}O){sub 6}]{sup 2+} complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approximation demonstrates distinct deviations from experiments.

  12. Coupled-states calculations of argon L-shell impact ionisation

    International Nuclear Information System (INIS)

    Martir, M.H.; Ford, A.L.; Reading, J.F.

    1982-01-01

    A coupled-states method is used to calculate the corrections to the first Born approximation for L-shell impact ionisation in the ion-atom collisions p+Ar and α+Ar at energies between 100 and 850 keV amu -1 . Using a classical projectile path and a pseudostate description of the ionisation continuum, the pseudostate and partial-wave convergence is considered. It is found that the absolute cross sections for these collisions are sensitive to the particular independent-particle-model (IPM) target-atom potential which is used. A modification to the long-range part of the neutral-atom Hartree-Fock (HF) potential is proposed that lowers the energy of the unbound pseudostates and that thereby brings the L-shell removal energies closer to the experimental ionisation potentials. With this modified HF potential good agreement between the present L-shell ionisation cross sections and experimental L-vacancy production cross sections is found. (author)

  13. Mechanical strength calculation of the disk type windings with elastic couplings by the finite element method

    International Nuclear Information System (INIS)

    Sivkova, G.N.; Spirchenko, Yu.V.; Chvartatskij, P.V.

    1981-01-01

    Stressed-deformed state of toroidal field coils of the disc type with elastic couplings of the tokamaks has been investigated with provision for the effect of the central core pliability by means of the two-dimensional version of the finite element method. Numerical solution of the finite element method is performed by means of the ES 1040 computer according to the computer code permitting taking account of boundary conditions of elastic support. The calculation has been performed using as the example the project of T-20 facility coil of the disc type. Consideration of pliability of the central core of the facility inductor is accomplished by the introduction of additional rigidities to the complete matrix of rigidity. Scheme of the structure distretization includes 141 units, 211 elements. The accuracy of solution depends on the reduction accuracy of the volume load to unit forces and on the number of finite elements. Analysis of the solution convergence is performed by the comparison of solutions obtained for three different schemes of the disk discretization without regard for the inductor pliability. The comparative analysis of the results shows that transfer epures for all the three discretization versions practically coincide and stresses differ not more than by 10%. On the whole the above investigation has demonstrated good convergence of the problem solution [ru

  14. Climate variability and predictability associated with the Indo-Pacific Oceanic Channel Dynamics in the CCSM4 Coupled System Model

    Science.gov (United States)

    Yuan, Dongliang; Xu, Peng; Xu, Tengfei

    2017-01-01

    An experiment using the Community Climate System Model (CCSM4), a participant of the Coupled Model Intercomparison Project phase-5 (CMIP5), is analyzed to assess the skills of this model in simulating and predicting the climate variabilities associated with the oceanic channel dynamics across the Indo-Pacific Oceans. The results of these analyses suggest that the model is able to reproduce the observed lag correlation between the oceanic anomalies in the southeastern tropical Indian Ocean and those in the cold tongue in the eastern equatorial Pacific Ocean at a time lag of 1 year. This success may be largely attributed to the successful simulation of the interannual variations of the Indonesian Throughflow, which carries the anomalies of the Indian Ocean Dipole (IOD) into the western equatorial Pacific Ocean to produce subsurface temperature anomalies, which in turn propagate to the eastern equatorial Pacific to generate ENSO. This connection is termed the "oceanic channel dynamics" and is shown to be consistent with the observational analyses. However, the model simulates a weaker connection between the IOD and the interannual variability of the Indonesian Throughflow transport than found in the observations. In addition, the model overestimates the westerly wind anomalies in the western-central equatorial Pacific in the year following the IOD, which forces unrealistic upwelling Rossby waves in the western equatorial Pacific and downwelling Kelvin waves in the east. This assessment suggests that the CCSM4 coupled climate system has underestimated the oceanic channel dynamics and overestimated the atmospheric bridge processes.

  15. Comparison of Measured and Calculated Coupling between a Waveguide and an RF Cavity Using CST Microwave Studio

    Energy Technology Data Exchange (ETDEWEB)

    J. Shi; H. Chen; S. Zheng; D. Li; R.A. Rimmer; H. Wang

    2006-06-26

    Accurate predications of RF coupling between an RF cavity and ports attached to it have been an important study subject for years for RF coupler and higher order modes (HOM) damping design. We report recent progress and a method on the RF coupling simulations between waveguide ports and RF cavities using CST Microwave Studio in time domain (Transit Solver). Comparisons of the measured and calculated couplings are presented. The simulated couplings and frequencies agree within {approx} 10% and {approx} 0.1% with the measurements, respectively. We have simulated couplings with external Qs ranging from {approx} 100 to {approx} 100,000, and confirmed with measurements. The method should also work well for higher Qs, and can be easily applied in RF power coupler designs and HOM damping for normal-conducting and superconducting cavities.

  16. Comparison of Measured and Calculated Coupling between a Waveguide and an RF Cavity Using CST Microwave Studio

    International Nuclear Information System (INIS)

    J. Shi; H. Chen; S. Zheng; D. Li; R.A. Rimmer; H. Wang

    2006-01-01

    Accurate predications of RF coupling between an RF cavity and ports attached to it have been an important study subject for years for RF coupler and higher order modes (HOM) damping design. We report recent progress and a method on the RF coupling simulations between waveguide ports and RF cavities using CST Microwave Studio in time domain (Transit Solver). Comparisons of the measured and calculated couplings are presented. The simulated couplings and frequencies agree within ∼ 10% and ∼ 0.1% with the measurements, respectively. We have simulated couplings with external Qs ranging from ∼ 100 to ∼ 100,000, and confirmed with measurements. The method should also work well for higher Qs, and can be easily applied in RF power coupler designs and HOM damping for normal-conducting and superconducting cavities

  17. Calculation of wake field and couple impedance of upgraded and old RF cavity in Hefei electron storage ring

    International Nuclear Information System (INIS)

    Xu Hongliang; Wang Lin; Sun Baogen; Li Weimin; Liu Jinying; He Duohui

    2003-01-01

    The phase II upgrading project of Hefei 800 MeV electron storage ring is being done, and the important component of the project, the RF cavity, will be finished soon. The old RF cavity with many disadvantages will be replaced by the new one. To estimate the effect of RF cavity coupling impedance to storing bunch intensity fully, the wake potential and the broad band couple impedance of RF cavity were calculated with MAFIA program. And the calculation results were compared between new and old cavity, it is found that the impedance of the new is bigger than that of the old

  18. Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei

    International Nuclear Information System (INIS)

    Piecuch, Piotr; Wloch, Marta; Gour, Jeffrey R.; Dean, David J.; Papenbrock, Thomas; Hjorth-Jensen, Morten

    2005-01-01

    We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences

  19. Monte-Carlo-calculations for the simulation of channelling-experiments with V3Si-single-crystals

    International Nuclear Information System (INIS)

    Kaufmann, R.

    1978-05-01

    The results of channelling-investigations on single-crystals of A15-type structure, like e.g. V 3 Si, are not directly comparable to analytical model-calculations. Therefore the channelling-process was simulated in a Monte-Carlo-program on the basis of the binary-collision-model. The calculated values for the minimum yield, Chisub(min), and the critical angle, Psisub(1/2), were in good agreement with the results of experiments with 2 MeV- 4 He + -particles. The lattice damage in the range of 2,000 Angstroem at the surface after an irradiation with a fluence of 6 x 10 16 - 4 He + /cm 2 at 300 KeV could be explained by normally distributed static displacements of the V-atoms with a mean value of 0.05 A. The transverse damage structure after an irradiation with a fluence of 1.5 x 10 16 - 4 He + /cm 2 at 50 KeV could be simulated by a step profile of 50% displacements of the V-atoms with a maximum value of 0.5 Angstroem at the depth of the projected range. (orig./HPOE) [de

  20. Theory of low-energy electron-molecule collision physics in the coupled-channel method and application to e-CO2 scattering

    International Nuclear Information System (INIS)

    Morrison, M.A.

    1976-08-01

    A theory of electron-molecule scattering based on the fixed-nuclei approximation in a body-fixed reference frame is formulated and applied to e-CO 2 collisions in the energy range from 0.07 to 10.0 eV. The procedure used is a single-center coupled-channel method which incorporates a highly accurate static interaction potential, an approximate local exchange potential, and an induced polarization potential. Coupled equations are solved by a modification of the integral equations algorithm; several partial waves are required in the region of space near the nuclei, and a transformation procedure is developed to handle the consequent numerical problems. The potential energy is converged by separating electronic and nuclear contributions in a Legendre-polynomial expansion and including a large number of the latter. Formulas are derived for total elastic, differential, momentum transfer, and rotational excitation cross sections. The Born and asymptotic decoupling approximations are derived and discussed in the context of comparison with the coupled-channel cross sections. Both are found to be unsatisfactory in the energy range under consideration. An extensive discussion of the technical aspects of calculations for electron collisions with highly nonspherical targets is presented, including detailed convergence studies and a discussion of various numerical difficulties. The application to e-CO 2 scattering produces converged results in good agreement with observed cross sections. Various aspects of the physics of this collision are discussed, including the 3.8 eV shape resonance, which is found to possess both p and f character, and the anomalously large low-energy momentum transfer cross sections, which are found to be due to Σ/sub g/ symmetry. Comparison with static and static-exchange approximations are made

  1. Treatment for the recoil effects of the multi-step heavy-ion nucleon transfers with the orthogonalized coupled-reaction-channel theory

    International Nuclear Information System (INIS)

    Misono, S.; Imanishi, B.

    1997-02-01

    We have investigated recoil effects in heavy-ion reactions for the nucleon transfers, and the validity of the spatially local approximation for the non-local transfer interaction defined by the orthogonalized coupled-reaction-channel (OCRC) theory. This approximation makes it easier to treat multi-step transfer processes with the coupled channel method and makes it possible to define the nucleon molecular orbitals with the inclusion of the recoil effects. The transfer interaction is expanded in a power series of the momentum operator, and is approximated by the first order term, i.e., the spatially local term. The numerical calculation for the core-symmetric systems 12 C+ 13 C and 16 O+ 17 O with this approximation shows that the recoil effects are well included in the results at energies lower than a few MeV/nucleon. Furthermore, the OCRC formalism allows us even to employ the complete no-recoil approximation for the calculation of cross sections, even though it is not adequate to use this approximation in the distorted wave Born approximation (DWBA) method. As to polarization, however, the no-recoil approximation is not good even in the OCRC formalism. We discuss the recoil effects on nucleon molecular-orbital states. It is shown that states of the covalent molecular orbitals of the valence (transferred) nucleon are little affected by the recoil effects, as already suggested by Korotky et al. in the full finite-range DWBA analysis of the transfer reaction, 13 C( 13 C, 12 C) 14 C. (author). 59 refs

  2. /sup 16/O(/sup 16/O, /sup 12/C)/sup 20/Ne reaction in the framework of the coupled channel formalism

    Energy Technology Data Exchange (ETDEWEB)

    Krause, O; Scheid, W; Greiner, W [Frankfurt Univ. (Germany, F.R.). Inst. fuer Theoretische Physik

    1974-01-01

    The transfer reaction /sup 16/O(/sup 16/O, /sup 12/C)/sup 20/Ne is treated in the coupled channel formalism. The influence of the transfer channels on the intermediate structure in the elastic excitation function is discussed. The /sup 16/O and /sup 20/Ne-nuclei are described in an ..cap alpha..-cluster model.

  3. Cross Talk Analysis on Multiple Coupled Transmission Lines; (The calculation of transfer functions on multiple coupled tansmission lines in an inhomogeneous dielectric medium)

    DEFF Research Database (Denmark)

    Dalby, Arne Brejning

    1994-01-01

    A flow graph relating voltages and the forward and reflected propagation modes (¿ TEM) on multiple coupled transmission lines in an inhomogeneous dielectric medium is presented. This flow graph directy gives the different transfer functions, including S-parameters, in matrix form needed to calcul......A flow graph relating voltages and the forward and reflected propagation modes (¿ TEM) on multiple coupled transmission lines in an inhomogeneous dielectric medium is presented. This flow graph directy gives the different transfer functions, including S-parameters, in matrix form needed...

  4. Modelling of large sodium fires: A coupled experimental and calculational approach

    International Nuclear Information System (INIS)

    Astegiano, J.C.; Balard, F.; Cartier, L.; De Pascale, C.; Forestier, A.; Merigot, C.; Roubin, P.; Tenchine, D.; Bakouta, N.

    1996-01-01

    The consequences of large sodium leaks in secondary circuit of Super-Phenix have been studied mainly with the FEUMIX code, on the basis of sodium fire experiments. This paper presents the status of the coupled AIRBUS (water experiment) FEUMIX approach under development in order to strengthen the extrapolation made for the Super-Phenix secondary circuits calculations for large leakage flow. FEUMIX code is a point code based on the concept of a global interfacial area between sodium and air. Mass and heat transfers through this global area is supposed to be similar. Then, global interfacial transfer coefficient Sih is an important parameter of the model. Correlations for the interfacial area are extracted from a large number of sodium tests. For the studies of hypothetical large sodium leak in secondary circuit of Super-Phenix, flow rates of more than 1 t/s have been considered and extrapolation was made from the existing results (maximum flow rate 225 kg/s). In order to strengthen the extrapolation, water test has been contemplated, on the basis of a thermal hydraulic similarity. The principle is to measure the interfacial area of a hot water jet in air, then to transpose the Sih to sodium without combustion, and to use this value in FEUMIX with combustion modelling. AIRBUS test section is a parallelepipedic gastight tank, 106 m 3 (5.7 x 3.7 x 5) internally insulated. Water jet is injected from heated external auxiliary tank into the cell using pressurized air tank and specific valve. The main measurements performed during each test are injected flow rate air pressure water temperature gas temperature A first series of tests were performed in order to qualify the methodology: typical FCA and IGNA sodium fire tests were represented in AIRBUS, and a comparison of the FEUMIX calculation using Sih value deduced from water experiments show satisfactory agreement. A second series of test for large flow rate, corresponding to large sodium leak in secondary circuit of Super

  5. Polarizabilities and hyperpolarizabilities for the atoms Al, Si, P, S, Cl, and Ar: Coupled cluster calculations.

    Science.gov (United States)

    Lupinetti, Concetta; Thakkar, Ajit J

    2005-01-22

    Accurate static dipole polarizabilities and hyperpolarizabilities are calculated for the ground states of the Al, Si, P, S, Cl, and Ar atoms. The finite-field computations use energies obtained with various ab initio methods including Moller-Plesset perturbation theory and the coupled cluster approach. Excellent agreement with experiment is found for argon. The experimental alpha for Al is likely to be in error. Only limited comparisons are possible for the other atoms because hyperpolarizabilities have not been reported previously for most of these atoms. Our recommended values of the mean dipole polarizability (in the order Al-Ar) are alpha/e(2)a(0) (2)E(h) (-1)=57.74, 37.17, 24.93, 19.37, 14.57, and 11.085 with an error estimate of +/-0.5%. The recommended values of the mean second dipole hyperpolarizability (in the order Al-Ar) are gamma/e(4)a(0) (4)E(h) (-3)=2.02 x 10(5), 4.31 x 10(4), 1.14 x 10(4), 6.51 x 10(3), 2.73 x 10(3), and 1.18 x 10(3) with an error estimate of +/-2%. Our recommended polarizability anisotropy values are Deltaalpha/e(2)a(0) (2)E(h) (-1)=-25.60, 8.41, -3.63, and 1.71 for Al, Si, S, and Cl respectively, with an error estimate of +/-1%. The recommended hyperpolarizability anisotropies are Deltagamma/e(4)a(0) (4)E(h) (-3)=-3.88 x 10(5), 4.16 x 10(4), -7.00 x 10(3), and 1.65 x 10(3) for Al, Si, S, and Cl, respectively, with an error estimate of +/-4%. (c) 2005 American Institute of Physics.

  6. Application of perturbation theory to sensitivity calculations of PWR type reactor cores using the two-channel model

    International Nuclear Information System (INIS)

    Oliveira, A.C.J.G. de.

    1988-12-01

    Sensitivity calculations are very important in design and safety of nuclear reactor cores. Large codes with a great number of physical considerations have been used to perform sensitivity studies. However, these codes need long computation time involving high costs. The perturbation theory has constituted an efficient and economical method to perform sensitivity analysis. The present work is an application of the perturbation theory (matricial formalism) to a simplified model of DNB (Departure from Nucleate Boiling) analysis to perform sensitivity calculations in PWR cores. Expressions to calculate the sensitivity coefficients of enthalpy and coolant velocity with respect to coolant density and hot channel area were developed from the proposed model. The CASNUR.FOR code to evaluate these sensitivity coefficients was written in Fortran. The comparison between results obtained from the matricial formalism of perturbation theory with those obtained directly from the proposed model makes evident the efficiency and potentiality of this perturbation method for nuclear reactor cores sensitivity calculations (author). 23 refs, 4 figs, 7 tabs

  7. A coupled-channels analysis of pion scattering and pion-induced eta production on the nucleon

    International Nuclear Information System (INIS)

    Pratt, R.K.; Bennhold, C.; Surya, Y.

    1995-01-01

    Motivated by new, upcoming Brookhaven data, pion scattering and pion-induced eta production on the nucleon in the S 11 (1535) resonance region is studied in an extension of the unitary, relativistic resonance model by Surya and Gross. The Kernel of the relativistic wave equation includes the nucleon, Roper, δ(1232), D 13 (1520) and S 11 (1535) pole terms along with contact σ- and ρ-like exchange terms. The formalism includes a coupling between the πN and ηN channels. The resonance parameters are adjusted to reproduce the experimental πN phase shifts

  8. Analysis of perturbation methods for rearrangement collisions: Comparison of distorted-wave and coupled-channel-wave transition amplitudes

    International Nuclear Information System (INIS)

    Suck Salk, S.H.

    1985-01-01

    With the use of projection operators, the formal expressions of distorted-wave and coupled-channel-wave transition amplitudes for rearrangement collisions are derived. Use of projection operators (for the transition amplitudes) sharpens our understanding of the structural differences between the two transition amplitudes. The merit of each representation of the transition amplitudes is discussed. Derived perturbation potentials are found to have different structures. The rigorously derived distorted-wave Born-approximation (DWBA) transition amplitude is shown to be a generalization of the earlier DWBA expression obtained from the assumption of the dominance of elastic scattering in rearrangement collisions

  9. Strong coupling between a permalloy ferromagnetic contact and helical edge channel in a narrow HgTe quantum well

    Energy Technology Data Exchange (ETDEWEB)

    Kononov, A.; Egorov, S. V. [Russian Academy Sciences, Institute of Solid State Physics (Russian Federation); Kvon, Z. D.; Mikhailov, N. N.; Dvoretsky, S. A. [Institute of Semiconductor Physics (Russian Federation); Deviatov, E. V., E-mail: dev@issp.ac.ru [Russian Academy Sciences, Institute of Solid State Physics (Russian Federation)

    2016-11-15

    We experimentally investigate spin-polarized electron transport between a permalloy ferromagnet and the edge of a two-dimensional electron system with band inversion, realized in a narrow, 8 nm wide, HgTe quantum well. In zero magnetic field, we observe strong asymmetry of the edge potential distribution with respect to the ferromagnetic ground lead. This result indicates that the helical edge channel, specific for the structures with band inversion even at the conductive bulk, is strongly coupled to the ferromagnetic side contact, possibly due to the effects of proximity magnetization. This allows selective and spin-sensitive contacting of helical edge states.

  10. Multigroup and coupled forward-adjoint Monte Carlo calculation efficiencies for secondary neutron doses from proton beams

    International Nuclear Information System (INIS)

    Kelsey IV, Charles T.; Prinja, Anil K.

    2011-01-01

    We evaluate the Monte Carlo calculation efficiency for multigroup transport relative to continuous energy transport using the MCNPX code system to evaluate secondary neutron doses from a proton beam. We consider both fully forward simulation and application of a midway forward adjoint coupling method to the problem. Previously we developed tools for building coupled multigroup proton/neutron cross section libraries and showed consistent results for continuous energy and multigroup proton/neutron transport calculations. We observed that forward multigroup transport could be more efficient than continuous energy. Here we quantify solution efficiency differences for a secondary radiation dose problem characteristic of proton beam therapy problems. We begin by comparing figures of merit for forward multigroup and continuous energy MCNPX transport and find that multigroup is 30 times more efficient. Next we evaluate efficiency gains for coupling out-of-beam adjoint solutions with forward in-beam solutions. We use a variation of a midway forward-adjoint coupling method developed by others for neutral particle transport. Our implementation makes use of the surface source feature in MCNPX and we use spherical harmonic expansions for coupling in angle rather than solid angle binning. The adjoint out-of-beam transport for organs of concern in a phantom or patient can be coupled with numerous forward, continuous energy or multigroup, in-beam perturbations of a therapy beam line configuration. Out-of-beam dose solutions are provided without repeating out-of-beam transport. (author)

  11. A coupling model for the two-stage core calculation method with subchannel analysis for boiling water reactors

    International Nuclear Information System (INIS)

    Mitsuyasu, Takeshi; Aoyama, Motoo; Yamamoto, Akio

    2017-01-01

    Highlights: • A coupling model of the two-stage core calculation with subchannel analysis. • BWR fuel assembly parameters are assumed and verified. • The model was evaluated for heterogeneous problems. - Abstract: The two-stage core analysis method is widely used for BWR core analysis. The purpose of this study is to develop a core analysis model coupled with subchannel analysis within the two-stage calculation scheme using an assembly-based thermal-hydraulics calculation in the core analysis. The model changes the 2D lattice physics scheme, and couples with 3D subchannel analysis which evaluates the thermal-hydraulics characteristics within the coolant flow area divided as some subchannel regions. In order to couple with these two analyses, some BWR fuel assembly parameters are assumed and verified. The developed model is evaluated for the heterogeneous problem with and without a control rod. The present model is especially effective for the control rod inserted condition. The present model can incorporate the subchannel effect into the current two-stage core calculation method.

  12. Description of a neutron field perturbed by a probe using coupled Monte Carlo and discrete ordinates radiation transport calculations

    International Nuclear Information System (INIS)

    Zazula, J.M.

    1984-01-01

    This work concerns calculation of a neutron response, caused by a neutron field perturbed by materials surrounding the source or the detector. Solution of a problem is obtained using coupling of the Monte Carlo radiation transport computation for the perturbed region and the discrete ordinates transport computation for the unperturbed system. (author). 62 refs

  13. Three-dimensional coupled Monte Carlo-discrete ordinates computational scheme for shielding calculations of large and complex nuclear facilities

    International Nuclear Information System (INIS)

    Chen, Y.; Fischer, U.

    2005-01-01

    Shielding calculations of advanced nuclear facilities such as accelerator based neutron sources or fusion devices of the tokamak type are complicated due to their complex geometries and their large dimensions, including bulk shields of several meters thickness. While the complexity of the geometry in the shielding calculation can be hardly handled by the discrete ordinates method, the deep penetration of radiation through bulk shields is a severe challenge for the Monte Carlo particle transport technique. This work proposes a dedicated computational scheme for coupled Monte Carlo-Discrete Ordinates transport calculations to handle this kind of shielding problems. The Monte Carlo technique is used to simulate the particle generation and transport in the target region with both complex geometry and reaction physics, and the discrete ordinates method is used to treat the deep penetration problem in the bulk shield. The coupling scheme has been implemented in a program system by loosely integrating the Monte Carlo transport code MCNP, the three-dimensional discrete ordinates code TORT and a newly developed coupling interface program for mapping process. Test calculations were performed with comparison to MCNP solutions. Satisfactory agreements were obtained between these two approaches. The program system has been chosen to treat the complicated shielding problem of the accelerator-based IFMIF neutron source. The successful application demonstrates that coupling scheme with the program system is a useful computational tool for the shielding analysis of complex and large nuclear facilities. (authors)

  14. A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

    DEFF Research Database (Denmark)

    Paidarová, Ivana; Sauer, Stephan P. A.

    2012-01-01

    We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

  15. Research on out-phase oscillation in a nuclear-coupled parallel double-channel boiling system

    International Nuclear Information System (INIS)

    Zhou Linglan; Zhang Hong; Liu Yu; Zang Xi'nian

    2011-01-01

    In this paper, the RELAP5 thermal-hydraulic system code is coupled with the TDOT-T 3D neutron kinetic code by PVM (Parallel Virtual Machine). A parallel double-channel boiling system is built by the coupled code and the instability boundary of out-of-phase oscillation in the system is obtained. The effects of axis power distribution and neutron feedback on the out-of-phase oscillation are analyzed in details. It is found that there are type-Ⅰ and type-Ⅱ density wave oscillation regions when the axial power peak is located at upstream of the heating section. At relatively lower values of fuel time constant, the neutron feedback always delays both types of density wave oscillations. (authors)

  16. Linear rate-equilibrium relations arising from ion channel-bilayer energetic coupling

    DEFF Research Database (Denmark)

    Greisen, Per Junior; Lum, Kevin; Ashrafuzzaman, Md

    2011-01-01

    Linear rate-equilibrium (RE) relations, also known as linear free energy relations, are widely observed in chemical reactions, including protein folding, enzymatic catalysis, and channel gating. Despite the widespread occurrence of linear RE relations, the principles underlying the linear relatio...

  17. CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.

    Science.gov (United States)

    Aguirre-Valderrama, Alonso; Dobado, José A

    2008-12-01

    Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3J(H,H)) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3J(H,H) values among conformers, according to its Boltzmann populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newman projection for the couplings.

  18. Calculation, normalization and perturbation of quasinormal modes in coupled cavity-waveguide systems

    DEFF Research Database (Denmark)

    Kristensen, Philip Trøst; de Lasson, Jakob Rosenkrantz; Gregersen, Niels

    2014-01-01

    of divergent series to provide a framework for modeling of optical phenomena in such coupled cavity-waveguide systems. As an example, we apply the framework to study perturbative changes in the resonance frequency and Q value of a photonic crystal cavity coupled to a defect waveguide....

  19. Optical bistability in a single-sided cavity coupled to a quantum channel

    Science.gov (United States)

    Payravi, M.; Solookinejad, Gh; Jabbari, M.; Nafar, M.; Ahmadi Sangachin, E.

    2018-06-01

    In this paper, we discuss the long wavelength optical reflection and bistable behavior of an InGaN/GaN quantum dot nanostructure coupled to a single-sided cavity. It is found that due to the presence of a strong coupling field, the reflection coefficient can be controlled at long wavelength, which is essential for adjusting the threshold of reflected optical bistability. Moreover, the phase shift features of the reflection pulse inside an electromagnetically induced transparency window are also discussed.

  20. Quantum calculations on water in the KcsA channel cavity with permeant and non-permeant ions

    International Nuclear Information System (INIS)

    Kariev, Alisher M.; Green, Michael E.

    2009-01-01

    Different ions in the pore of the KcsA channel behave differently, and we relate this to their solvation. We show that the selectivity is dependent, in part, on the solvation in the cavity (sometimes referred to as the vestibule, it is the region containing water molecules between the intracellular gate and the selectivity filter at the extracellular end of the pore). We have shown earlier that potassium is more dependent at the upper end of the cavity region on solvation by the threonines there, while sodium ion has more water molecules as ligands. In addition, sodium ion is placed asymmetrically, while potassium is nearly exactly symmetric with respect to the four-fold symmetry of the channel. We have now extended these calculations to rubidium and cesium ions, and find that rubidium solvation resembles that of potassium (and both are permeant ions), while cesium resembles sodium (and both are non-permeant), in terms of the geometry of up to eight hydrating, and four non-hydrating, water molecules. In each case, a maximum of 12 water molecules are relevant to the calculation. The placement of the water molecules in the two cases is essentially the same as found from the electron density in the X-ray structure of Zhou and MacKinnon. For Na + and K + , we show that energy decreases from bulk to the cavity to the lowest position in the selectivity filter (accurate energy could not be calculated for the heavier ions). A separate calculation shows that fixing the Na + ion at the position of the K + minimum, followed by re-optimization produced a significantly modified system, not something that could be produced by thermal fluctuations. Moving the K + into the Na + position in the upper cavity led to a small increase in energy, ∼ 3 k B T, but was accompanied by large shifts in the positions of hydrating waters, which would create a major kinetic barrier. Therefore, thermal fluctuations could not invalidate the conclusions of the main calculations.

  1. Search for anomalous Wtb couplings and top FCNC in t-channel single-top-quark events

    CERN Document Server

    CMS Collaboration

    2014-01-01

    Single-top-quark events in the $t$-channel are used to probe Wtb anomalous couplings and to search for top quark Flavor Changing Neutral Current (FCNC) interactions in proton-proton collisions at $\\sqrt{s}=7$ TeV. The analyzed data correspond to an integrated luminosity of 5~fb$^{-1}$. Events with the top quark decaying into a muon, neutrino and b-quark are selected. A Bayesian neural network is used to discriminate between signal and backgrounds. The observed event yields are consistent with SM prediction, and exclusion limits at 95\\% C.L. are determined. The exclusion limits on anomalous right vector and left tensor couplings of the Wtb vertex are found to be $|f_{V}^{R}|< 0.34$ and $|f_{T}^{L}|<0.09$. In the scenarios with FCNC tcg and tug couplings, limits on the coupling strengths are found to be $\\kappa_{tug}/\\Lambda < 1.8 \\cdot 10^{-2}~ \\mathrm{TeV^{-1}},\\ \\kappa_{tcg}/\\Lambda < 5.6 \\cdot 10^{-2} ~ \\mathrm{TeV^{-1}}$ which corresponds to limits on the branching ratios $Br(t~\\rightarrow~u+g)...

  2. Account of proton channels coupling in optical-shell description of partial proton widths of isobaric analog resonances

    International Nuclear Information System (INIS)

    Guba, V.G.; Urin, M.G.

    1983-01-01

    Quantitative analysis of partial proton width of isobaric analog resonances (IAR) for magic and near-magic (by neutrons) nuclei (at proton scattering on sup(207, 208Pb, 140 Ce, 138 Ba, 90 Zr) is conducted. Optical-shell model of nuclear reactions has been used. Quantitative interpretation of width is suggested on the base of numerical solution of integral equations for effective Coulomb field with account relation of 0 + -configurations proton-neutron hole both with continuum and with multiparticle configurations. Accountancy of relation of proton channels results in systematic 1.3-2.0 fold decrease of calculated values of widths. It permits to coordinate experimental and calculated values of width at reasonable values of parameters of optical potential. The results of calculation of reduced width are stable to variation of parameters of the model

  3. Opioid inhibition of N-type Ca2+ channels and spinal analgesia couple to alternative splicing.

    Science.gov (United States)

    Andrade, Arturo; Denome, Sylvia; Jiang, Yu-Qiu; Marangoudakis, Spiro; Lipscombe, Diane

    2010-10-01

    Alternative pre-mRNA splicing occurs extensively in the nervous systems of complex organisms, including humans, considerably expanding the potential size of the proteome. Cell-specific alternative pre-mRNA splicing is thought to optimize protein function for specialized cellular tasks, but direct evidence for this is limited. Transmission of noxious thermal stimuli relies on the activity of N-type Ca(V)2.2 calcium channels in nociceptors. Using an exon-replacement strategy in mice, we show that mutually exclusive splicing patterns in the Ca(V)2.2 gene modulate N-type channel function in nociceptors, leading to a change in morphine analgesia. Exon 37a (e37a) enhances μ-opioid receptor-mediated inhibition of N-type calcium channels by promoting activity-independent inhibition. In the absence of e37a, spinal morphine analgesia is weakened in vivo but the basal response to noxious thermal stimuli is not altered. Our data suggest that highly specialized, discrete cellular responsiveness in vivo can be attributed to alternative splicing events regulated at the level of individual neurons.

  4. Strongly coupled fluid-particle flows in vertical channels. I. Reynolds-averaged two-phase turbulence statistics

    International Nuclear Information System (INIS)

    Capecelatro, Jesse; Desjardins, Olivier; Fox, Rodney O.

    2016-01-01

    Simulations of strongly coupled (i.e., high-mass-loading) fluid-particle flows in vertical channels are performed with the purpose of understanding the fundamental physics of wall-bounded multiphase turbulence. The exact Reynolds-averaged (RA) equations for high-mass-loading suspensions are presented, and the unclosed terms that are retained in the context of fully developed channel flow are evaluated in an Eulerian–Lagrangian (EL) framework for the first time. A key distinction between the RA formulation presented in the current work and previous derivations of multiphase turbulence models is the partitioning of the particle velocity fluctuations into spatially correlated and uncorrelated components, used to define the components of the particle-phase turbulent kinetic energy (TKE) and granular temperature, respectively. The adaptive spatial filtering technique developed in our previous work for homogeneous flows [J. Capecelatro, O. Desjardins, and R. O. Fox, “Numerical study of collisional particle dynamics in cluster-induced turbulence,” J. Fluid Mech. 747, R2 (2014)] is shown to accurately partition the particle velocity fluctuations at all distances from the wall. Strong segregation in the components of granular energy is observed, with the largest values of particle-phase TKE associated with clusters falling near the channel wall, while maximum granular temperature is observed at the center of the channel. The anisotropy of the Reynolds stresses both near the wall and far away is found to be a crucial component for understanding the distribution of the particle-phase volume fraction. In Part II of this paper, results from the EL simulations are used to validate a multiphase Reynolds-stress turbulence model that correctly predicts the wall-normal distribution of the two-phase turbulence statistics.

  5. Strongly coupled fluid-particle flows in vertical channels. I. Reynolds-averaged two-phase turbulence statistics

    Science.gov (United States)

    Capecelatro, Jesse; Desjardins, Olivier; Fox, Rodney O.

    2016-03-01

    Simulations of strongly coupled (i.e., high-mass-loading) fluid-particle flows in vertical channels are performed with the purpose of understanding the fundamental physics of wall-bounded multiphase turbulence. The exact Reynolds-averaged (RA) equations for high-mass-loading suspensions are presented, and the unclosed terms that are retained in the context of fully developed channel flow are evaluated in an Eulerian-Lagrangian (EL) framework for the first time. A key distinction between the RA formulation presented in the current work and previous derivations of multiphase turbulence models is the partitioning of the particle velocity fluctuations into spatially correlated and uncorrelated components, used to define the components of the particle-phase turbulent kinetic energy (TKE) and granular temperature, respectively. The adaptive spatial filtering technique developed in our previous work for homogeneous flows [J. Capecelatro, O. Desjardins, and R. O. Fox, "Numerical study of collisional particle dynamics in cluster-induced turbulence," J. Fluid Mech. 747, R2 (2014)] is shown to accurately partition the particle velocity fluctuations at all distances from the wall. Strong segregation in the components of granular energy is observed, with the largest values of particle-phase TKE associated with clusters falling near the channel wall, while maximum granular temperature is observed at the center of the channel. The anisotropy of the Reynolds stresses both near the wall and far away is found to be a crucial component for understanding the distribution of the particle-phase volume fraction. In Part II of this paper, results from the EL simulations are used to validate a multiphase Reynolds-stress turbulence model that correctly predicts the wall-normal distribution of the two-phase turbulence statistics.

  6. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany and Max-Planck Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  7. Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation

    Directory of Open Access Journals (Sweden)

    Tang C.

    2012-01-01

    Full Text Available The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.

  8. Test of distorted wave kinematic coupling approximation calculations for knockout reactions

    International Nuclear Information System (INIS)

    Jain, A.K.

    1990-01-01

    A test has been devised to check the validity of conventional distorted-wave impulse approximation (DWIA) treatment of knockout reactions. The conventional DWIA formalism separates the three-body final state Schroedinger equation for a knockout reaction into two two-body Schroedinger equations by assuming an asymptotic constant value for the three-body coupling term commonly known as the kinematic coupling approximation (KCA). In the test case, which consists of an extreme asymmetric situation where one of the distorting optical potentials is assumed to vanish, the three-body final state Schroedinger equation can be solved exactly as a product of two two-body solutions using one particular set of relative coordinates. Large influence of the three-body coupling term is seen in the comparison of the exact and KCA results for (α,2α) and (p,pα) knockout reactions when the distorting optical potentials are weakly absorbing

  9. CFD - neutronic coupled calculation of a quarter of a simplified PWR fuel assembly including spacer pressure drop and turbulence enhancement

    Energy Technology Data Exchange (ETDEWEB)

    Pena, C.; Pellacani, F.; Macian Juan, R., E-mail: carlos.pena@ntech.mw.tum.de, E-mail: pellacani@ntech.mw.tum.de, E-mail: macian@ntech.mw.tum.de [Technische Universitaet Muenchen, Garching (Germany). Ntech Lehrstuhl fuer Nukleartechnik; Chiva, S., E-mail: schiva@emc.uji.es [Universitat Jaume I, Castellon de la Plana (Spain). Dept. de Ingenieria Mecanica y Construccion; Barrachina, T.; Miro, R., E-mail: rmiro@iqn.upv.es, E-mail: tbarrachina@iqn.upv.es [Universitat Politecnica de Valencia (ISIRYM/UPV) (Spain). Institute for Industrial, Radiophysical and Environmental Safety

    2011-07-01

    A computational code system based on coupling the 3D neutron diffusion code PARCS v2.7 and the Ansys CFX 13.0 Computational Fluid Dynamics (CFD) code has been developed as a tool for nuclear reactor systems simulations. This paper presents the coupling methodology between the CFD and the neutronic code. The methodology to simulate a 3D-neutronic problem coupled with 1D thermal hydraulics is already a mature technology, being part of the regular calculations performed to analyze different kinds of Reactivity Insertion Accidents (RIA) and asymmetric transients in Nuclear Power Plants, with state-of-the-art coupled codes like TRAC-B/NEM, RELAP5/PARCS, TRACE/PARCS, RELAP3D, RETRAN3D, etc. This work represents one of the first attempts to couple the multiphysics of a nuclear reactor core with a 3D spatial resolution in a computer code. This will open new possibilities regarding the analysis of fuel elements, contributing to a better understanding and design of the heat transfer process and specific fluid dynamics phenomena such as cross flow among fuel elements. The transient simulation of control rod insertion, boron dilution and cold water injection will be made possible with a degree of accuracy not achievable with current methodologies based on the use of system and/or subchannel codes. The transport of neutrons depends on several parameters, like fuel temperature, moderator temperature and density, boron concentration and fuel rod insertion. These data are calculated by the CFD code with high local resolution and used as input to the neutronic code to calculate a 3D nodal power distribution that will be returned and remapped to the CFD code control volumes (cells). Since two different nodalizations are used to discretized the same system, an averaging and interpolating procedure is needed to realize an effective data exchange. These procedures have been developed by means of the Ansys CFX 'User Fortran' interface; a library with several subroutines has

  10. CFD - neutronic coupled calculation of a quarter of a simplified PWR fuel assembly including spacer pressure drop and turbulence enhancement

    International Nuclear Information System (INIS)

    Pena, C.; Pellacani, F.; Macian Juan, R.; Chiva, S.; Barrachina, T.; Miro, R.

    2011-01-01

    A computational code system based on coupling the 3D neutron diffusion code PARCS v2.7 and the Ansys CFX 13.0 Computational Fluid Dynamics (CFD) code has been developed as a tool for nuclear reactor systems simulations. This paper presents the coupling methodology between the CFD and the neutronic code. The methodology to simulate a 3D-neutronic problem coupled with 1D thermal hydraulics is already a mature technology, being part of the regular calculations performed to analyze different kinds of Reactivity Insertion Accidents (RIA) and asymmetric transients in Nuclear Power Plants, with state-of-the-art coupled codes like TRAC-B/NEM, RELAP5/PARCS, TRACE/PARCS, RELAP3D, RETRAN3D, etc. This work represents one of the first attempts to couple the multiphysics of a nuclear reactor core with a 3D spatial resolution in a computer code. This will open new possibilities regarding the analysis of fuel elements, contributing to a better understanding and design of the heat transfer process and specific fluid dynamics phenomena such as cross flow among fuel elements. The transient simulation of control rod insertion, boron dilution and cold water injection will be made possible with a degree of accuracy not achievable with current methodologies based on the use of system and/or subchannel codes. The transport of neutrons depends on several parameters, like fuel temperature, moderator temperature and density, boron concentration and fuel rod insertion. These data are calculated by the CFD code with high local resolution and used as input to the neutronic code to calculate a 3D nodal power distribution that will be returned and remapped to the CFD code control volumes (cells). Since two different nodalizations are used to discretized the same system, an averaging and interpolating procedure is needed to realize an effective data exchange. These procedures have been developed by means of the Ansys CFX 'User Fortran' interface; a library with several subroutines has been

  11. He atom scattering from ZnO surfaces: calculation of diffraction peak intensities using the close-coupling approach

    Energy Technology Data Exchange (ETDEWEB)

    MartInez-Casado, R [Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ (United Kingdom); Miret-Artes, S [Instituto de Fisica Fundamental, Consejo Superior de Investigaciones CientIficas, Serrano 123, 28006 Madrid (Spain); Meyer, B [Interdisziplinaeres Zentrum fuer Molekulare Materialien ICMM and Computer-Chemie-Centrum CCC, Friedrich-Alexander-Universitaet Erlangen-Nuernberg, Naegelsbachstrasse 25, 91052 Erlangen (Germany); Traeger, F [Lehrstuhl fuer Physikalische Chemie I, Ruhr-Universitaet Bochum, 44801 Bochum (Germany); Woell, Ch, E-mail: r.martinezcasado@imperial.ac.u [Institut fuer Funktionelle Grenzflaechen, Karlsruher Institut fuer Technologie KIT, Kaiserstrasse 12, 76131 Karlsruhe (Germany)

    2010-08-04

    Diffraction intensities of a molecular He beam scattered off the clean and water-covered ZnO(101-bar0) surface have been simulated using a new potential model in conjunction with the close-coupling formalism. The effective corrugation functions for the systems He-ZnO(101-bar0) and He-H{sub 2}O/ZnO(101-bar0) have been obtained from density functional theory calculations within the Esbjerg-Noerskov approximation. Using these data a potential model is constructed consisting of a corrugated Morse potential at small He-surface distances and a semiempiric attractive part at larger distances. The diffraction patterns obtained from close-coupling calculations agree with the experimental data within about 10%, which opens the possibility to simulate He diffraction from surfaces of any structural complexity and to verify surface and adsorbate structures proposed theoretically by employing this kind of analysis.

  12. Direct calculation of the spin stiffness on square, triangular and cubic lattices using the coupled cluster method

    OpenAIRE

    Krüger, S. E.; Darradi, R.; Richter, J.; Farnell, D. J. J

    2006-01-01

    We present a method for the direct calculation of the spin stiffness by means of the coupled cluster method. For the spin-half Heisenberg antiferromagnet on the square, the triangular and the cubic lattices we calculate the stiffness in high orders of approximation. For the square and the cubic lattices our results are in very good agreement with the best results available in the literature. For the triangular lattice our result is more precise than any other result obtained so far by other a...

  13. Next-to-next-to-leading order calculation of the strong coupling ...

    Indian Academy of Sciences (India)

    It is observed that the NNLO correction gives a better agreement between the theory and the experimental data. Also, by using the above observables, the strong coupling constant () is determined and how much its value is affected by the NNLO correction is demonstrated. By combining the results for all variables at ...

  14. Calculation of non-adiabatic coupling vectors in a local-orbital basis set

    Czech Academy of Sciences Publication Activity Database

    Abad, E.; Lewis, J.P.; Zobač, Vladimír; Hapala, Prokop; Jelínek, Pavel; Ortega, J.

    2013-01-01

    Roč. 138, č. 15 (2013), "154106-1"-"154106-8" ISSN 0021-9606 R&D Projects: GA ČR GAP204/10/0952; GA MŠk ME09048 Institutional support: RVO:68378271 Keywords : non adiabatic couplings * molecular dynamics * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.122, year: 2013

  15. cAMP control of HCN2 channel Mg2+ block reveals loose coupling between the cyclic nucleotide-gating ring and the pore.

    Directory of Open Access Journals (Sweden)

    Alex K Lyashchenko

    Full Text Available Hyperpolarization-activated cyclic nucleotide-regulated HCN channels underlie the Na+-K+ permeable IH pacemaker current. As with other voltage-gated members of the 6-transmembrane KV channel superfamily, opening of HCN channels involves dilation of a helical bundle formed by the intracellular ends of S6 albeit this is promoted by inward, not outward, displacement of S4. Direct agonist binding to a ring of cyclic nucleotide-binding sites, one of which lies immediately distal to each S6 helix, imparts cAMP sensitivity to HCN channel opening. At depolarized potentials, HCN channels are further modulated by intracellular Mg2+ which blocks the open channel pore and blunts the inhibitory effect of outward K+ flux. Here, we show that cAMP binding to the gating ring enhances not only channel opening but also the kinetics of Mg2+ block. A combination of experimental and simulation studies demonstrates that agonist acceleration of block is mediated via acceleration of the blocking reaction itself rather than as a secondary consequence of the cAMP enhancement of channel opening. These results suggest that the activation status of the gating ring and the open state of the pore are not coupled in an obligate manner (as required by the often invoked Monod-Wyman-Changeux allosteric model but couple more loosely (as envisioned in a modular model of protein activation. Importantly, the emergence of second messenger sensitivity of open channel rectification suggests that loose coupling may have an unexpected consequence: it may endow these erstwhile "slow" channels with an ability to exert voltage and ligand-modulated control over cellular excitability on the fastest of physiologically relevant time scales.

  16. Considerable reduction of loads in piping systems after pump failure by coupled fluid/structure-calculation

    International Nuclear Information System (INIS)

    Schoenfelder, C.; Kellner, A.

    1985-01-01

    An approximated representative part of a PWR-feed-water-line was modelled and used to calculate the displacements of the piping system and the loads on it, caused by pressure pulse due to pump failure and subsequent check valve closure. The computation was performed with the code SAPHYR which contains the fluid code ROLAST and the structure code SAPIENS, calculating simultaneously and interactively. The results were compared with an uncoupled calculation without fluid/structure interaction. It was shown that neglecting the fluid/structure interaction can lead to considerable overestimations - in some cases up to a factor of 3 - of the loads on the structures. (orig.)

  17. Effect of the Pauli principle and channel coupling on the nuclear reactions, 2

    International Nuclear Information System (INIS)

    Kanada, Hiroyuki; Kaneko, Tsuneo; Nomoto, Morikazu

    1976-01-01

    The effect of the Pauli principle on nuclear reactions of a six-nucleon system is investigated in the presence of a breakup channel, by using the resonating group method (RGM). The microscopic treatment with full exchange effects for the t( 3 He, d) 4 He reaction is examined together with the 3 He-t and d- 4 He elastic scattering. It is shown that the exchange effects (especially owing to the Pauli principle) play an important role in the differential cross section in the backward region. The t( 3 He, d) 4 He reaction is examined by decomposing the reaction processes into three terms, that is, proton stripping, neutron pick-up and residual processes. The asymmetry of the angular distribution for the t( 3 He, d) 4 He reaction is also discussed. (auth.)

  18. Oxygen-coupled Redox Regulation of the Skeletal Muscle Ryanodine Receptor/Ca2+ Release Channel (RyR1)

    Science.gov (United States)

    Sun, Qi-An; Wang, Benlian; Miyagi, Masaru; Hess, Douglas T.; Stamler, Jonathan S.

    2013-01-01

    In mammalian skeletal muscle, Ca2+ release from the sarcoplasmic reticulum (SR) through the ryanodine receptor/Ca2+-release channel RyR1 can be enhanced by S-oxidation or S-nitrosylation of separate Cys residues, which are allosterically linked. S-Oxidation of RyR1 is coupled to muscle oxygen tension (pO2) through O2-dependent production of hydrogen peroxide by SR-resident NADPH oxidase 4. In isolated SR (SR vesicles), an average of six to eight Cys thiols/RyR1 monomer are reversibly oxidized at high (21% O2) versus low pO2 (1% O2), but their identity among the 100 Cys residues/RyR1 monomer is unknown. Here we use isotope-coded affinity tag labeling and mass spectrometry (yielding 93% coverage of RyR1 Cys residues) to identify 13 Cys residues subject to pO2-coupled S-oxidation in SR vesicles. Eight additional Cys residues are oxidized at high versus low pO2 only when NADPH levels are supplemented to enhance NADPH oxidase 4 activity. pO2-sensitive Cys residues were largely non-overlapping with those identified previously as hyperreactive by administration of exogenous reagents (three of 21) or as S-nitrosylated. Cys residues subject to pO2-coupled oxidation are distributed widely within the cytoplasmic domain of RyR1 in multiple functional domains implicated in RyR1 activity-regulating interactions with the L-type Ca2+ channel (dihydropyridine receptor) and FK506-binding protein 12 as well as in “hot spot” regions containing sites of mutation implicated in malignant hyperthermia and central core disease. pO2-coupled disulfide formation was identified, whereas neither S-glutathionylated nor sulfenamide-modified Cys residues were observed. Thus, physiological redox regulation of RyR1 by endogenously generated hydrogen peroxide is exerted through dynamic disulfide formation involving multiple Cys residues. PMID:23798702

  19. Scattering Behavior of Waveguide Channels of a New Coupled Integrable Dispersionless System

    International Nuclear Information System (INIS)

    Souleymanou, Abbagari; Kuetche, Victor K.; Bouetou, Thomas B.; Kofane, Timoleon C.

    2011-01-01

    Based upon the powerful Hirota method for unearthing soliton solutions to nonlinear partial differential evolution equations, we investigate the scattering properties of a new coupled integrable dispersionless system while surveying the interactions between its self-confined travelling wave solutions. As a result, we ascertain three types of scattering features depending strongly upon a characteristic parameter. Using such findings to depict soliton solutions with nonzero angular momenta, we derive an extended form of the dispersionless system, which is valuable for further physical applications. (general)

  20. MIMO channel capacity versus mutual coupling in multi antenna element system

    DEFF Research Database (Denmark)

    Thaysen, Jesper; Jakobsen, Kaj Bjarne

    2004-01-01

    In this paper the influence of mutual coupling on the capacity of a multiple-input multiple-output (MIMO) antenna system is demonstrated. No direct relation between the envelope correlation and the actual location and orientation of the antennas is found. Even though being essential for high MIMO...... capacity, configurations with the lowest envelope correlations are not necessarily the most suitable for a MIMO system. A certain bandwidth is required as well. Three planar inverted F-antennas (PIFA) located on the same 40 mm x 100 mm ground plane. The antennas that haves a resonant frequency of 1.8 GHz...

  1. Unsteady coupling of Navier-Stokes and radiative heat transfer solvers applied to an anisothermal multicomponent turbulent channel flow

    International Nuclear Information System (INIS)

    Amaya, J.; Cabrit, O.; Poitou, D.; Cuenot, B.; El Hafi, M.

    2010-01-01

    Direct numerical simulations (DNS) of an anisothermal reacting turbulent channel flow with and without radiative source terms have been performed to study the influence of the radiative heat transfer on the optically non-homogeneous boundary layer structure. A methodology for the study of the emitting/absorbing turbulent boundary layer (TBL) is presented. Details on the coupling strategy and the parallelization techniques are exposed. An analysis of the first order statistics is then carried out. It is shown that, in the studied configuration, the global structure of the thermal boundary layer is not significantly modified by radiation. However, the radiative transfer mechanism is not negligible and contributes to the heat losses at the walls. The classical law-of-the-wall for temperature can thus be improved for RANS/LES simulations taking into account the radiative contribution.

  2. Modulation of firing and synaptic transmission of serotonergic neurons by intrinsic G protein-coupled receptors and ion channels

    Directory of Open Access Journals (Sweden)

    Takashi eMaejima

    2013-05-01

    Full Text Available Serotonergic neurons project to virtually all regions of the CNS and are consequently involved in many critical physiological functions such as mood, sexual behavior, feeding, sleep/wake cycle, memory, cognition, blood pressure regulation, breathing and reproductive success. Therefore serotonin release and serotonergic neuronal activity have to be precisely controlled and modulated by interacting brain circuits to adapt to specific emotional and environmental states. We will review the current knowledge about G protein-coupled receptors and ion channels involved in the regulation of serotonergic system, how their regulation is modulating the intrinsic activity of serotonergic neurons and its transmitter release and will discuss the latest methods for controlling the modulation of serotonin release and intracellular signaling in serotonergic neurons in vitro and in vivo.

  3. Intercellular odontoblast communication via ATP mediated by pannexin-1 channel and phospholipase C-coupled receptor activation.

    Directory of Open Access Journals (Sweden)

    Masaki eSato

    2015-11-01

    Full Text Available Extracellular ATP released via pannexin-1 channels, in response to the activation of mechanosensitive-TRP channels during odontoblast mechanical stimulation, mediates intercellular communication among odontoblasts in dental pulp slice preparation dissected form rat incisor. Recently, odontoblast cell lines, such as mouse odontoblast lineage cells, have been widely used to investigate physiological/pathological cellular functions. To clarify whether the odontoblast cell lines also communicate with each other by diffusible chemical substance(s, we investigated the chemical intercellular communication among cells from mouse odontoblast cell lines following mechanical stimulation. A single cell was stimulated using a glass pipette filled with standard extracellular solution. We measured intracellular free Ca2+ concentration ([Ca2+]i by fura-2 in stimulated cells, as well as in cells located nearby. Direct mechanical stimulation to a single odontoblast increased [Ca2+]i, which showed sensitivity to capsazepine. In addition, we observed increases in [Ca2+]i not only in the mechanically stimulated odontoblast, but also in nearby odontoblasts. We could observe mechanical stimulation-induced increase in [Ca2+]i in a stimulated human embryo kidney (HEK 293 cell, but not in nearby HEK293 cells. The increase in [Ca2+]i in nearby odontoblasts, but not in the stimulated odontoblast, was inhibited by adenosine triphosphate (ATP release channel (pannexin-1 inhibitor in a concentration- and spatial-dependent manner. Moreover, in the presence of phospholipase C (PLC inhibitor, the increase in [Ca2+]i in nearby odontoblasts, following mechanical stimulation of a single odontoblast, was abolished. We could record some inward currents evoked from odontoblasts near the stimulated odontoblast, but the currents were observed in only 4.8% of the recorded odontoblasts. The results of this study showed that ATP is released via pannexin-1, from a mechanically stimulated

  4. Self-consistent calculation of the coupling constant in the Gross-Pitaevskii equation

    International Nuclear Information System (INIS)

    Cherny, A.Yu.; Brand, J.

    2004-01-01

    A method is proposed for a self-consistent evaluation of the coupling constant in the Gross-Pitaevskii equation without involving a pseudopotential replacement. A renormalization of the coupling constant occurs due to medium effects and the trapping potential, e.g., in quasi-1D or quasi-2D systems. It is shown that a simplified version of the Hartree-Fock-Bogoliubov approximation leads to a variational problem for both the condensate and a two-body wave function describing the behavior of a pair of bosons in the Bose-Einstein condensate. The resulting coupled equations are free of unphysical divergences. Particular cases of this scheme that admit analytical estimations are considered and compared to the literature. In addition to the well-known cases of low-dimensional trapping, crossover regimes can be studied. The values of the kinetic, interaction, external, and release energies in low dimensions are also evaluated and contributions due to short-range correlations are found to be substantial

  5. A spreadsheet-coupled SOLGAS: A computerized thermodynamic equilibrium calculation tool. Revision 1

    Energy Technology Data Exchange (ETDEWEB)

    Trowbridge, L.D.; Leitnaker, J.M. [Oak Ridge K-25 Site, TN (United States). Technical Analysis and Operations Div.

    1995-07-01

    SOLGAS, an early computer program for calculating equilibrium in a chemical system, has been made more user-friendly, and several ``bells and whistles`` have been added. The necessity to include elemental species has been eliminated. The input of large numbers of starting conditions has been automated. A revised spreadsheet-based format for entering data, including non-ideal binary and ternary mixtures, simplifies and reduces chances for error. Calculational errors by SOLGAS are flagged, and several programming errors are corrected. Auxiliary programs are available to assemble and partially automate plotting of large amounts of data. Thermodynamic input data can be changed on line. The program can be operated with or without a co-processor. Copies of the program, suitable for the IBM-PC or compatibles with at least 384 bytes of low RAM, are available from the authors. This user manual contains appendices with examples of the use of SOLGAS. These range from elementary examples, such as, the relationships among water, ice, and water vapor, to more complex systems: phase diagram calculation of UF{sub 4} and UF{sub 6} system; burning UF{sub 4} in fluorine; thermodynamic calculation of the Cl-F-O-H system; equilibria calculations in the CCl{sub 4}--CH{sub 3}OH system; and limitations applicable to aqueous solutions. An appendix also contains the source code.

  6. Accurate Calculation of Magnetic Fields in the End Regions of Superconducting Accelerator Magnets using the BEM-FEM Coupling Method

    CERN Document Server

    Kurz, S

    1999-01-01

    In this paper a new technique for the accurate calculation of magnetic fields in the end regions of superconducting accelerator magnets is presented. This method couples Boundary Elements (BEM) which discretize the surface of the iron yoke and Finite Elements (FEM) for the modelling of the nonlinear interior of the yoke. The BEM-FEM method is therefore specially suited for the calculation of 3-dimensional effects in the magnets, as the coils and the air regions do not have to be represented in the finite-element mesh and discretization errors only influence the calculation of the magnetization (reduced field) of the yoke. The method has been recently implemented into the CERN-ROXIE program package for the design and optimization of the LHC magnets. The field shape and multipole errors in the two-in-one LHC dipoles with its coil ends sticking out of the common iron yoke is presented.

  7. 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.

  8. Piezoelectric coupling in a field-effect transistor with a nanohybrid channel of ZnO nanorods grown vertically on graphene.

    Science.gov (United States)

    Quang Dang, Vinh; Kim, Do-Il; Thai Duy, Le; Kim, Bo-Yeong; Hwang, Byeong-Ung; Jang, Mi; Shin, Kyung-Sik; Kim, Sang-Woo; Lee, Nae-Eung

    2014-12-21

    Piezoelectric coupling phenomena in a graphene field-effect transistor (GFET) with a nano-hybrid channel of chemical-vapor-deposited Gr (CVD Gr) and vertically aligned ZnO nanorods (NRs) under mechanical pressurization were investigated. Transfer characteristics of the hybrid channel GFET clearly indicated that the piezoelectric effect of ZnO NRs under static or dynamic pressure modulated the channel conductivity (σ) and caused a positive shift of 0.25% per kPa in the Dirac point. However, the GFET without ZnO NRs showed no change in either σ or the Dirac point. Analysis of the Dirac point shifts indicated transfer of electrons from the CVD Gr to ZnO NRs due to modulation of their interfacial barrier height under pressure. High responsiveness of the hybrid channel device with fast response and recovery times was evident in the time-dependent behavior at a small gate bias. In addition, the hybrid channel FET could be gated by mechanical pressurization only. Therefore, a piezoelectric-coupled hybrid channel GFET can be used as a pressure-sensing device with low power consumption and a fast response time. Hybridization of piezoelectric 1D nanomaterials with a 2D semiconducting channel in FETs enables a new design for future nanodevices.

  9. Calculation of coupling to slow and fast waves in the LHRF from phased waveguide arrays

    International Nuclear Information System (INIS)

    Pinsker, R.I.; Duvall, R.E.; Fortgang, C.M.; Colestock, P.L.

    1986-04-01

    A previously reported algorithm for solving the problem of coupling electromagnetic energy in the LHRF from a phased array of identical rectangular waveguides to a plane-stratified, magnetized cold plasma is numerically implemented. The resulting computer codes are sufficiently general to allow for an arbitrary number of waveguides with finite dimensions in both poloidal and toroidal directions, and are thus capable of computing coupling to both slow and fast waves in the plasma. Some of the details of the implementation and the extension of the algorithm to allow study of the Fourier spectrum of slow and fast waves launched by the array are discussed. Good agreement is found with previously reported, less general work for the slow wave launching case. The effect of phasing multirow arrays in the poloidal direction is studied, and an asymmetry between phasing 'up' and 'down' is found that persists in the case where the plasma adjacent to the array is uniform. A 4 x 3 array designed to launch fast waves of high phase velocity is studied. By using the optimal poloidal phasing, low reflection coefficients (absolute value of R 2 less than or equal to 20%) are found under some not unrealistic edge plasma conditions, but most of the input power is trapped in the outermost layer of the plasma. Implications of our results for fast wave current drive experiments are discussed

  10. The coupling algorithm between fuel pin and coolant channel in the European Accident Code EAC-2

    International Nuclear Information System (INIS)

    Goethem, G. van; Lassmann, K.

    1989-01-01

    In the field of fast breeder reactors the Commission of the European Communities (CEC) is conducting coordination and harmonisation activities as well as its own research at the CEC's Joint Research Centre (JRC). The development of the modular European Accident Code (EAC) is a typical example of concerted action between EC Member States performed under the leadership of the JRC. This computer code analyzes the initiation phase of low-probability whole-core accidents in LMFBRs with the aim of predicting the rapidity of sodium voiding, the mode of pin failure, the subsequent fuel redistribution and the associated energy release. This paper gives a short overview on the development of the EAC-2 code with emphasis on the coupling mechanism between the fuel behaviour module TRANSURANUS and the thermohydraulics modules which can be either CFEM or BLOW3A. These modules are also briefly described. In conclusion some numerical results of EAC-2 are given: they are recalculations of an unprotected LOF accident for the fictitious EUROPE fast breeder reactor which was earlier analysed in the frame of a comparative exercise performed in the early 80s and organised by the CEC. (orig.)

  11. Dispersive optical-model and coupled-channels descriptions of neutron scattering from 27Al and 59Co up to 80 MeV

    International Nuclear Information System (INIS)

    Nagadi, M.M.; Howell, C.R.; Tornow, W.; Weisel, G.J.; Al-Ohali, M.A.; Braun, R.T.; Setze, H.R.; Chen Zemin; Walter, R.L.; Delaroche, J.P.; Romain, P.

    2003-01-01

    Differential cross sections σ(θ) and analyzing powers A y (θ) have been measured for neutron scattering from 27 Al and 59 Co at 15 MeV at the Triangle Universities Nuclear Laboratory using standard time-of-flight techniques. In addition, σ(θ) was measured for 59 Co at 10, 12, 14, 17, and 19 MeV . Two large databases covering the energy range from 0.1 to 80 MeV were formed for these nuclei from this new data and previously published data, including that for the total cross section σ T . These sets of data were analyzed using spherical dispersive optical-model (DOM) potentials, as well as coupled-channels model (CCM) potentials. The 59 Co DOM gives good agreement with the σ(θ) data, except in the region of the first minimum. It also gives a reasonable description of our A y (θ) measurement. The 27 Al DOM gives good agreement with the data, except for σ(θ) at backward angles below 9.4 MeV and for σ T , for which there is up to 5% disagreement in the 10-50 MeV range. Compared to the DOM, the 59 Co CCM calculations give improved agreement with the σ(θ) data, especially at the first minimum. The σ T calculations agree with the data to within about 3% above 1.0 MeV . The three-level CCM calculations for 27 Al give excellent agreement with the entire database

  12. A sum rule calculation of the neutron electric dipole moment from a quark chromoelectric dipole coupling

    International Nuclear Information System (INIS)

    Kogan, I.I.; Wyler, D.

    1992-01-01

    The neutron electric dipole moment (NEDM) from a quark chromoelectric dipole moment is calculated using a QCD sumrule approach. We demonstrate that leading contributions to the NEDM come from induced condensates (quark and quark-gluon condensate magnetic susceptibilities) which are also determined. Other possible contributions to the NEDM such as a quark electric dipole moment or a triple gluon operator are briefly discussed. (orig.)

  13. Coupling between the differential and perturbation theory methods for calculating sensitivity coefficients in nuclear transmutation problems

    International Nuclear Information System (INIS)

    Rossi, Lubianka Ferrari Russo

    2014-01-01

    The main target of this study is to introduce a new method for calculating the coefficients of sensibility through the union of differential method and generalized perturbation theory, which are the two methods generally used in reactor physics to obtain such variables. These two methods, separated, have some issues turning the sensibility coefficients calculation slower or computationally exhaustive. However, putting them together, it is possible to repair these issues and build a new equation for the coefficient of sensibility. The method introduced in this study was applied in a PWR reactor, where it was performed the sensibility analysis for the production and 239 Pu conversion rate during 120 days (1 cycle) of burnup. The computational code used for both burnup and sensibility analysis, the CINEW, was developed in this study and all the results were compared with codes widely used in reactor physics, such as CINDER and SERPENT. The new mathematical method for calculating the sensibility coefficients and the code CINEW provide good numerical agility and also good efficiency and security, once the new method, when compared with traditional ones, provide satisfactory results, even when the other methods use different mathematical approaches. The burnup analysis, performed using the code CINEW, was compared with the code CINDER, showing an acceptable variation, though CINDER presents some computational issues due to the period it was built. The originality of this study is the application of such method in problems involving temporal dependence and, not least, the elaboration of the first national code for burnup and sensitivity analysis. (author)

  14. Calculation of an accident with delayed scram at NPP Greifswald using the coupled code DYN3D/ATHLET

    Energy Technology Data Exchange (ETDEWEB)

    Kliem, S

    1998-10-01

    Complex computer codes modeling the whole reactor system including 3D neutron kinetics in combination with advanced thermohydraulic plant models become more and more important for the safety assessment of nuclear reactors. Transients or experiments with both neutron kinetic and thermalhydraulic data are needed for the validation of such coupled codes like DYN3D/ATHLET. First of all measured results from nuclear power plant (NPP) transients should be used, because the experimental thermalhydraulic facilities do not offer the possibility to model space-dependent neutron kinetic effects and research reactors with reliably measured 3D neutron kinetic data do not allow to study thermalhydraulic feedback effects. In this paper, an accident with delayed scram which occurred in 1989 at the NPP Greifswald is analyzed. Calculations of this accident were carried out with the goal to validate the coupled code DYN3D/ATHLET. (orig.)

  15. Convergent-close-coupling calculations for excitation and ionization processes of electron-hydrogen collisions in Debye plasmas

    International Nuclear Information System (INIS)

    Zammit, Mark C.; Fursa, Dmitry V.; Bray, Igor

    2010-01-01

    Electron-hydrogen scattering in weakly coupled hot-dense plasmas has been investigated using the convergent-close-coupling method. The Yukawa-type Debye-Hueckel potential has been used to describe the plasma screening effects. The target structure, excitation dynamics, and ionization process change dramatically as the screening is increased. Excitation cross sections for the 1s→2s,2p,3s,3p,3d and 2s→2p,3s,3p,3d transitions and total and total ionization cross sections for the scattering from the 1s and 2s states are presented. Calculations cover the energy range from thresholds to high energies (250 eV) for various Debye lengths. We find that as the screening increases, the excitation and total cross sections decrease, while the total ionization cross sections increase.

  16. ATA and the electron phonon coupling constant in calculating TA of super conducting alloys [Paper No. : V-2

    International Nuclear Information System (INIS)

    Chatterjee, P.; Chatterjee, S.

    1978-01-01

    The theoretical formula of McMillan has been very successful in explaining the superconducting transition temperature. In this theory the electron-phonon coupling constant was very difficult to calculate from a purely theoretical stand point until Gyorffy and Gaspari gave a theoretical formulation from the multiple scattering point of view. This theory has been very successful in explaining Tsub(c) of many superconducting elements and compounds. For the disordered solid, such as substitution alloys, this theory fails because of the breakdown of the translational symmetry used in the multiple scattering theory of Gyorffy and Gaspari. This problem can however be solved if we average the Green's function in random phase approximation (ATA). In this work we have reformulated Gyorffy and Gaspari's expression of the electron phonon coupling constant in the random phase approximation. This theory has been utilised to alloys of Nb and Mo with different concentrations. The agreement between theory and experiment appears to be very good. (author)

  17. Coupled thermo-hydro-mechanical processes around a bentonite buffer embedded in Opalinus Clay - Comparison between measurements and calculations

    Energy Technology Data Exchange (ETDEWEB)

    Goebel, Ingeborg; Alheid, Hans-Joachim [BGR Hannover, Stilleweg 2, D-30655 Hannover (Germany); Jockwer, Norbert [Gesellschaft fuer Anlagen- und Reaktorsicherheit (GRS) mbH, Theodor-Heuss-Str. 4, 38122 Braunschweig (Germany); Mayor, Juan Carlos [ENRESA, Emilio Vargas 7, E-Madrid (Spain); Garcia-Sineriz, Jose Luis [AITEMIN, c/ Alenza, 1 - 28003 Madrid (Spain); Alonso, Eduardo; Munoz, Juan Jorge [International Center for Numerical Methods in Engineering, CIMNE, Edificio C-1, Campus Norte UPC, C/Gran Capitan, s/n, 08034 Barcelona (Spain); Weber, Hans Peter [NAGRA, Hardstrasse 73, CH-5430 Wettingen (Switzerland); Ploetze, Michael [ETHZ, Eidgenoessische Technische Hochschule Zuerich, ETH Zentrum, HG Raemistrasse 101, CH-8092 Zuerich (Switzerland); Klubertanz, Georg [COLENCO Power Engineering Ltd, CPE, Taefern Str. 26, 5405 Baden-Daettwil (Switzerland); Ammon, Christian [Rothpletz, Lienhard, Cie AG, Schifflaendestrasse 35, 5001 Aarau (Switzerland)

    2004-07-01

    The Heater Experiment at the Mont Terri Underground Laboratory consists of an engineered barrier system composed of compacted bentonite blocks around a heater. The bentonite barrier is embedded in Opalinus Clay. The aim of the project is improved understanding of thermo-hydro mechanically (THM) coupled processes. Calculations are performed by 2 Finite-Element programs, CODE-BRIGHT and MHERLIN, the former for the near-field modeling and the latter for the rock modeling. Numerical modeling is carried out during all phases of the project to give input for design tasks such as cooling and dismantling, and to finally produce verified models of the THM coupled engineered barrier system. Results of both programs are discussed in the light of the experimental findings. (authors)

  18. Calculation of an accident with delayed scram at NPP Greifswald using the coupled code DYN3D/ATHLET

    International Nuclear Information System (INIS)

    Kliem, S.

    1998-01-01

    Complex computer codes modeling the whole reactor system including 3D neutron kinetics in combination with advanced thermohydraulic plant models become more and more important for the safety assessment of nuclear reactors. Transients or experiments with both neutron kinetic and thermalhydraulic data are needed for the validation of such coupled codes like DYN3D/ATHLET. First of all measured results from nuclear power plant (NPP) transients should be used, because the experimental thermalhydraulic facilities do not offer the possibility to model space-dependent neutron kinetic effects and research reactors with reliably measured 3D neutron kinetic data do not allow to study thermalhydraulic feedback effects. In this paper, an accident with delayed scram which occurred in 1989 at the NPP Greifswald is analyzed. Calculations of this accident were carried out with the goal to validate the coupled code DYN3D/ATHLET. (orig.)

  19. Method for coupling two-dimensional to three-dimensional discrete ordinates calculations

    International Nuclear Information System (INIS)

    Thompson, J.L.; Emmett, M.B.; Rhoades, W.A.; Dodds, H.L. Jr.

    1985-01-01

    A three-dimensional (3-D) discrete ordinates transport code, TORT, has been developed at the Oak Ridge National Laboratory for radiation penetration studies. It is not feasible to solve some 3-D penetration problems with TORT, such as a building located a large distance from a point source, because (a) the discretized 3-D problem is simply too big to fit on the computer or (b) the computing time (and corresponding cost) is prohibitive. Fortunately, such problems can be solved with a hybrid approach by coupling a two-dimensional (2-D) description of the point source, which is assumed to be azimuthally symmetric, to a 3-D description of the building, the region of interest. The purpose of this paper is to describe this hybrid methodology along with its implementation and evaluation in the DOTTOR (Discrete Ordinates to Three-dimensional Oak Ridge Transport) code

  20. Coupled cluster calculations for static and dynamic polarizabilities of C60

    Science.gov (United States)

    Kowalski, Karol; Hammond, Jeff R.; de Jong, Wibe A.; Sadlej, Andrzej J.

    2008-12-01

    New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ =1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [R. Antoine et al., J. Chem. Phys.110, 9771 (1999); A. Ballard et al., J. Chem. Phys.113, 5732 (2000)]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.

  1. Monte Carlo calculations of the optical coupling between bismuth germanate crystals and photomultiplier tubes

    International Nuclear Information System (INIS)

    Derenzo, S.E.; Riles, J.K.

    1981-10-01

    The high density and atomic number of bismuth germanate (Bi 4 Ge 3 O 12 or BGO) make it a very useful detector for positron emission tomography. Modern tomograph designs use large numbers of small, closely-packed crystals for high spatial resolution and high sensitivity. However, the low light output, the high refractive index (n=2.15), and the need for accurate timing make it important to optimize the transfer of light to the photomultiplier tube (PMT). We describe the results of a Monte Carlo computer program developed to study the effect of crystal shape, reflector type, and the refractive index of the PMT window on coupling efficiency. The program simulates total internal, external, and Fresnel reflection as well as internal absorption and scattering by bubbles

  2. Calculating the anomalous supersymmetry breaking in super Yang-Mills theories with local coupling

    International Nuclear Information System (INIS)

    Kraus, E.

    2002-01-01

    Supersymmetric Yang-Mills theories with local gauge coupling have a new type of anomalous breaking, which appears as a breaking of supersymmetry in the Wess-Zumino gauge. The anomalous breaking generates the two-loop order of the gauge β function in terms of the one-loop β function and the anomaly coefficient. We determine the anomaly coefficient in the Wess-Zumino gauge by solving the relevant supersymmetry identities. For this purpose we use a background gauge and show that the anomaly coefficient is uniquely determined by convergent one-loop integrals. When evaluating the one-loop diagrams in the background gauge, it is seen that the anomaly coefficient is determined by the Feynman-gauge value of the one-loop vertex function to G μν G-tilde μν at vanishing momenta

  3. Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei

    International Nuclear Information System (INIS)

    Horoi, M.; Gour, J. R.; Wloch, M.; Lodriguito, M. D.; Brown, B. A.; Piecuch, P.

    2007-01-01

    We compare coupled-cluster (CC) and configuration-interaction (CI) results for 56 Ni obtained in the pf-shell basis, focusing on practical CC approximations that can be applied to systems with dozens or hundreds of correlated fermions. The weight of the reference state and the strength of correlation effects are controlled by the gap between the f 7/2 orbit and the f 5/2 , p 3/2 , p 1/2 orbits. Independent of the gap, the CC method with 1p-1h and 2p-2h clusters and a noniterative treatment of 3p-3h clusters is as accurate as the more demanding CI approach truncated at the 4p-4h level

  4. Hillslope-channel coupling in a steep Hawaiian catchment accelerates erosion rates over 100-fold

    Science.gov (United States)

    Stock, J. D.; Hanshaw, M. N.; Rosener, M.; Schmidt, K. M.; Brooks, B. A.; Tribble, G.; Jacobi, J.

    2009-12-01

    In tropical watersheds, hillslope changes are producing increasing amounts of fine sediment that can be quickly carried to reefs by channels. Suspended sediment concentrations off the reefs of Molokai, Hawaii, chronically exceed a toxic level of 10 mg/L, threatening reef ecosystems. We hypothesize that historic conversion of watersheds from soil creep to overland flow erosion increased both magnitude and frequency of sediment flooding adjacent reefs. We combined surficial and ecological mapping, hillslope and stream gages, and novel sensors to locate, quantify and model the generation of fine sediments polluting the Molokai reef. Ecological and geomorphic mapping from LiDAR and multi-spectral imagery located a subset of overland flow areas with vegetation cover below a threshold value preventing erosion. Here, feral goat grazing exposed cohesive volcanic soils whose low matrix hydraulic conductivities (1-20 mm/hour) promote Horton overland flow erosion. We instrumented steep, barren hillslopes with soil moisture sensors, overland flow meters, Parshall flumes, ISCO sediment samplers, and a rain gage and conducted repeat Tripod LiDAR and infiltration tests. To characterize soil resistance here and elsewhere to overland flow erosion, we deployed a Cohesive Strength Meter (CSM) to simulate the stresses of flowing water. At the 13.5 km 2 watershed mouth we used a USGS stream gage and ISCO sediment sampler to estimate total load. Over 2 years, storms triggered overland flow during rainfall intensities above 10-15 mm/hr. Overland flow meters indicate such flows can be up to 3 cm deep, with a tendency to deepen downslope. CSM tests indicate that these depths are insufficient to erode soils where vegetation is dense, but far above threshold values of 2-3 mm depth for bare soil erosion. Sediment ratings curves for both hillslope and downstream catchment gages show strong clock-wise hysteresis during the first intense storms in the Fall, becoming linear later in the rainy

  5. Ab initio calculations and experimental measurement of the deuterium quadrupole coupling constant in Na2PDO3

    International Nuclear Information System (INIS)

    Trudeau, J.D.; Schwartz, J.L.; Farrar, T.C.

    1991-01-01

    The deuterium quadrupole coupling constant, χ D , in the PDO 3 2- anion has been measured in solution by NMR spin-lattice (T 1 ) relaxation time measurements and it has been calculated via ab initio methods. The experimental value of 94.7 ± 0.5 kHz is in excellent agreement with the ab initio value of 95.0 kHz. The activation energy for the ion reorientation is 2.23 ± 0.01 kJ mol -1

  6. Dynamical instability, strong anharmonicity and electron-phonon coupling in KOs2O6: First-principles calculations

    Science.gov (United States)

    Wang, Wei; Sun, Jiafa; Li, Bin; He, Junqi

    2017-09-01

    First-principles pseudopotential calculations on phonon and electronic properties of β -pyrochlore superconductor KOs2O6 are performed. The imaginary soft-phonon modes with a special double-well potential for the lowest Eu(1) mode and the second lowest T1u(1) mode are reported, which indicates the dynamical instability in KOs2O6. However, the double wells are too small to induce a structural phase transformation in KOs2O6. The strong anharmonicity especially for K T2g(1) phonon mode is got, which is approved to be from the strong electron-phonon coupling that supports the superconductivity in KOs2O6.

  7. Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

    Science.gov (United States)

    Felker, Peter M.; Bačić, Zlatko

    2017-09-01

    We present methodology for variational calculation of the 6 n -dimensional translation-rotation (TR) eigenstates of assemblies of n H2O@C60 moieties coupled by dipole-dipole interactions. We show that the TR Hamiltonian matrix for any n can be constructed from dipole-dipole matrix elements computed for n = 2 . We present results for linear H2O@C60 assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the 111 rotational level of H2O. The lowest-energy 111 -derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.

  8. New approach to multishell calculations in multiple angular momentum coupling schemes

    International Nuclear Information System (INIS)

    Chen, J.; Novoselsky, A.; Vallieres, M.; Gilmore, R.

    1989-01-01

    The procedure developed recently to calculate single-shell wave functions and matrix elements for multiple angular momentum shell-model calculations is extended to the multishell case. This was based on a factorization procedure introduced by Jahn. As a consequence of the factorization, coefficients of fractional parentage between states of arbitrary symmetry must be constructed to build up single-shell N-particle states from single-shell N-1-particle states. Multishell N-particle states are built up recursively from multishell N-1-particle states by using outer-product isoscalar factors. Symmetrized multishell states in one angular momentum subspace are combined with states of conjugate symmetry in a second angular momentum subspace to construct fermion wave functions. This is done using inner-product isoscalar factors. The coefficients of fractional parentage, outer-product isoscalar factors, and inner-product isoscalar factors are computed recursively using a matrix diagonalization algorithm. Shell-model matrix elements are constructed from these factors by using a new sum over path overlaps method. This computational procedure involving factorization is substantially more efficient than computational procedures which do not exploit factorization

  9. Voltage-sensing domain mode shift is coupled to the activation gate by the N-terminal tail of hERG channels.

    Science.gov (United States)

    Tan, Peter S; Perry, Matthew D; Ng, Chai Ann; Vandenberg, Jamie I; Hill, Adam P

    2012-09-01

    Human ether-a-go-go-related gene (hERG) potassium channels exhibit unique gating kinetics characterized by unusually slow activation and deactivation. The N terminus of the channel, which contains an amphipathic helix and an unstructured tail, has been shown to be involved in regulation of this slow deactivation. However, the mechanism of how this occurs and the connection between voltage-sensing domain (VSD) return and closing of the gate are unclear. To examine this relationship, we have used voltage-clamp fluorometry to simultaneously measure VSD motion and gate closure in N-terminally truncated constructs. We report that mode shifting of the hERG VSD results in a corresponding shift in the voltage-dependent equilibrium of channel closing and that at negative potentials, coupling of the mode-shifted VSD to the gate defines the rate of channel closure. Deletion of the first 25 aa from the N terminus of hERG does not alter mode shifting of the VSD but uncouples the shift from closure of the cytoplasmic gate. Based on these observations, we propose the N-terminal tail as an adaptor that couples voltage sensor return to gate closure to define slow deactivation gating in hERG channels. Furthermore, because the mode shift occurs on a time scale relevant to the cardiac action potential, we suggest a physiological role for this phenomenon in maximizing current flow through hERG channels during repolarization.

  10. Calculation of Coupled Vibroacoustics Response Estimates from a Library of Available Uncoupled Transfer Function Sets

    Science.gov (United States)

    Smith, Andrew; LaVerde, Bruce; Hunt, Ron; Fulcher, Clay; Towner, Robert; McDonald, Emmett

    2012-01-01

    The design and theoretical basis of a new database tool that quickly generates vibroacoustic response estimates using a library of transfer functions (TFs) is discussed. During the early stages of a launch vehicle development program, these response estimates can be used to provide vibration environment specification to hardware vendors. The tool accesses TFs from a database, combines the TFs, and multiplies these by input excitations to estimate vibration responses. The database is populated with two sets of uncoupled TFs; the first set representing vibration response of a bare panel, designated as H(sup s), and the second set representing the response of the free-free component equipment by itself, designated as H(sup c). For a particular configuration undergoing analysis, the appropriate H(sup s) and H(sup c) are selected and coupled to generate an integrated TF, designated as H(sup s +c). This integrated TF is then used with the appropriate input excitations to estimate vibration responses. This simple yet powerful tool enables a user to estimate vibration responses without directly using finite element models, so long as suitable H(sup s) and H(sup c) sets are defined in the database libraries. The paper discusses the preparation of the database tool and provides the assumptions and methodologies necessary to combine H(sup s) and H(sup c) sets into an integrated H(sup s + c). An experimental validation of the approach is also presented.

  11. Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

    Science.gov (United States)

    Faraji, Shirin; Matsika, Spiridoula; Krylov, Anna I.

    2018-01-01

    We report an implementation of non-adiabatic coupling (NAC) forces within the equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) framework via the summed-state approach. Using illustrative examples, we compare NAC forces computed with EOM-CCSD and multi-reference (MR) wave functions (for selected cases, we also consider configuration interaction singles). In addition to the magnitude of the NAC vectors, we analyze their direction, which is important for the calculations of the rate of non-adiabatic transitions. Our benchmark set comprises three doublet radical-cations (hexatriene, cyclohexadiene, and uracil), neutral uracil, and sodium-doped ammonia clusters. When the characters of the states agree among different methods, we observe good agreement between the respective NAC vectors, both in the Franck-Condon region and away. In the cases of large discrepancies between the methods, the disagreement can be attributed to the difference in the states' character, which, in some cases, is very sensitive to electron correlation, both within single-reference and multi-reference frameworks. The numeric results confirm that the accuracy of NAC vectors depends critically on the quality of the underlying wave functions. Within their domain of applicability, EOM-CC methods provide a viable alternative to MR approaches.

  12. Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework

    International Nuclear Information System (INIS)

    Repisky, Michal; Komorovsky, Stanislav; Malkina, Olga L.; Malkin, Vladimir G.

    2009-01-01

    The relativistic four-component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB), applied recently for calculations of NMR shielding, was extended for calculations of NMR indirect nuclear spin-spin coupling constants. The unperturbed equations are solved with the use of a restricted kinetically balanced basis set for the small component while to solve the second-order coupled perturbed DKS equations a restricted magnetically balanced basis set for the small component was applied. Benchmark relativistic calculations have been carried out for the X-H and H-H spin-spin coupling constants in the XH 4 series (X = C, Si, Ge, Sn and Pb). The method provides an attractive alternative to existing approximate two-component methods with transformed Hamiltonians for relativistic calculations of spin-spin coupling constants of heavy-atom systems. In particular, no picture-change effects arise in our method for property calculations

  13. A simplified spherical harmonic method for coupled electron-photon transport calculations

    International Nuclear Information System (INIS)

    Josef, J.A.

    1996-12-01

    In this thesis we have developed a simplified spherical harmonic method (SP N method) and associated efficient solution techniques for 2-D multigroup electron-photon transport calculations. The SP N method has never before been applied to charged-particle transport. We have performed a first time Fourier analysis of the source iteration scheme and the P 1 diffusion synthetic acceleration (DSA) scheme applied to the 2-D SP N equations. Our theoretical analyses indicate that the source iteration and P 1 DSA schemes are as effective for the 2-D SP N equations as for the 1-D S N equations. Previous analyses have indicated that the P 1 DSA scheme is unstable (with sufficiently forward-peaked scattering and sufficiently small absorption) for the 2-D S N equations, yet is very effective for the 1-D S N equations. In addition, we have applied an angular multigrid acceleration scheme, and computationally demonstrated that it performs as well for the 2-D SP N equations as for the 1-D S N equations. It has previously been shown for 1-D S N calculations that this scheme is much more effective than the DSA scheme when scattering is highly forward-peaked. We have investigated the applicability of the SP N approximation to two different physical classes of problems: satellite electronics shielding from geomagnetically trapped electrons, and electron beam problems. In the space shielding study, the SP N method produced solutions that are accurate within 10% of the benchmark Monte Carlo solutions, and often orders of magnitude faster than Monte Carlo. We have successfully modeled quasi-void problems and have obtained excellent agreement with Monte Carlo. We have observed that the SP N method appears to be too diffusive an approximation for beam problems. This result, however, is in agreement with theoretical expectations

  14. Coupling of unidimensional neutron kinetics to thermal hydraulics in parallel channels; Acoplamiento de cinetica neutronica unidimensional a canales termohidraulicos en paralelo

    Energy Technology Data Exchange (ETDEWEB)

    Cecenas F, M.; Campos G, R.M. [IIE, Av. Reforma 113, Col. Palmira, Cuernavaca, Morelos (Mexico)]. e-mail: mcf@iie.org.mx

    2003-07-01

    In this work the dynamic behavior of a consistent system in fifteen channels in parallel that represent the reactor core of a BWR type, coupled of a kinetic neutronic model in one dimension is studied by means of time series. The arrangement of channels is obtained collapsing the assemblies that it consists the core to an arrangement of channels prepared in straight lines, and it is coupled to the unidimensional solution of the neutron diffusion equation. This solution represents the radial power distribution, and initially the static solution is obtained to verify that the one modeling core is critic. The coupled set nuclear-thermal hydraulics it is solved numerically by means of a net of CPUs working in the outline teacher-slave by means of Parallel Virtual Machine (PVM), subject to the restriction that the pressure drop is equal for each channel, which is executed iterating on the refrigerant distribution. The channels are dimensioned according to the one Stability Benchmark of the Ringhals swedish plant, organized by the Nuclear Energy Agency in 1994. From the information of this benchmark it is obtained the axial power profile for each channel, which is assumed as invariant in the time. To obtain the time series, the system gets excited with white noise (sequence that statistically obeys to a normal distribution with zero media), so that the power generated in each channel it possesses the same ones characteristics of a typical signal obtained by means of the acquisition of those signals of neutron flux in a BWR reactor. (Author)

  15. Ab initio calculation on the low-lying excited states of Si2+ cation including spin–orbit coupling

    International Nuclear Information System (INIS)

    Liu, Yanlei; Zhai, Hongsheng; Zhang, Xiaomei; Liu, Yufang

    2013-01-01

    Highlights: • 24 Λ–S states are correlated to the dissociation limit of Si( 3 P g ) + Si + ( 2 P u ) are first reported. • The dissociation energies of the calculated electronic states are predicted in our work. • It is first time that the entire 54 Ω states generated from the 24 Λ–S states have been studied. • PECs of Λ–S and Ω states are depicted with the aid of avoided crossing rule between the same symmetry. - Abstract: Ab initio all-electron relativistic calculations of the low-lying excited states of Si 2 + have been performed at MRCI+Q/AVQZ level. The calculated electronic states, including 12 doublet and 12 quartet Λ–S states, are correlated to the dissociation limit of Si( 3 P g ) + Si + ( 2 P u ). Spin–orbit interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian, which causes the entire 24 Λ–S states to split into 54 Ω states. This is the first time that spin–orbit coupling (SOC) calculation has been performed on Si 2 + . The obtained potential energy curves (PECs) of Λ–S and Ω states are respectively depicted with the aid of the avoided crossing rule between the same symmetry. The spectroscopic constants of the bound Λ–S and Ω states are determined, and excellent agreements with the latest theoretical results are achieved

  16. The FLUKA Monte Carlo code coupled with the local effect model for biological calculations in carbon ion therapy

    CERN Document Server

    Mairani, A; Kraemer, M; Sommerer, F; Parodi, K; Scholz, M; Cerutti, F; Ferrari, A; Fasso, A

    2010-01-01

    Clinical Monte Carlo (MC) calculations for carbon ion therapy have to provide absorbed and RBE-weighted dose. The latter is defined as the product of the dose and the relative biological effectiveness (RBE). At the GSI Helmholtzzentrum fur Schwerionenforschung as well as at the Heidelberg Ion Therapy Center (HIT), the RBE values are calculated according to the local effect model (LEM). In this paper, we describe the approach followed for coupling the FLUKA MC code with the LEM and its application to dose and RBE-weighted dose calculations for a superimposition of two opposed C-12 ion fields as applied in therapeutic irradiations. The obtained results are compared with the available experimental data of CHO (Chinese hamster ovary) cell survival and the outcomes of the GSI analytical treatment planning code TRiP98. Some discrepancies have been observed between the analytical and MC calculations of absorbed physical dose profiles, which can be explained by the differences between the laterally integrated depth-d...

  17. Dynamical coupling of plasmons and molecular excitations by hybrid quantum/classical calculations: time-domain approach

    International Nuclear Information System (INIS)

    Sakko, Arto; Rossi, Tuomas P; Nieminen, Risto M

    2014-01-01

    The presence of plasmonic material influences the optical properties of nearby molecules in untrivial ways due to the dynamical plasmon-molecule coupling. We combine quantum and classical calculation schemes to study this phenomenon in a hybrid system that consists of a Na 2 molecule located in the gap between two Au/Ag nanoparticles. The molecule is treated quantum-mechanically with time-dependent density-functional theory, and the nanoparticles with quasistatic classical electrodynamics. The nanoparticle dimer has a plasmon resonance in the visible part of the electromagnetic spectrum, and the Na 2 molecule has an electron-hole excitation in the same energy range. Due to the dynamical interaction of the two subsystems the plasmon and the molecular excitations couple, creating a hybridized molecular-plasmon excited state. This state has unique properties that yield e.g. enhanced photoabsorption compared to the freestanding Na 2 molecule. The computational approach used enables decoupling of the mutual plasmon-molecule interaction, and our analysis verifies that it is not legitimate to neglect the backcoupling effect when describing the dynamical interaction between plasmonic material and nearby molecules. Time-resolved analysis shows nearly instantaneous formation of the coupled state, and provides an intuitive picture of the underlying physics. (paper)

  18. The FLUKA Monte Carlo code coupled with the local effect model for biological calculations in carbon ion therapy

    Energy Technology Data Exchange (ETDEWEB)

    Mairani, A [University of Pavia, Department of Nuclear and Theoretical Physics, and INFN, via Bassi 6, 27100 Pavia (Italy); Brons, S; Parodi, K [Heidelberg Ion Beam Therapy Center and Department of Radiation Oncology, Im Neuenheimer Feld 450, 69120 Heidelberg (Germany); Cerutti, F; Ferrari, A; Sommerer, F [CERN, 1211 Geneva 23 (Switzerland); Fasso, A [SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); Kraemer, M; Scholz, M, E-mail: Andrea.Mairani@mi.infn.i [GSI Biophysik, Planck-Str. 1, D-64291 Darmstadt (Germany)

    2010-08-07

    Clinical Monte Carlo (MC) calculations for carbon ion therapy have to provide absorbed and RBE-weighted dose. The latter is defined as the product of the dose and the relative biological effectiveness (RBE). At the GSI Helmholtzzentrum fuer Schwerionenforschung as well as at the Heidelberg Ion Therapy Center (HIT), the RBE values are calculated according to the local effect model (LEM). In this paper, we describe the approach followed for coupling the FLUKA MC code with the LEM and its application to dose and RBE-weighted dose calculations for a superimposition of two opposed {sup 12}C ion fields as applied in therapeutic irradiations. The obtained results are compared with the available experimental data of CHO (Chinese hamster ovary) cell survival and the outcomes of the GSI analytical treatment planning code TRiP98. Some discrepancies have been observed between the analytical and MC calculations of absorbed physical dose profiles, which can be explained by the differences between the laterally integrated depth-dose distributions in water used as input basic data in TRiP98 and the FLUKA recalculated ones. On the other hand, taking into account the differences in the physical beam modeling, the FLUKA-based biological calculations of the CHO cell survival profiles are found in good agreement with the experimental data as well with the TRiP98 predictions. The developed approach that combines the MC transport/interaction capability with the same biological model as in the treatment planning system (TPS) will be used at HIT to support validation/improvement of both dose and RBE-weighted dose calculations performed by the analytical TPS.

  19. Development of neutronic models for the thermal hydraulics coupling of the MSFR and the calculation of effective kinetic parameters

    International Nuclear Information System (INIS)

    Laureau, Axel

    2015-01-01

    In this PhD thesis, we describe the development of innovative neutronic models for their coupling with thermal hydraulics such that they combine precision and reasonable computational times. One of the main cases where this method is applied is the Molten Salt Fast Reactor (MSFR) whose combines a fast neutron spectrum with a thorium cycle. In this fourth generation reactor, the motion of the delayed neutron precursors and the associated phenomena have to be taken into account due to the liquid fuel circulation. The starting point for these developments was the preliminary design of this type of system where a dedicated multi-physical representation was needed to study the reactor performance in steady and transient conditions. As a first step, a stationary coupling was developed. A neutronic model based on a stochastic approach was associated to a CFD (Computational Fluid Dynamics) code to solve the Navier Stokes equations for turbulent flows and the transport of the delayed neutron precursors. The impact of this precursor motion is taken into account by reconstructing the prompt shower that they generate. This approach, called by shower, views the critical reactor as a prompt subcritical reactor that amplifies a source of delayed neutrons. A second step consisted in developing a neutronic model based on a time dependent version of the fission matrices (Transient Fission Matrix or TFM) so as to enable reactor transient studies. With the TFM model, an initial computation of the matrices with a stochastic code (MCNP, SERPENT) allows the characterization of the global spatial and time dependent neutronic response of the reactor with a precision close to that of a Monte Carlo calculation. The information thus obtained is then used to calculate transients, while retaining the advantage of reduced computational time. The TFM model, which can be used for various system concepts, also allows the evaluation of effective kinetic parameters such as the effective fraction of

  20. Calculations on thirteen Λ–S states of PO radical: Electronic structure, spectroscopy and spin–orbit coupling

    International Nuclear Information System (INIS)

    Liu, Hui; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2013-01-01

    This paper presents the potential energy curves (PECs) of X 2 Π, B 2 Σ + , B′ 2 Π, C 2 Σ − , C′ 2 Δ, 3 2 Π, a 4 Π, b 4 Σ − , 1 4 Δ, 2 4 Δ, 1 4 Σ + , 1 6 Σ + and 1 6 Π Λ–S states and the PECs of 16 Ω states generated from the eight bound Λ–S states of PO radical. All the PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with the Davidson modification. The spin–orbit coupling is included by the state interaction approach with the Breit–Pauli Hamiltonian. The convergent behavior is observed and discussed with respect to the correlation-consistent basis set and level of theory. The effect on the energy splitting by core-electron correlations is studied. To improve the quality of PECs, core-valence correlation corrections are included by a cc-pCVTZ basis set. Scalar relativistic correction calculations are made by the third-order Douglas–Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. All the PECs are extrapolated to the complete basis set limit. With these PECs, the spectroscopic parameters of 10 Λ–S and 16 Ω bound states are evaluated. The vibrational manifolds of the first 16 vibrational states are evaluated for each Λ–S and Ω state of non-rotation radical. With the PECs obtained by the MRCI+Q/CV+DK+56+SO calculations, the SO coupling splitting energy of X 2 Π Λ–S state is determined as 225.18 cm −1 , which agrees well with the measurements of 224.17 cm −1 . Moreover, other spectroscopic parameters and molecular constants calculated here are also in excellent agreement with the available measurements. It shows that the spectroscopic parameters and molecular constants reported here can be expected to be reliable predicted ones. -- Highlights: ► Convergent behavior is observed with respect to the basis set and level of theory. ► Effect on the PECs by core-valence correlation and relativistic corrections is included. ► PECs are extrapolated

  1. Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kubas, Adam; Blumberger, Jochen, E-mail: j.blumberger@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Hoffmann, Felix [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstr. 150, 44801 Bochum (Germany); Heck, Alexander; Elstner, Marcus [Institute of Physical Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Oberhofer, Harald [Department of Chemistry, Technical University of Munich, Lichtenbergstr. 4, 85747 Garching (Germany)

    2014-03-14

    We introduce a database (HAB11) of electronic coupling matrix elements (H{sub ab}) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute H{sub ab} values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.

  2. Couplings

    Science.gov (United States)

    Stošić, Dušan; Auroux, Aline

    Basic principles of calorimetry coupled with other techniques are introduced. These methods are used in heterogeneous catalysis for characterization of acidic, basic and red-ox properties of solid catalysts. Estimation of these features is achieved by monitoring the interaction of various probe molecules with the surface of such materials. Overview of gas phase, as well as liquid phase techniques is given. Special attention is devoted to coupled calorimetry-volumetry method. Furthermore, the influence of different experimental parameters on the results of these techniques is discussed, since it is known that they can significantly influence the evaluation of catalytic properties of investigated materials.

  3. Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

    Science.gov (United States)

    Madsen, Niels Kristian; Godtliebsen, Ian H.; Losilla, Sergio A.; Christiansen, Ove

    2018-01-01

    A new implementation of vibrational coupled-cluster (VCC) theory is presented, where all amplitude tensors are represented in the canonical polyadic (CP) format. The CP-VCC algorithm solves the non-linear VCC equations without ever constructing the amplitudes or error vectors in full dimension but still formally includes the full parameter space of the VCC[n] model in question resulting in the same vibrational energies as the conventional method. In a previous publication, we have described the non-linear-equation solver for CP-VCC calculations. In this work, we discuss the general algorithm for evaluating VCC error vectors in CP format including the rank-reduction methods used during the summation of the many terms in the VCC amplitude equations. Benchmark calculations for studying the computational scaling and memory usage of the CP-VCC algorithm are performed on a set of molecules including thiadiazole and an array of polycyclic aromatic hydrocarbons. The results show that the reduced scaling and memory requirements of the CP-VCC algorithm allows for performing high-order VCC calculations on systems with up to 66 vibrational modes (anthracene), which indeed are not possible using the conventional VCC method. This paves the way for obtaining highly accurate vibrational spectra and properties of larger molecules.

  4. On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants

    DEFF Research Database (Denmark)

    Faber, Rasmus; Sauer, Stephan P. A.

    2018-01-01

    The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms and nine contain double or triple bonds. Results obtained...

  5. Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

    DEFF Research Database (Denmark)

    Enevoldsen, Thomas; Oddershede, Jens; Sauer, Stephan P. A.

    1998-01-01

    We present correlated calculations of the indirect nuclear spin-spin coupling constants of HD, HF, H2O, CH4, C2H2, BH, AlH, CO and N2 at the level of the second-order polarization propagator approximation (SOPPA) and the second-order polarization propagator approximation with coupled-cluster sing...

  6. Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Hanshi; Bhaskaran-Nair, Kiran; Apra, Edoardo; Govind, Niranjan; Kowalski, Karol

    2014-10-02

    In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving single and doubles excitations.

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

    Science.gov (United States)

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

    2011-11-14

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

  8. Thermal radiation transfer calculations in combustion fields using the SLW model coupled with a modified reference approach

    Science.gov (United States)

    Darbandi, Masoud; Abrar, Bagher

    2018-01-01

    The spectral-line weighted-sum-of-gray-gases (SLW) model is considered as a modern global model, which can be used in predicting the thermal radiation heat transfer within the combustion fields. The past SLW model users have mostly employed the reference approach to calculate the local values of gray gases' absorption coefficient. This classical reference approach assumes that the absorption spectra of gases at different thermodynamic conditions are scalable with the absorption spectrum of gas at a reference thermodynamic state in the domain. However, this assumption cannot be reasonable in combustion fields, where the gas temperature is very different from the reference temperature. Consequently, the results of SLW model incorporated with the classical reference approach, say the classical SLW method, are highly sensitive to the reference temperature magnitude in non-isothermal combustion fields. To lessen this sensitivity, the current work combines the SLW model with a modified reference approach, which is a particular one among the eight possible reference approach forms reported recently by Solovjov, et al. [DOI: 10.1016/j.jqsrt.2017.01.034, 2017]. The combination is called "modified SLW method". This work shows that the modified reference approach can provide more accurate total emissivity calculation than the classical reference approach if it is coupled with the SLW method. This would be particularly helpful for more accurate calculation of radiation transfer in highly non-isothermal combustion fields. To approve this, we use both the classical and modified SLW methods and calculate the radiation transfer in such fields. It is shown that the modified SLW method can almost eliminate the sensitivity of achieved results to the chosen reference temperature in treating highly non-isothermal combustion fields.

  9. Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: a RT-TDDFT/FDTD Approach

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Hanning; McMahon, J. M.; Ratner, Mark A.; Schatz, George C.

    2010-09-02

    A new multiscale computational methodology was developed to effectively incorporate the scattered electric field of a plasmonic nanoparticle into a quantum mechanical (QM) optical property calculation for a nearby dye molecule. For a given location of the dye molecule with respect to the nanoparticle, a frequency-dependent scattering response function was first determined by the classical electrodynamics (ED) finite-difference time-domain (FDTD) approach. Subsequently, the time-dependent scattered electric field at the dye molecule was calculated using the FDTD scattering response function through a multidimensional Fourier transform to reflect the effect of polarization of the nanoparticle on the local field at the molecule. Finally, a real-time time-dependent density function theory (RT-TDDFT) approach was employed to obtain a desired optical property (such as absorption cross section) of the dye molecule in the presence of the nanoparticle’s scattered electric field. Our hybrid QM/ED methodology was demonstrated by investigating the absorption spectrum of the N3 dye molecule and the Raman spectrum of pyridine, both of which were shown to be significantly enhanced by a 20 nm diameter silver sphere. In contrast to traditional quantum mechanical optical calculations in which the field at the molecule is entirely determined by intensity and polarization direction of the incident light, in this work we show that the light propagation direction as well as polarization and intensity are important to nanoparticle-bound dye molecule response. At no additional computation cost compared to conventional ED and QM calculations, this method provides a reliable way to couple the response of the dye molecule’s individual electrons to the collective dielectric response of the nanoparticle.

  10. Valley detection using a graphene gradual pn junction with spin–orbit coupling: An analytical conductance calculation

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Mou, E-mail: yang.mou@hotmail.com [Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China); Wang, Rui-Qiang [Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics and Telecommunication Engineering, South China Normal University, Guangzhou 510006 (China); Bai, Yan-Kui [College of Physical Science and Information Engineering and Hebei Advance Thin Films Laboratory, Hebei Normal University, Shijiazhuang, Hebei 050024 (China)

    2015-09-04

    Graphene pn junction is the brick to build up variety of graphene nano-structures. The analytical formula of the conductance of graphene gradual pn junctions in the whole bipolar region has been absent up to now. In this paper, we analytically calculated that pn conductance with the spin–orbit coupling and stagger potential taken into account. Our analytical expression indicates that the energy gap causes the conductance to drop a constant value with respect to that without gap in a certain parameter region, and manifests that the curve of the conductance versus the stagger potential consists of two Gaussian peaks – one valley contributes one peak. The latter feature allows one to detect the valley polarization without using double-interface resonant devices. - Highlights: • Analytical conductance formula of the gradual graphene pn junction with spin–orbit coupling in the whole bipolar region. • Exploring the valley-dependent transport of gradual graphene pn junctions analytically. • Conductance peak without resonance.

  11. Effects of electric field and Coriolis force on electrohydrodynamic stability of poorly conducting couple stress parallel fluid flow in a channel

    International Nuclear Information System (INIS)

    Shankar, B.M.; Rudraiah, N.

    2013-01-01

    The linear stability of electrohydrodynamic poorly conducting couple stress viscous parallel fluid flow in a channel is studied in the presence of a non-uniform transverse electric field and Coriolis force using energy method and supplemented with Galerkin Technique. The sufficient condition for stability is obtained for sufficiently small values of the Reynolds number, R e . From this condition we show that strengthening or weakening of the stability criterion is dictated by the values of the strength of electric field, the coefficient of couple stress fluid and independent of Taylor number. In particular, it is shown that the interaction of electric field with couple stress is more effective in stabilizing the poorly conducting couple stress fluid compared to that in an ordinary Newtonian viscous fluid. (author)

  12. Coupled-channel analysis of nucleon scattering from sup40Ca up to 80 MeV

    International Nuclear Information System (INIS)

    Honore, G.M.; Tornow, W.; Howell, C.R.; Pedroni, R.S.; Byrd, R.C.; Walter, R.L.; Delaroche, J.P.

    1986-01-01

    Differential cross sections sigma(theta) and analyzing powers A/sub y/(theta) for neutron scattering to the ground and first 3 - excited state of 40 Ca have been measured in the energy range from 11 to 17 MeV. Elastic and inelastic scattering measurements have been obtained for A/sub y/(theta) at energies of 11.0, 13.9, and 16.9 MeV, the inelastic scattering data representing the first (n,n') measurements of A/sub y/(theta) for this nucleus. Differential cross sections for (n,n) and (n,n') have been obtained at 13.9 and 16.9 MeV. Both the sigma(theta) and A/sub y/(theta) data at 13.9 MeV have been compared with previous measurements at this energy and the agreement is good, typically within less than 3%. These results have been combined with other sigma(theta) and A/sub y/(theta) data and total cross section sigma/sub T/ measurements to form a large set of scattering and reaction data for incident energies up to 80 MeV. This data set, along with sigma(theta) and A/sub y/(theta) measurements available for proton scattering in this energy range, has been described in the framework of the coupled-channel formalism. This highly constrained analysis has led to a precise determination of geometries, energy dependencies, and deformation parameters

  13. KENOREST - A new coupled code system based on KENO and OREST for criticality and burnup inventory calculations

    International Nuclear Information System (INIS)

    Hesse, U.; Gmal, B.; Voggenberger, Th.; Baleanu, M.; Langenbuch, S.

    2001-01-01

    The program system KENOREST version 1998 will be presented, which is a useful tool for burnup and reactivity calculations for LWR fuel. The three-dimensional Monte Carlo code KENO-V.a is coupled with the one-dimensional GRS burnup program system OREST-98. The objective is to achieve a better modelling of plutonium and actinide build-up or burnout for advanced heterogeneous fuel assembly designs. Further objectives are directed to reliable calculations of the pin power distributions and of reactor safety parameters including axial and radial rod temperatures for fuel assemblies of modern design. The stand-alone-code KENO-V.a version is used without any changes in the program source. The OREST-98 system was developed to handle multirod problems and additional burnup dependent moderator conditions which can be applied to stretch-out simulations in the reactor. A new interface module RESPEFF between KENO and OREST transforms the 2-d or 3-d KENO flux results to the one-dimensional lattice code OREST in a fully automated manner to maintain reaction rate balance between the codes. First results for assembly multiplication factors, isotope inventories are compared with OECD results. (author)

  14. An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

    Energy Technology Data Exchange (ETDEWEB)

    Pavanello, Michele [Department of Chemistry, Rutgers University, Newark, New Jersey 07102-1811 (United States); Van Voorhis, Troy [Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307 (United States); Visscher, Lucas [Amsterdam Center for Multiscale Modeling, VU University, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Neugebauer, Johannes [Theoretische Organische Chemie, Organisch-Chemisches Institut der Westfaelischen Wilhelms-Universitaet Muenster, Corrensstrasse 40, 48149 Muenster (Germany)

    2013-02-07

    Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

  15. ψ(3S) and Υ(5S) Originating in Heavy Meson Molecules: A Coupled Channel Analysis Based on an Effective Vector Quark–Quark Interaction

    International Nuclear Information System (INIS)

    Matsuda, Y.; Sakai, M.; Hirano, M.

    2013-01-01

    In our previous coupled channel analysis based on the Cornell effective quark–quark interaction, it was indicated that the ψ(3S) solution corresponding to ψ(4040) originates from a D ∗ D¯ ∗ channel state. In this article, we report on a simultaneous analysis of the ψ - and Υ-family states. The most conspicuous outcome is a finding that the Υ(5S) solution corresponding to Υ(10860) originates from a B ∗ B¯ ∗ channel state, very much like ψ(3S). Some other characteristics of the result, including the induced very large S–D mixing and relation of some of the solutions with newly observed heavy quarkonia-like states are discussed. (author)

  16. Physics and numerical methods of OPTMAN. A coupled-channels method based on soft-rotator model for a description of collective nuclear structure and excitations

    International Nuclear Information System (INIS)

    Soukhovitskii, Efrem Sh.; Morogovskii, Gennadij B.; Chiba, Satoshi; Iwamoto, Osamu; Fukahori, Tokio

    2004-03-01

    This report gives a detailed description of the theory and computational algorithms of modernized coupled-channels optical model code OPTMAN based on the soft-rotator model for the collective nuclear structure and excitations. This work was performed under the Project Agreement B-521 with the International Science and Technology Center (Moscow), financing party of which is Japan. As a result of this work, the computational method of OPTMAN was totally updated, and an user-friendly interface was attached. (author)

  17. Search for anomalous Wtb couplings and top FCNC in t-channel single-top-quark events in the CMS experiment

    CERN Document Server

    Tsirova, Natalia

    2015-01-01

    Single-top-quark events in the t-channel are used to probe Wtb anomalous couplings and to search for top-quark Flavor-Changing Neutral Current (FCNC) interactions in proton-proton collisions with the CMS experiment. A Bayesian neural network is used to discriminate between signal and backgrounds. The observed event yields are consistent with SM prediction, and exclusion limits at 95\\% C.L. are determined.

  18. Lecture 1. Monte Carlo basics. Lecture 2. Adjoint Monte Carlo. Lecture 3. Coupled Forward-Adjoint calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hoogenboom, J.E. [Delft University of Technology, Interfaculty Reactor Institute, Delft (Netherlands)

    2000-07-01

    The Monte Carlo method is a statistical method to solve mathematical and physical problems using random numbers. The principle of the methods will be demonstrated for a simple mathematical problem and for neutron transport. Various types of estimators will be discussed, as well as generally applied variance reduction methods like splitting, Russian roulette and importance biasing. The theoretical formulation for solving eigenvalue problems for multiplying systems will be shown. Some reflections will be given about the applicability of the Monte Carlo method, its limitations and its future prospects for reactor physics calculations. Adjoint Monte Carlo is a Monte Carlo game to solve the adjoint neutron (or photon) transport equation. The adjoint transport equation can be interpreted in terms of simulating histories of artificial particles, which show properties of neutrons that move backwards in history. These particles will start their history at the detector from which the response must be estimated and give a contribution to the estimated quantity when they hit or pass through the neutron source. Application to multigroup transport formulation will be demonstrated Possible implementation for the continuous energy case will be outlined. The inherent advantages and disadvantages of the method will be discussed. The Midway Monte Carlo method will be presented for calculating a detector response due to a (neutron or photon) source. A derivation will be given of the basic formula for the Midway Monte Carlo method The black absorber technique, allowing for a cutoff of particle histories when reaching the midway surface in one of the calculations will be derived. An extension of the theory to coupled neutron-photon problems is given. The method will be demonstrated for an oil well logging problem, comprising a neutron source in a borehole and photon detectors to register the photons generated by inelastic neutron scattering. (author)

  19. Lecture 1. Monte Carlo basics. Lecture 2. Adjoint Monte Carlo. Lecture 3. Coupled Forward-Adjoint calculations

    International Nuclear Information System (INIS)

    Hoogenboom, J.E.

    2000-01-01

    The Monte Carlo method is a statistical method to solve mathematical and physical problems using random numbers. The principle of the methods will be demonstrated for a simple mathematical problem and for neutron transport. Various types of estimators will be discussed, as well as generally applied variance reduction methods like splitting, Russian roulette and importance biasing. The theoretical formulation for solving eigenvalue problems for multiplying systems will be shown. Some reflections will be given about the applicability of the Monte Carlo method, its limitations and its future prospects for reactor physics calculations. Adjoint Monte Carlo is a Monte Carlo game to solve the adjoint neutron (or photon) transport equation. The adjoint transport equation can be interpreted in terms of simulating histories of artificial particles, which show properties of neutrons that move backwards in history. These particles will start their history at the detector from which the response must be estimated and give a contribution to the estimated quantity when they hit or pass through the neutron source. Application to multigroup transport formulation will be demonstrated Possible implementation for the continuous energy case will be outlined. The inherent advantages and disadvantages of the method will be discussed. The Midway Monte Carlo method will be presented for calculating a detector response due to a (neutron or photon) source. A derivation will be given of the basic formula for the Midway Monte Carlo method The black absorber technique, allowing for a cutoff of particle histories when reaching the midway surface in one of the calculations will be derived. An extension of the theory to coupled neutron-photon problems is given. The method will be demonstrated for an oil well logging problem, comprising a neutron source in a borehole and photon detectors to register the photons generated by inelastic neutron scattering. (author)

  20. Analysis of the ITER computational shielding benchmark with the Monte Carlo TRIPOLI-4{sup ®} neutron gamma coupled calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yi-Kang, E-mail: yi-kang.lee@cea.fr

    2016-11-01

    Highlights: • Verification and validation of TRIPOLI-4 radiation transport calculations for ITER shielding benchmark. • Evaluation of CEA-V5.1.1 and FENDL-3.0 nuclear data libraries on D–T fusion neutron continuous energy transport calculations. • Advances in nuclear analyses for nuclear heating and radiation damage in iron. • This work also demonstrates that the “safety factors” concept is necessary in the nuclear analyses of ITER. - Abstract: With the growing interest in using the continuous-energy TRIPOLI-4{sup ®} Monte Carlo radiation transport code for ITER applications, a key issue that arises is whether or not the released TRIPOLI-4 code and its associated nuclear data libraries are verified and validated for the D–T fusion neutronics calculations. Previous published benchmark results of TRIPOLI-4 code on the ITER related activities have concentrated on the first wall loading, the reactor dosimetry, the nuclear heating, and the tritium breeding ratio. To enhance the TRIPOLI-4 verification and validation on neutron-gamma coupled calculations for fusion device application, the computational ITER shielding benchmark of M. E. Sawan was performed in this work by using the 2013 released TRIPOLI-4.9S code and the associated CEA-V5.1.1 data library. First wall, blanket, vacuum vessel and toroidal field magnet of the inboard and outboard components were fully modelled in this 1-D toroidal cylindrical benchmark. The 14.1 MeV source neutrons were sampled from a uniform isotropic distribution in the plasma zone. Nuclear responses including neutron and gamma fluxes, nuclear heating, and material damage indicator were benchmarked against previous published results. The capabilities of the TRIPOLI-4 code on the evaluation of above physics parameters were presented. The nuclear data library from the new FENDL-3.0 evaluation was also benchmarked against the CEA-V5.1.1 results for the neutron transport calculations. The results show that both data libraries

  1. Analysis of the ITER computational shielding benchmark with the Monte Carlo TRIPOLI-4® neutron gamma coupled calculations

    International Nuclear Information System (INIS)

    Lee, Yi-Kang

    2016-01-01

    Highlights: • Verification and validation of TRIPOLI-4 radiation transport calculations for ITER shielding benchmark. • Evaluation of CEA-V5.1.1 and FENDL-3.0 nuclear data libraries on D–T fusion neutron continuous energy transport calculations. • Advances in nuclear analyses for nuclear heating and radiation damage in iron. • This work also demonstrates that the “safety factors” concept is necessary in the nuclear analyses of ITER. - Abstract: With the growing interest in using the continuous-energy TRIPOLI-4 ® Monte Carlo radiation transport code for ITER applications, a key issue that arises is whether or not the released TRIPOLI-4 code and its associated nuclear data libraries are verified and validated for the D–T fusion neutronics calculations. Previous published benchmark results of TRIPOLI-4 code on the ITER related activities have concentrated on the first wall loading, the reactor dosimetry, the nuclear heating, and the tritium breeding ratio. To enhance the TRIPOLI-4 verification and validation on neutron-gamma coupled calculations for fusion device application, the computational ITER shielding benchmark of M. E. Sawan was performed in this work by using the 2013 released TRIPOLI-4.9S code and the associated CEA-V5.1.1 data library. First wall, blanket, vacuum vessel and toroidal field magnet of the inboard and outboard components were fully modelled in this 1-D toroidal cylindrical benchmark. The 14.1 MeV source neutrons were sampled from a uniform isotropic distribution in the plasma zone. Nuclear responses including neutron and gamma fluxes, nuclear heating, and material damage indicator were benchmarked against previous published results. The capabilities of the TRIPOLI-4 code on the evaluation of above physics parameters were presented. The nuclear data library from the new FENDL-3.0 evaluation was also benchmarked against the CEA-V5.1.1 results for the neutron transport calculations. The results show that both data libraries can be

  2. Coupling calculation of CFD-ACE computational fluid dynamics code and DeCART whole-core neutron transport code for development of numerical reactor

    International Nuclear Information System (INIS)

    Shin, Chang Hwan; Seo, Kyong Won; Chun, Tae Hyun; Kim, Kang Seog

    2005-03-01

    Code coupling activities have so far focused on coupling the neutronics modules with the CFD module. An interface module for the CFD-ACE/DeCART coupling was established as an alternative to the original STAR-CD/DeCART interface. The interface module for DeCART/CFD-ACE was validated by single-pin model. The optimized CFD mesh was decided through the calculation of multi-pin model. It was important to consider turbulent mixing of subchannels for calculation of fuel temperature. For the parallel calculation, the optimized decompose process was necessary to reduce the calculation costs and setting of the iteration and convergence criterion for each code was important, too

  3. Coupling calculation of CFD-ACE computational fluid dynamics code and DeCART whole-core neutron transport code for development of numerical reactor

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Chang Hwan; Seo, Kyong Won; Chun, Tae Hyun; Kim, Kang Seog

    2005-03-15

    Code coupling activities have so far focused on coupling the neutronics modules with the CFD module. An interface module for the CFD-ACE/DeCART coupling was established as an alternative to the original STAR-CD/DeCART interface. The interface module for DeCART/CFD-ACE was validated by single-pin model. The optimized CFD mesh was decided through the calculation of multi-pin model. It was important to consider turbulent mixing of subchannels for calculation of fuel temperature. For the parallel calculation, the optimized decompose process was necessary to reduce the calculation costs and setting of the iteration and convergence criterion for each code was important, too.

  4. Fourier-transform spectroscopy and coupled-channels deperturbation treatment of the A1Σ+-b3Π complex of KCs

    Science.gov (United States)

    Kruzins, A.; Klincare, I.; Nikolayeva, O.; Tamanis, M.; Ferber, R.; Pazyuk, E. A.; Stolyarov, A. V.

    2010-04-01

    The laser-induced fluorescence (LIF) A1Σ+-b3Π→X1Σ+ spectra of the KCs molecule were recorded in a near infrared region by a Fourier-transform spectrometer with a resolution of 0.03 cm-1. Overall more than 200 collisionally enhanced LIF spectra were rotationally assigned to K39Cs133 and K41Cs133 isotopomers yielding more than 3400 rovibronic term values of the strongly mixed singlet A1Σ+ and triplet b3Π states with the uncertainty of 0.003-0.01 cm-1. Experimental data massive starts from the lowest vibrational level vA=0 of the singlet and nonuniformly covers the energy range E∈[10040,13250] cm-1 with rotational quantum numbers J'∈[7,225]. Besides the dominating regular A1Σ+-b3ΠΩ=0 interactions, the weak local heterogeneous A1Σ+-b3ΠΩ=1 perturbations have been discovered and analyzed. Coupled-channels deperturbation analysis of the experimental K39Cs133 e-parity term values of the A1Σ+-b3ΠΩ=0,1,2 complex was accomplished in the framework of the phenomenological 4×4 Hamiltonian accounting implicitly for regular interactions with the remote 1Π and 3Σ+ states. The diabatic potential energy curves of the A1Σ+ and b3Π states, as well as relevant spin-orbit coupling matrix elements, were defined analytically with the expanded Morse oscillators model. The obtained parameters reproduce 95% of experimental data field of the K39Cs133 isotopomer with a standard deviation of 0.004 cm-1, which is consistent with the uncertainty of the experiment. Reliability of the derived parameters was confirmed by a good agreement between the predicted and experimental term values of the K41Cs133 isotopomer. The calculated relative intensity distributions in A-b→X LIF progressions are also consistent with their experimental counterparts. The deperturbation model was applied for simulation of a pump-dump optical cycle a3Σ+→A1Σ+-b3Π→X1Σ+ proposed for transformation of ultracold KCs molecules to their absolute ground state vX=0;JX=0.

  5. Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations.

    Science.gov (United States)

    López-Tarifa, P; Liguori, Nicoletta; van den Heuvel, Naudin; Croce, Roberta; Visscher, Lucas

    2017-07-19

    The light harvesting complex II (LHCII), is a pigment-protein complex responsible for most of the light harvesting in plants. LHCII harvests sunlight and transfers excitation energy to the reaction centre of the photo-system, where the water oxidation process takes place. The energetics of LHCII can be modulated by means of conformational changes allowing a switch from a harvesting to a quenched state. In this state, the excitation energy is no longer transferred but converted into thermal energy to prevent photooxidation. Based on molecular dynamics simulations at the microsecond time scale, we have recently proposed that the switch between different fluorescent states can be probed by correlating shifts in the chromophore-chromophore Coulomb interactions to particular protein movements. However, these findings are based upon calculations in the ideal point dipole approximation (IDA) where the Coulomb couplings are simplified as first order dipole-dipole interactions, also assuming that the chromophore transition dipole moments lay in particular directions of space with constant moduli (FIX-IDA). In this work, we challenge this approximation using the time-dependent density functional theory (TDDFT) combined with the frozen density embedding (FDE) approach. Our aim is to establish up to which limit FIX-IDA can be applied and which chromophore types are better described under this approximation. For that purpose, we use the classical trajectories of solubilised light harvesting complex II (LHCII) we have recently reported [Liguori et al., Sci. Rep., 2015, 5, 15661] and selected three pairs of chromophores containing chlorophyll and carotenoids (Chl and Car): Chla611-Chla612, Chlb606-Chlb607 and Chla612-Lut620. Using the FDE in the Tamm-Dancoff approximation (FDEc-TDA), we show that IDA is accurate enough for predicting Chl-Chl Coulomb couplings. However, the FIX-IDA largely overestimates Chl-Car interactions mainly because the transition dipole for the Cars is not

  6. Calculation of Friction Coefficient and Analysis of Fluid Flow in a Stepped Micro-Channel for Wide Range of Knudsen Number Using Lattice Boltzmann (MRT Method

    Directory of Open Access Journals (Sweden)

    Y. Bakhshan

    2015-01-01

    Full Text Available Micro scale gas flows has attracted significant research interest in the last two decades. In this research, the fluid flow of gases in the stepped micro-channel at a wide range of Knudsen number has been analyzed with using the Lattice Boltzmann (MRT method. In the model, a modified second-order slip boundary condition and a Bosanquet-type effective viscosity are used to consider the velocity slip at the boundaries and to cover the slip and transition regimes of flow and to gain an accurate simulation of rarefied gases. It includes the slip and transition regimes of flow. The flow specifications such as pressure loss, velocity profile, streamline and friction coefficient at different conditions have been presented. The results show good agreement with available experimental data. The calculation shows that the friction coefficient decreases with increasing the Knudsen number and stepping the micro-channel has an inverse effect on the friction coefficient. Furthermore, a new correlation is suggested for calculation of the friction coefficient in the stepped micro-channel as below: C_f Re  = 3.113+2.915/(1 +2 Kn+ 0.641 exp⁡(3.203/(1 + 2 Kn

  7. Biases and statistical errors in Monte Carlo burnup calculations: an unbiased stochastic scheme to solve Boltzmann/Bateman coupled equations

    International Nuclear Information System (INIS)

    Dumonteil, E.; Diop, C.M.

    2011-01-01

    External linking scripts between Monte Carlo transport codes and burnup codes, and complete integration of burnup capability into Monte Carlo transport codes, have been or are currently being developed. Monte Carlo linked burnup methodologies may serve as an excellent benchmark for new deterministic burnup codes used for advanced systems; however, there are some instances where deterministic methodologies break down (i.e., heavily angularly biased systems containing exotic materials without proper group structure) and Monte Carlo burn up may serve as an actual design tool. Therefore, researchers are also developing these capabilities in order to examine complex, three-dimensional exotic material systems that do not contain benchmark data. Providing a reference scheme implies being able to associate statistical errors to any neutronic value of interest like k(eff), reaction rates, fluxes, etc. Usually in Monte Carlo, standard deviations are associated with a particular value by performing different independent and identical simulations (also referred to as 'cycles', 'batches', or 'replicas'), but this is only valid if the calculation itself is not biased. And, as will be shown in this paper, there is a bias in the methodology that consists of coupling transport and depletion codes because Bateman equations are not linear functions of the fluxes or of the reaction rates (those quantities being always measured with an uncertainty). Therefore, we have to quantify and correct this bias. This will be achieved by deriving an unbiased minimum variance estimator of a matrix exponential function of a normal mean. The result is then used to propose a reference scheme to solve Boltzmann/Bateman coupled equations, thanks to Monte Carlo transport codes. Numerical tests will be performed with an ad hoc Monte Carlo code on a very simple depletion case and will be compared to the theoretical results obtained with the reference scheme. Finally, the statistical error propagation

  8. Development of external coupling for calculation of the control rod worth in terms of burn-up for a WWER-1000 nuclear reactor

    Energy Technology Data Exchange (ETDEWEB)

    Noori-Kalkhoran, Omid, E-mail: o_noori@yahoo.com [Reactor Research School, Nuclear Science and Technology Research Institute (NSTRI), Tehran (Iran, Islamic Republic of); Yarizadeh-Beneh, Mehdi [Faculty of Engineering, Shahid Beheshti University, Tehran (Iran, Islamic Republic of); Ahangari, Rohollah [Reactor Research School, Nuclear Science and Technology Research Institute (NSTRI), Tehran (Iran, Islamic Republic of)

    2016-08-15

    Highlights: • Calculation of control rod worth in term of burn-up. • Calculation of differential and integral control rod worth. • Developing an external couple. • Modification of thermal-hydraulic profiles in calculations. - Abstract: One of the main problems relating to operation of a nuclear reactor is its safety and controlling system. The most widely used control systems for thermal reactors are neutron absorbent rods. In this study a code based method has been developed for calculation of integral and differential control rod worth in terms of burn-up for a WWER-1000 nuclear reactor. External coupling of WIMSD-5B, PARCS V2.7 and COBRA-EN has been used for this purpose. WIMSD-5B has been used for cell calculation and handling burn-up of the core in various days. PARCS V2.7 has been used for neutronic calculation of core and critical boron concentration search. Thermal-hydraulic calculation has been performed by COBRA-EN. An external coupling algorithm has been developed by MATLAB to couple and transfer suitable data between these codes in each step. Steady-State Power Picking Factors (PPFs) of the core and control rod worth for different control rod groups have been calculated from Beginning Of Cycle (BOC) to 289.7 Effective Full Power Days (EFPDs) in some steps. Results have been compared with the results of Bushehr Nuclear Power Plant (BNPP) Final Safety Analysis Report (FSAR). The results show a good agreement and confirm the ability of developed coupling in calculation of control rod worth in terms of burn-up.

  9. Approximate method of calculation of non-equilibrium flow parameters of chemically reacting nitrogen tetroxide in the variable cross-section channels with energy exchange

    International Nuclear Information System (INIS)

    Bazhin, M.A.; Fedosenko, G.Eh.; Shiryaeva, N.M.; Mal'ko, M.V.

    1986-01-01

    It is shown that adiabatic non-equilibrium chemically reacting gas flow with energy exchange in a variable cross-section channel may be subdivided into five possible types: 1) quasi-equilibrium flow; 2) flow in the linear region of deviation from equilibrium state; 3) quasi-frozen flow; 4) flow in the linear region of deviation from frozen state; 5) non-equilibrium flow. Criteria of quasi-equilibrium and quazi-frozen flows, including factors of external action of chemically reacting gas on flow, allow to obtain simple but sufficiently reliable approximate method of calculation of flow parameters. The considered method for solving the problem of chemically reacting nitrogen tetroxide in the variable cross-section channel with energy exchange can be used for evaluation of chemical reaction kinetics on the flow parameter in the stages of axial-flow and radial-flow turbines and in another practical problems

  10. Spin-orbit coupling calculations with the two-component normalized elimination of the small component method

    Science.gov (United States)

    Filatov, Michael; Zou, Wenli; Cremer, Dieter

    2013-07-01

    A new algorithm for the two-component Normalized Elimination of the Small Component (2cNESC) method is presented and tested in the calculation of spin-orbit (SO) splittings for a series of heavy atoms and their molecules. The 2cNESC is a Dirac-exact method that employs the exact two-component one-electron Hamiltonian and thus leads to exact Dirac SO splittings for one-electron atoms. For many-electron atoms and molecules, the effect of the two-electron SO interaction is modeled by a screened nucleus potential using effective nuclear charges as proposed by Boettger [Phys. Rev. B 62, 7809 (2000), 10.1103/PhysRevB.62.7809]. The use of the screened nucleus potential for the two-electron SO interaction leads to accurate spinor energy splittings, for which the deviations from the accurate Dirac Fock-Coulomb values are on the average far below the deviations observed for other effective one-electron SO operators. For hydrogen halides HX (X = F, Cl, Br, I, At, and Uus) and mercury dihalides HgX2 (X = F, Cl, Br, I) trends in spinor energies and SO splittings as obtained with the 2cNESC method are analyzed and discussed on the basis of coupling schemes and the electronegativity of X.

  11. Analytical Calculation of Mutual Information between Weakly Coupled Poisson-Spiking Neurons in Models of Dynamically Gated Communication.

    Science.gov (United States)

    Cannon, Jonathan

    2017-01-01

    Mutual information is a commonly used measure of communication between neurons, but little theory exists describing the relationship between mutual information and the parameters of the underlying neuronal interaction. Such a theory could help us understand how specific physiological changes affect the capacity of neurons to synaptically communicate, and, in particular, they could help us characterize the mechanisms by which neuronal dynamics gate the flow of information in the brain. Here we study a pair of linear-nonlinear-Poisson neurons coupled by a weak synapse. We derive an analytical expression describing the mutual information between their spike trains in terms of synapse strength, neuronal activation function, the time course of postsynaptic currents, and the time course of the background input received by the two neurons. This expression allows mutual information calculations that would otherwise be computationally intractable. We use this expression to analytically explore the interaction of excitation, information transmission, and the convexity of the activation function. Then, using this expression to quantify mutual information in simulations, we illustrate the information-gating effects of neural oscillations and oscillatory coherence, which may either increase or decrease the mutual information across the synapse depending on parameters. Finally, we show analytically that our results can quantitatively describe the selection of one information pathway over another when multiple sending neurons project weakly to a single receiving neuron.

  12. Mode-coupling theory of self-diffusion in diblock copolymers. II. Model calculations and experimental comparisons

    International Nuclear Information System (INIS)

    Guenza, M.; Schweizer, K.S.

    1998-01-01

    The predictions of polymer-mode-coupling theory for self-diffusion in entangled structurally and interaction symmetric diblock copolymer fluids are illustrated by explicit numerical calculations. We find that retardation of translational motion emerges near and somewhat below the order endash disorder transition (ODT) in an approximately exponential and/or thermally activated manner. At fixed reduced temperature, suppression of diffusion is enhanced with increasing diblock molecular weight, compositional symmetry, and/or copolymer concentration. At very low temperatures, a new entropic-like regime of mobility suppression is predicted based on an isotropic supercooled liquid description of the copolymer structure. Preliminary generalization of the theory to treat diblock tracer diffusion is also presented. Quantitative applications to recent self and tracer diffusion measurements on compositionally symmetric polyolefin diblock materials have been carried out, and very good agreement between theory and experiment is found. Asymmetry in block local friction constants is predicted to significantly influence mobility suppression, with the largest effects occurring when the minority block is also the high friction species. New experiments to further test the predictions of the theory are suggested. copyright 1998 American Institute of Physics

  13. Approach to the calculation of energy deposition in a container of fuel irradiated by the neutronic codes coupling fluid-dynamics

    International Nuclear Information System (INIS)

    Hueso, C.; Aleman, A.; Colomer, C.; Fabbri, M.; Martin, M.; Saellas, J.

    2013-01-01

    In this work identifies a possible area of improvement through the creation of a code of coupling between deposition energy codes which calculate neutron (MCNP), and data from heading into fluid dynamics (ANSYS-Fluent) or codes thermomechanical, called MAFACS (Monte Carlo ANSYS Fluent Automatic Coupling Software), being possible to so summarize the process by shortening the needs of computing time, increasing the precision of the results and therefore improving the design of the components.

  14. A proposal for calculating the importance of exchange effects in rearrangement collisions

    International Nuclear Information System (INIS)

    Mihailovic, M.V.; Nagarajan, M.A.

    1980-02-01

    A formalism based on the generator co-ordinate method (GCM) for reactions is derived to test approximations in the most commonly used methods for calculating the rearrangement amplitudes: namely the distorted wave Born approximation (DWBA), the coupled channel Born approximation (CCBA) and the coupled reaction channel (CRC). (author)

  15. Consistent analysis of peripheral reaction channels and fusion for the 16,18O+58Ni systems

    International Nuclear Information System (INIS)

    Alves, J.J.S.; Gomes, P.R.S.; Lubian, J.; Chamon, L.C.; Pereira, D.; Anjos, R.M.; Rossi, E.S.; Silva, C.P.; Alvarez, M.A.G.; Nobre, G.P.A.; Gasques, L.R.

    2005-01-01

    We have measured elastic scattering and peripheral reaction channel cross sections for the 16,18 O+ 58 Ni systems at ELab=46 MeV. The data were analyzed through extensive coupled-channel calculations. It was investigated the consistency of the present analysis with a previous one at sub-barrier energies. Experimental fusion cross sections for these systems are also compared with the corresponding predictions of the coupled-channel calculations

  16. Calculation of total cross sections for electron and positron scattering on sodium and potassium

    International Nuclear Information System (INIS)

    McCarthy, I.E.; Ratnavelu, K.; Zhou, Y.

    1993-02-01

    Total cross sections for electron and positron scattering on sodium and potassium are calculated at various energies and compared with experiment. The method use is the coupled-channels-optical method with the equivalent-local polarisation potential, which takes all channels into account. For electrons the calculations are checked by comparison with coupled-channels-optical calculations using a detailed polarisation potential that makes only one approximation, that of weak coupling in the ionisation space. The polarisation potential for positrons includes effects of ionisation and positronium formation. 13 refs., 2 tabs

  17. Development of therapeutic antibodies to G protein-coupled receptors and ion channels: Opportunities, challenges and their therapeutic potential in respiratory diseases.

    Science.gov (United States)

    Douthwaite, Julie A; Finch, Donna K; Mustelin, Tomas; Wilkinson, Trevor C I

    2017-01-01

    The development of recombinant antibody therapeutics continues to be a significant area of growth in the pharmaceutical industry with almost 50 approved monoclonal antibodies on the market in the US and Europe. Therapeutic drug targets such as soluble cytokines, growth factors and single transmembrane spanning receptors have been successfully targeted by recombinant monoclonal antibodies and the development of new product candidates continues. Despite this growth, however, certain classes of important disease targets have remained intractable to therapeutic antibodies due to the complexity of the target molecules. These complex target molecules include G protein-coupled receptors and ion channels which represent a large target class for therapeutic intervention with monoclonal antibodies. Although these targets have typically been addressed by small molecule approaches, the exquisite specificity of antibodies provides a significant opportunity to provide selective modulation of these important regulators of cell function. Given this opportunity, a significant effort has been applied to address the challenges of targeting these complex molecules and a number of targets are linked to the pathophysiology of respiratory diseases. In this review, we provide a summary of the importance of GPCRs and ion channels involved in respiratory disease and discuss advantages offered by antibodies as therapeutics at these targets. We highlight some recent GPCRs and ion channels linked to respiratory disease mechanisms and describe in detail recent progress made in the strategies for discovery of functional antibodies against challenging membrane protein targets such as GPCRs and ion channels. Copyright © 2016 Elsevier Inc. All rights reserved.

  18. Assessment of the uncertainties of COBRA sub-channel calculations by using a PWR type rod bundle and the OECD NEA UAM and the PSBT benchmarks data

    International Nuclear Information System (INIS)

    Panka, I.; Kereszturi, A.

    2014-01-01

    The assessment of the uncertainties of COBRA-IIIC thermal-hydraulic analyses of rod bundles is performed for a 5-by-5 bundle representing a PWR fuel assembly. In the first part of the paper the modeling uncertainties are evaluated in the term of the uncertainty of the turbulent mixing factor using the OECD NEA/NRC PSBT benchmark data. After that the uncertainties of the COBRA calculations are discussed performing Monte-Carlo type statistical analyses taking into account the modeling uncertainties and other uncertainties prescribed in the OECD NEA UAM benchmark specification. Both steady-state and transient cases are investigated. The target quantities are the uncertainties of the void distribution, the moderator density, the moderator temperature and the DNBR. We will see that - beyond the uncertainties of the geometry and the boundary conditions - it is very important to take into account the modeling uncertainties in case of bundle or sub-channel thermo-hydraulic calculations.

  19. Oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor: Sensing ability, TD-DFT calculations and its application as an efficient solid state sensor

    Science.gov (United States)

    Lan, Linxin; Li, Tianduo; Wei, Tao; Pang, He; Sun, Tao; Wang, Enhua; Liu, Haixia; Niu, Qingfen

    2018-03-01

    An oligothiophene-based colorimetric and ratiometric fluorescence dual-channel cyanide chemosensor 3 T-2CN was reported. Sensor 3 T-2CN showed both naked-eye recognition and ratiometric fluorescence response for CN- with an excellent selectivity and high sensitivity. The sensing mechanism based on the nucleophilic attack of CN- on the vinyl Cdbnd C bond has been successfully confirmed by the optical measurements, 1H NMR titration, FT-IR spectra as well as the DFT/TD-DFT calculations. Moreover, the detection limit was calculated to be 0.19 μM, which is much lower than the maximum permission concentration in drinking water (1.9 μM). Importantly, test strips (filter paper and TLC plates) containing 3 T-2CN were fabricated, which could act as a practical and efficient solid state optical sensor for CN- in field measurements.

  20. Computer modeling of siRNA knockdown effects indicates an essential role of the Ca2+ channel alpha2delta-1 subunit in cardiac excitation-contraction coupling.

    Science.gov (United States)

    Tuluc, Petronel; Kern, Georg; Obermair, Gerald J; Flucher, Bernhard E

    2007-06-26

    L-type Ca(2+) currents determine the shape of cardiac action potentials (AP) and the magnitude of the myoplasmic Ca(2+) signal, which regulates the contraction force. The auxiliary Ca(2+) channel subunits alpha(2)delta-1 and beta(2) are important regulators of membrane expression and current properties of the cardiac Ca(2+) channel (Ca(V)1.2). However, their role in cardiac excitation-contraction coupling is still elusive. Here we addressed this question by combining siRNA knockdown of the alpha(2)delta-1 subunit in a muscle expression system with simulation of APs and Ca(2+) transients by using a quantitative computer model of ventricular myocytes. Reconstitution of dysgenic muscle cells with Ca(V)1.2 (GFP-alpha(1C)) recapitulates key properties of cardiac excitation-contraction coupling. Concomitant depletion of the alpha(2)delta-1 subunit did not perturb membrane expression or targeting of the pore-forming GFP-alpha(1C) subunit into junctions between the outer membrane and the sarcoplasmic reticulum. However, alpha(2)delta-1 depletion shifted the voltage dependence of Ca(2+) current activation by 9 mV to more positive potentials, and it slowed down activation and inactivation kinetics approximately 2-fold. Computer modeling revealed that the altered voltage dependence and current kinetics exert opposing effects on the function of ventricular myocytes that in total cause a 60% prolongation of the AP and a 2-fold increase of the myoplasmic Ca(2+) concentration during each contraction. Thus, the Ca(2+) channel alpha(2)delta-1 subunit is not essential for normal Ca(2+) channel targeting in muscle but is a key determinant of normal excitation and contraction of cardiac muscle cells, and a reduction of alpha(2)delta-1 function is predicted to severely perturb normal heart function.

  1. Two-channel totally asymmetric simple exclusion processes

    International Nuclear Information System (INIS)

    Pronina, Ekaterina; Kolomeisky, Anatoly B

    2004-01-01

    Totally asymmetric simple exclusion processes, consisting of two coupled parallel lattice chains with particles interacting with hard-core exclusion and moving along the channels and between them, are considered. In the limit of strong coupling between the channels, the particle currents, density profiles and a phase diagram are calculated exactly by mapping the system into an effective one-channel totally asymmetric exclusion model. For intermediate couplings, a simple approximate theory, that describes the particle dynamics in vertical clusters of two corresponding parallel sites exactly and neglects the correlations between different vertical clusters, is developed. It is found that, similarly to the case of one-channel totally asymmetric simple exclusion processes, there are three stationary state phases, although the phase boundaries and stationary properties strongly depend on inter-channel coupling. Extensive computer Monte Carlo simulations fully support the theoretical predictions

  2. Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

    DEFF Research Database (Denmark)

    Provasi, Patricio F.; Caputo, María Cristina; Sauer, Stephan P. A.

    2012-01-01

    A theoretical study of FCCF:(HF)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH···p interactions and those with FH···FC hydrogen bonds. The indirect spin–spin coupling constants have been calculated ...

  3. First direct electron microscopic visualization of a tight spatial coupling between GABAA-receptors and voltage-sensitive calcium channels

    DEFF Research Database (Denmark)

    Hansen, Gert Helge; Belhage, B; Schousboe, A

    1992-01-01

    Using cerebellar granule neurons in culture it was demonstrated that exposure of the cells to the GABAA receptor agonist 4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3-ol (THIP) leads to an increase in the number of voltage-gated calcium channels as revealed by quantitative preembedding indirect imm...

  4. 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)

  5. Application of numerical inverse method in calculation of composition-dependent interdiffusion coefficients in finite diffusion couples

    DEFF Research Database (Denmark)

    Liu, Yuanrong; Chen, Weimin; Zhong, Jing

    2017-01-01

    The previously developed numerical inverse method was applied to determine the composition-dependent interdiffusion coefficients in single-phase finite diffusion couples. The numerical inverse method was first validated in a fictitious binary finite diffusion couple by pre-assuming four standard...... sets of interdiffusion coefficients. After that, the numerical inverse method was then adopted in a ternary Al-Cu-Ni finite diffusion couple. Based on the measured composition profiles, the ternary interdiffusion coefficients along the entire diffusion path of the target ternary diffusion couple were...... obtained by using the numerical inverse approach. The comprehensive comparisons between the computations and the experiments indicate that the numerical inverse method is also applicable to high-throughput determination of the composition-dependent interdiffusion coefficients in finite diffusion couples....

  6. MCNP4C2, Coupled Neutron, Electron Gamma 3-D Time-Dependent Monte Carlo Transport Calculations

    International Nuclear Information System (INIS)

    2002-01-01

    1 - Description of program or function: MCNP is a general-purpose, continuous-energy, generalized geometry, time-dependent, coupled neutron-photon-electron Monte Carlo transport code system. MCNP4C2 is an interim release of MCNP4C with distribution restricted to the Criticality Safety community and attendees of the LANL MCNP workshops. The major new features of MCNP4C2 include: - Photonuclear physics; - Interactive plotting; - Plot superimposed weight window mesh; - Implement remaining macro-body surfaces; - Upgrade macro-bodies to surface sources and other capabilities; - Revised summary tables; - Weight window improvements. See the MCNP home page more information http://www-xdiv.lanl.gov/XCI/PROJECTS/MCNP with a link to the MCNP Forum. See the Electronic Notebook at http://www-rsicc.ornl.gov/rsic.html for information on user experiences with MCNP. 2 - Methods:MCNP treats an arbitrary three-dimensional configuration of materials in geometric cells bounded by first- and second-degree surfaces and some special fourth-degree surfaces. Pointwise continuous-energy cross section data are used, although multigroup data may also be used. Fixed-source adjoint calculations may be made with the multigroup data option. For neutrons, all reactions in a particular cross-section evaluation are accounted for. Both free gas and S(alpha, beta) thermal treatments are used. Criticality sources as well as fixed and surface sources are available. For photons, the code takes account of incoherent and coherent scattering with and without electron binding effects, the possibility of fluorescent emission following photoelectric absorption, and absorption in pair production with local emission of annihilation radiation. A very general source and tally structure is available. The tallies have extensive statistical analysis of convergence. Rapid convergence is enabled by a wide variety of variance reduction methods. Energy ranges are 0-60 MeV for neutrons (data generally only available up to

  7. On the Use of a Direct Radiative Transfer Equation Solver for Path Loss Calculation in Underwater Optical Wireless Channels

    KAUST Repository

    Li, Changping; Park, Kihong; Alouini, Mohamed-Slim

    2015-01-01

    In this letter, we propose a fast numerical solution for the steady state radiative transfer equation based on the approach in [1] in order to calculate the optical path loss of light propagation suffering from attenuation due to the absorption and scattering in various water types. We apply an optimal non-uniform method to discretize the angular space and an upwind type finite difference method to discretize the spatial space. A Gauss-Seidel iterative method is then applied to solve the fully discretized system of linear equations. Finally, we extend the resulting radiance in 2-dimensional to 3-dimensional by the azimuthal symmetric assumption to compute the received optical power under the given receiver aperture and field of view. The accuracy and efficiency of the proposed scheme are validated by uniform RTE solver and Monte Carlo simulations.

  8. On the Use of a Direct Radiative Transfer Equation Solver for Path Loss Calculation in Underwater Optical Wireless Channels

    KAUST Repository

    Li, Changping

    2015-07-22

    In this letter, we propose a fast numerical solution for the steady state radiative transfer equation based on the approach in [1] in order to calculate the optical path loss of light propagation suffering from attenuation due to the absorption and scattering in various water types. We apply an optimal non-uniform method to discretize the angular space and an upwind type finite difference method to discretize the spatial space. A Gauss-Seidel iterative method is then applied to solve the fully discretized system of linear equations. Finally, we extend the resulting radiance in 2-dimensional to 3-dimensional by the azimuthal symmetric assumption to compute the received optical power under the given receiver aperture and field of view. The accuracy and efficiency of the proposed scheme are validated by uniform RTE solver and Monte Carlo simulations.

  9. Experimental characterization of the 192 channel Clear-PEM frontend ASIC coupled to a multi-pixel APD readout of LYSO:Ce crystals

    International Nuclear Information System (INIS)

    Albuquerque, Edgar; Bexiga, Vasco; Bugalho, Ricardo; Carrico, Bruno; Ferreira, Claudia S.; Ferreira, Miguel; Godinho, Joaquim; Goncalves, Fernando; Leong, Carlos; Lousa, Pedro; Machado, Pedro; Moura, Rui; Neves, Pedro; Ortigao, Catarina; Piedade, Fernando; Pinheiro, Joao F.; Rego, Joel; Rivetti, Angelo; Rodrigues, Pedro; Silva, Jose C.

    2009-01-01

    In the framework of the Clear-PEM project for the construction of a high-resolution scanner for breast cancer imaging, a very compact and dense frontend electronics system has been developed for readout of multi-pixel S8550 Hamamatsu APDs. The frontend electronics are instrumented with a mixed-signal Application-Specific Integrated Circuit (ASIC), which incorporates 192 low-noise charge pre-amplifiers, shapers, analog memory cells and digital control blocks. Pulses are continuously stored in memory cells at clock frequency. Channels above a common threshold voltage are readout for digitization by off-chip free-sampling ADCs. The ASIC has a size of 7.3x9.8mm 2 and was implemented in a AMS 0.35μm CMOS technology. In this paper the experimental characterization of the Clear-PEM frontend ASIC, reading out multi-pixel APDs coupled to LYSO:Ce crystal matrices, is presented. The chips were mounted on a custom test board connected to six APD arrays and to the data acquisition system. Six 32-pixel LYSO:Ce crystal matrices coupled on both sides to APD arrays were readout by two test boards. All 384 channels were operational. The chip power consumption is 660 mW (3.4 mW per channel). A very stable behavior of the chip was observed, with an estimated ENC of 1200-1300e - at APD gain 100. The inter-channel noise dispersion and mean baseline variation is less than 8% and 0.5%, respectively. The spread in the gain between different channels is found to be 1.5%. Energy resolution of 16.5% at 511 keV and 12.8% at 662 keV has been measured. Timing measurements between the two APDs that readout the same crystal is extracted and compared with detailed Monte Carlo simulations. At 511 keV the measured single photon time RMS resolution is 1.30 ns, in very good agreement with the expected value of 1.34 ns.

  10. C-terminal modulatory domain controls coupling of voltage-sensing to pore opening in Cav1.3 L-type Ca(2+) channels.

    Science.gov (United States)

    Lieb, Andreas; Ortner, Nadine; Striessnig, Jörg

    2014-04-01

    Activity of voltage-gated Cav1.3 L-type Ca(2+) channels is required for proper hearing as well as sinoatrial node and brain function. This critically depends on their negative activation voltage range, which is further fine-tuned by alternative splicing. Shorter variants miss a C-terminal regulatory domain (CTM), which allows them to activate at even more negative potentials than C-terminally long-splice variants. It is at present unclear whether this is due to an increased voltage sensitivity of the Cav1.3 voltage-sensing domain, or an enhanced coupling of voltage-sensor conformational changes to the subsequent opening of the activation gate. We studied the voltage-dependence of voltage-sensor charge movement (QON-V) and of current activation (ICa-V) of the long (Cav1.3L) and a short Cav1.3 splice variant (Cav1.342A) expressed in tsA-201 cells using whole cell patch-clamp. Charge movement (QON) of Cav1.3L displayed a much steeper voltage-dependence and a more negative half-maximal activation voltage than Cav1.2 and Cav3.1. However, a significantly higher fraction of the total charge had to move for activation of Cav1.3 half-maximal conductance (Cav1.3: 68%; Cav1.2: 52%; Cav3.1: 22%). This indicated a weaker coupling of Cav1.3 voltage-sensor charge movement to pore opening. However, the coupling efficiency was strengthened in the absence of the CTM in Cav1.342A, thereby shifting ICa-V by 7.2 mV to potentials that were more negative without changing QON-V. We independently show that the presence of intracellular organic cations (such as n-methyl-D-glucamine) induces a pronounced negative shift of QON-V and a more negative activation of ICa-V of all three channels. These findings illustrate that the voltage sensors of Cav1.3 channels respond more sensitively to depolarization than those of Cav1.2 or Cav3.1. Weak coupling of voltage sensing to pore opening is enhanced in the absence of the CTM, allowing short Cav1.342A splice variants to activate at lower voltages

  11. Development of a parallel processing couple for calculations of control rod worth in terms of burn-up in a WWER-1000 reactor

    Energy Technology Data Exchange (ETDEWEB)

    Noori-Kalkhoran, Omid; Ahangari, R. [Nuclear Science and Technology Research Institute (NSTRI), Tehran (Iran, Islamic Republic of). Reactor Research school; Shirani, A.S. [Shahid Beheshti Univ., Tehran (Iran, Islamic Republic of). Faculty of Engineering

    2017-03-15

    In this study a code based method has been developed for calculation of integral and differential control rod worth in terms of burn-up for a WWER-1000 reactor. Parallel processing of WIMSD-5B, PARCS V2.7 and COBRA-EN has been used for this purpose. WIMSD-5B has been used for cell calculation and handling burn-up of core at different days. PARCS V2.7?has been used for neutronic calculation of core and critical boron concentration search. Thermal-hydraulic calculation has been performed by COBRA-EN. A Parallel processing algorithm has been developed by MATLAB to couple and transfer suitable data between these codes in each step. Steady-State Power Picking Factors (PPFs) of the core and Control rod worth have been calculated from Beginning Of Cycle (BOC) to 289.7 Effective full Power Days (EFPDs) in some steps. Results have been compared with Bushehr Nuclear Power Plant (BNPP) Final Safety Analysis Report (FSAR) results. The results show great similarity and confirm the ability of developed coupling in calculation of control rod worth in terms of burn-up.

  12. Comparative analysis of the serial/parallel numerical calculation of boiling channels thermohydraulics; Analisis comparativo del calculo numerico serie/paralelo de la termohidraulica de canales con ebullicion

    Energy Technology Data Exchange (ETDEWEB)

    Cecenas F, M., E-mail: mcf@iie.org.mx [Instituto Nacional de Electricidad y Energias Limpias, Reforma 113, Col. Palmira, 62490 Cuernavaca, Morelos (Mexico)

    2017-09-15

    A parallel channel model with boiling and punctual neutron kinetics is used to compare the implementation of its programming in C language through a conventional scheme and through a parallel programming scheme. In both cases the subroutines written in C are practically the same, but they vary in the way of controlling the execution of the tasks that calculate the different channels. Parallel Virtual Machine is used for the parallel solution, which allows the passage of messages between tasks to control convergence and transfer the variables of interest between the tasks that run simultaneously on a platform equipped with a multi-core microprocessor. For some problems defined as a study case, such as the one presented in this paper, a computer with two cores can reduce the computation time to 54-56% of the time required by the same program in its conventional sequential version. Similarly, a processor with four cores can reduce the time to 22-33% of execution time of the conventional serial version. These results of substantially reducing the computation time are very motivating of all those applications that can be prepared to be parallelized and whose execution time is an important factor. (Author)

  13. Coupled calculation of the radiological release and the thermal-hydraulic behavior of a 3-loop PWR after a SGTR by means of the code RELAP5

    Energy Technology Data Exchange (ETDEWEB)

    Van Hove, W.; Van Laeken, K.; Bartsoen, L. [Belgatom, Brussels (Belgium)] [and others

    1995-09-01

    To enable a more realistic and accurate calculation of the radiological consequences of a SGTR, a fission product transport model was developed. As the radiological releases strongly depend on the thermal-hydraulic transient, the model was included in the RELAP5 input decks of the Belgian NPPs. This enables the coupled calculation of the thermal-hydraulic transient and the radiological release. The fission product transport model tracks the concentration of the fission products in the primary circuit, in each of the SGs as well as in the condenser. This leads to a system of 6 coupled, first order ordinary differential equations with time dependent coefficients. Flashing, scrubbing, atomisation and dry out of the break flow are accounted for. Coupling with the thermal-hydraulic calculation and correct modelling of the break position enables an accurate calculation of the mixture level above the break. Pre- and post-accident spiking in the primary circuit are introduced. The transport times in the FW-system and the SG blowdown system are also taken into account, as is the decontaminating effect of the primary make-up system and of the SG blowdown system. Physical input parameters such as the partition coefficients, half life times and spiking coefficients are explicitly introduced so that the same model can be used for iodine, caesium and noble gases.

  14. Modulation of CaV1.2 calcium channel by neuropeptide W regulates vascular myogenic tone via G protein-coupled receptor 7.

    Science.gov (United States)

    Ji, Li; Zhu, Huayuan; Chen, Hong; Fan, Wenyong; Chen, Junjie; Chen, Jing; Zhu, Guoqing; Wang, Juejin

    2015-12-01

    Neuropeptide W (NPW), an endogenous ligand for the G protein-coupled receptor 7 (GPR7), was first found to make important roles in central nerve system. In periphery, NPW was also present and regulated intracellular calcium homeostasis by L-type calcium channels. This study was designed to discover the effects of NPW-GPR7 on the function of CaV1.2 calcium channels in the vascular smooth muscle cells (VSMCs) and vasotone of arterial vessels. By whole-cell patch clamp, we studied the effects of NPW-23, the active form of NPW, on the CaV1.2 channels in the heterologously transfected human embryonic kidney 293 cells and VSMCs isolated from rat. Living system was used to explore the physiological function of NPW-23 in arterial myogenic tone. To investigate the pathological relevance, NPW mRNA level of mesenteric arteries was measured in the hypertensive and normotensive rats. NPW's receptor GPR7 was coexpressed with CaV1.2 channels in arterial smooth muscle. NPW-23 increased the ICa,L in transfected human embryonic kidney 293 cells and VSMCs via GPR7, which could be abrogated by phospholipase C (PLC)/protein kinase C (PKC) inhibitors, not protein kinase A or protein kinase G inhibitor. After NPW-23 application, the expression of pan phospho-PKC was increased; moreover, intracellular diacylglycerol level, the second messenger catalyzed by PLC, was increased 1.5-2-fold. Application with NPW-23 increased pressure-induced vasotone of the rat mesenteric arteries. Importantly, the expression of NPW was decreased in the hypertensive rats. NPW-23 regulates ICa,L via GPR7, which is mediated by PLC/PKC signaling, and such a mechanism plays a role in modulating vascular myogenic tone, which may involve in the development of vascular hypertension.

  15. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A.; Neese, Frank

    2017-01-01

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  16. Treating sub-valence correlation effects in domain based pair natural orbital coupled cluster calculations: an out-of-the-box approach

    KAUST Repository

    Bistoni, Giovanni

    2017-06-12

    The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is applied for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF3, CaF2, CuF, GaF3, YF3, AgF, InF3, HfF4 and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions sub-valence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.

  17. Dynamics of ions in the selectivity filter of the KcsA channel: Towards a coupled Brownian particle description

    OpenAIRE

    Cosseddu, Salvatore M.; Khovanov, Igor A.; Allen, Michael P.; Rodger, P. M.; Luchinsky, Dmitry G.; McClintock, Peter V. E.

    2013-01-01

    The statistical and dynamical properties of ions in the selectivity filter of the KcsA ion channel are considered on the basis of molecular dynamics (MD) simulations of the KcsA protein embedded in a lipid membrane surrounded by an ionic solution. A new approach to the derivation of a Brownian dynamics (BD) model of ion permeation through the filter is discussed, based on unbiased MD simulations. It is shown that depending on additional assumptions, ion’s dynamics can be described either by u...

  18. A new coupling of the 3D thermal-hydraulic code THYC and the thermo-mechanical code CYRANO3 for PWR calculations

    Energy Technology Data Exchange (ETDEWEB)

    Marguet, S.D. [Electricite de France (EDF), 92 - Clamart (France)

    1997-12-31

    Among all parameters, the fuel temperature has a significant influence on the reactivity of the core, because of the Doppler effect on cross-sections. Most neutronic codes use a straightforward method to calculate an average fuel temperature used in their specific feed-back models. For instance, EDF`s neutronic code COCCINELLE uses the Rowland`s formula using the temperatures of the center and the surface of the pellet. COCCINELLE is coupled to the 3D thermal-hydraulic code THYC with calculates TDoppler with is standard thermal model. In order to improve the accuracy of such calculations, we have developed the coupling of our two latest codes in thermal-hydraulics (THYC) and thermo-mechanics (CYRANO3). THYC calculates two-phase flows in pipes or rod bundles and is used for transient calculations such as steam-line break, boron dilution accidents, DNB predictions, steam generator and condenser studies. CYRANO3 calculates most of the phenomena that take place in the fuel such as: 1) heat transfer induced by nuclear power; 2) thermal expansion of the fuel and the cladding; 3) release of gaseous fission`s products; 4) mechanical interaction between the pellet and the cladding. These two codes are now qualified in their own field and the coupling, using Parallel Virtual Machine (PVM) libraries customized in an home-made-easy-to-use package called CALCIUM, has been validated on `low` configurations (no thermal expansion, constant thermal characteristics) and used on accidental transients such as rod ejection and loss of coolant accident. (K.A.) 7 refs.

  19. A new coupling of the 3D thermal-hydraulic code THYC and the thermo-mechanical code CYRANO3 for PWR calculations

    International Nuclear Information System (INIS)

    Marguet, S.D.

    1997-01-01

    Among all parameters, the fuel temperature has a significant influence on the reactivity of the core, because of the Doppler effect on cross-sections. Most neutronic codes use a straightforward method to calculate an average fuel temperature used in their specific feed-back models. For instance, EDF's neutronic code COCCINELLE uses the Rowland's formula using the temperatures of the center and the surface of the pellet. COCCINELLE is coupled to the 3D thermal-hydraulic code THYC with calculates TDoppler with is standard thermal model. In order to improve the accuracy of such calculations, we have developed the coupling of our two latest codes in thermal-hydraulics (THYC) and thermo-mechanics (CYRANO3). THYC calculates two-phase flows in pipes or rod bundles and is used for transient calculations such as steam-line break, boron dilution accidents, DNB predictions, steam generator and condenser studies. CYRANO3 calculates most of the phenomena that take place in the fuel such as: 1) heat transfer induced by nuclear power; 2) thermal expansion of the fuel and the cladding; 3) release of gaseous fission's products; 4) mechanical interaction between the pellet and the cladding. These two codes are now qualified in their own field and the coupling, using Parallel Virtual Machine (PVM) libraries customized in an home-made-easy-to-use package called CALCIUM, has been validated on 'low' configurations (no thermal expansion, constant thermal characteristics) and used on accidental transients such as rod ejection and loss of coolant accident. (K.A.)

  20. Parallel coupling of symmetric and asymmetric exclusion processes

    International Nuclear Information System (INIS)

    Tsekouras, K; Kolomeisky, A B

    2008-01-01

    A system consisting of two parallel coupled channels where particles in one of them follow the rules of totally asymmetric exclusion processes (TASEP) and in another one move as in symmetric simple exclusion processes (SSEP) is investigated theoretically. Particles interact with each other via hard-core exclusion potential, and in the asymmetric channel they can only hop in one direction, while on the symmetric lattice particles jump in both directions with equal probabilities. Inter-channel transitions are also allowed at every site of both lattices. Stationary state properties of the system are solved exactly in the limit of strong couplings between the channels. It is shown that strong symmetric couplings between totally asymmetric and symmetric channels lead to an effective partially asymmetric simple exclusion process (PASEP) and properties of both channels become almost identical. However, strong asymmetric couplings between symmetric and asymmetric channels yield an effective TASEP with nonzero particle flux in the asymmetric channel and zero flux on the symmetric lattice. For intermediate strength of couplings between the lattices a vertical-cluster mean-field method is developed. This approximate approach treats exactly particle dynamics during the vertical transitions between the channels and it neglects the correlations along the channels. Our calculations show that in all cases there are three stationary phases defined by particle dynamics at entrances, at exits or in the bulk of the system, while phase boundaries depend on the strength and symmetry of couplings between the channels. Extensive Monte Carlo computer simulations strongly support our theoretical predictions. Theoretical calculations and computer simulations predict that inter-channel couplings have a strong effect on stationary properties. It is also argued that our results might be relevant for understanding multi-particle dynamics of motor proteins

  1. Comparison of 'system thermal-hydraulics-3 dimensional reactor kinetics' coupled calculations using the MARS 1D and 3D modules and the MASTER code

    International Nuclear Information System (INIS)

    Jung, J. J.; Joo, H. K.; Lee, W. J.; Ji, S. K.; Jung, B. D.

    2002-01-01

    KAERI has developed the coupled 'system thermal-hydraulics - 3 dimensional reactor kinetics' code, MARS/MASTER since 1998. However, there is a limitation in the existing MARS/MASTER code; that is, to perform the coupled calculations using MARS/MASTER, we have to utilize the hydrodynamic model and the heat structure model of the MARS '3D module'. In some transients, reactor kinetics behavior is strongly multi-dimensional, but core thermal-hydraulic behavior remains in one-dimensional manner. For efficient analysis of such transients, we coupled the MARS 1D module with MASTER. The new feature has been assessed by the 'OECD NEA Main Steam Line Break (MSLB) benchmark exercise III' simulations

  2. Close coupling calculations of magnetic transitions for He + H/sub 2/ in an uncoupled space frame. [Cross sections, T matrices, orbital angular momentum, elastic and inelastic transistors

    Energy Technology Data Exchange (ETDEWEB)

    Shimoni, Y; Kouri, D J; Kumar, A [Houston Univ., Tex. (USA). Dept. of Physics

    1977-12-01

    Full close coupling calculations of magnetic transitions in He + H/sub 2/ collisions are reported. The results are analyzed using the coupling space frame approach of Kouri and Shimoni. This enables one to study the magnetic transition T-matrices as a function of orbital angular momentum number l. The results for transitions which are elastic in rotor state j are found to be dominated by j/sub z/-conserving transitions. Those which are inelastic in j are dominated by j/sub z/-conserving transitions for very low l but at higher l values, the non-j/sub z/-conserving transitions dominate. The results for He + H/sub 2/ are consistent with the recent studies of Shimoni and Kouri of the coupled states approximation.

  3. FLUST-2D - A computer code for the calculation of the two-dimensional flow of a compressible medium in coupled retangular areas

    International Nuclear Information System (INIS)

    Enderle, G.

    1979-01-01

    The computer-code FLUST-2D is able to calculate the two-dimensional flow of a compressible fluid in arbitrary coupled rectangular areas. In a finite-difference scheme the program computes pressure, density, internal energy and velocity. Starting with a basic set of equations, the difference equations in a rectangular grid are developed. The computational cycle for coupled fluid areas is described. Results of test calculations are compared to analytical solutions and the influence of time step and mesh size are investigated. The program was used to precalculate the blowdown experiments of the HDR experimental program. Downcomer, plena, internal vessel region, blowdown pipe and a containment area have been modelled two-dimensionally. The major results of the precalculations are presented. This report also contains a description of the code structure and user information. (orig.) [de

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

    Science.gov (United States)

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

    2012-03-08

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

  5. Modelling reactive material transport in the near field of a repository for radioactive waste. Coupling the EMOS near field modules CLAYPOS and LOPOS with thermodynamic equilibrium calculations

    International Nuclear Information System (INIS)

    Moog, H.C.; Keesmann, S.M.

    2007-02-01

    This paper reports on the project ''Coupling transport models with thermodynamic equilibrium calculations'' - short title EQLINK, promotion code number 02 E 9723 - in the which the scope for coupling thermodynamic equilibrium model calculations with EMOS was expanded and improved. The first step was to inquire into the current state of research on radiolytic processes. It transpired that there is currently no conclusive description of radiolytic processes. The existing descriptions are too complex and too narrowly geared to specific scenarios to allow a general view on radiolytic processes, which would be a prerequisite for creating suitable long-term geochemical safety analysis modules. It appears that the approximation calculations implemented in EMOS tend to overestimate rather than underestimate radiolytic gas formation. The thermodynamic database which is used at GRS (Society for Plant and Reactor Safety) as a basis for coupled transport calculations has been updated. For this purpose the radionuclide database of the Institut fuer Nukleare Entsorgung (INE = Institute for Nuclear Disposal) was converted to an in-house format which permits creating parameter files for specific requirements. The data of the INE comprise thermodynamic parameters such as equilibrium constants, Gibbs free enthalpies of formation, enthalpies and entropies of formation and Pitzer parameters, which are required for model calculations on high-saline solutions. The database for low-saline solutions which had been developed by PSI/NAGRA for calculations with CLAYPOS was also adopted. Both parameter sets were subjected to test calculations to detect any errors that might have occurred during the data transfer. It is thus now possible to perform coupled transport calculations with the EMOS modules LOPOS and CLAYPOS according to the state of the art of geochemical research. The EQLINK interface which had been developed in an earlier project, titled ''Development of a model for describing the

  6. Coupled-cluster calculations for ground and excited states of closed- and open-shell nuclei using methods of quantum chemistry

    International Nuclear Information System (INIS)

    Wloch, Marta; Gour, Jeffrey R; Piecuch, Piotr; Dean, David J; Hjorth-Jensen, Morten; Papenbrock, Thomas

    2005-01-01

    We discuss large-scale ab initio calculations of ground and excited states of 16 O and preliminary calculations for 15 O and 17 O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we are able to obtain the virtually converged results for 16 O and promising results for 15 O and 17 O at the level of two-body interactions. The calculated properties other than binding and excitation energies include charge radius and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to seven or eight major oscillator shells, for which nontruncated shell-model calculations for nuclei with A = 15-17 active particles are presently not possible

  7. Measuring the CP property of Higgs coupling to tau leptons in the VBF channel at the LHC

    Energy Technology Data Exchange (ETDEWEB)

    Han, Tao [PITT-PACC, Department of Physics and Astronomy, University of Pittsburgh,Pittsburgh, PA 15260 (United States); Department of Physics, Tsinghua University, Collaborative Innovation Center of Quantum Matter,Beijing 100086 (China); Mukhopadhyay, Satyanarayan [PITT-PACC, Department of Physics and Astronomy, University of Pittsburgh,Pittsburgh, PA 15260 (United States); Mukhopadhyaya, Biswarup [Regional Centre for Accelerator-based Particle Physics, Harish-Chandra Research Institute, HBNI,Chhatnag Road, Jhusi, Allahabad 211019 (India); Wu, Yongcheng [Department of Physics, Tsinghua University, Collaborative Innovation Center of Quantum Matter,Beijing 100086 (China); PITT-PACC, Department of Physics and Astronomy, University of Pittsburgh,Pittsburgh, PA 15260 (United States)

    2017-05-23

    We study the prospects of measuring the CP property of the Higgs (h) coupling to tau leptons using the vector boson fusion (VBF) production mode at the high-luminosity LHC. Utilizing the previously proposed angle between the planes spanned by the momentum vectors of the (π{sup +}π{sup 0}) and (π{sup −}π{sup 0}) pairs originating in τ{sup ±} decays as the CP-odd observable, we perform a detailed Monte Carlo analysis, taking into account the relevant standard model backgrounds, as well as detector resolution effects. We find that excluding a pure CP-odd coupling hypothesis requires O(400 fb{sup −1}) luminosity at the 14 TeV LHC, and values of the CP-mixing angle larger than about 25{sup ∘} can be excluded at 95% confidence level using 3 ab{sup −1} data. It is observed that the uncertainty in the angular resolution of the neutral pion momenta does not constitute a significant hurdle. Achieving a signal to background ratio (S/B) close to one, while keeping a high enough signal yield required to study the angular distributions selects out VBF as a promising mode to probe the CP nature of the hττ coupling, with gluon fusion suffering from a low S/B, and the W{sup ±}h/Zh mode (with leptonically decaying W{sup ±}/Z) having a much smaller signal rate.

  8. Comparison of multimesh hp-FEM to interpolation and projection methods for spatial coupling of thermal and neutron diffusion calculations

    International Nuclear Information System (INIS)

    Dubcova, Lenka; Solin, Pavel; Hansen, Glen; Park, HyeongKae

    2011-01-01

    Multiphysics solution challenges are legion within the field of nuclear reactor design and analysis. One major issue concerns the coupling between heat and neutron flow (neutronics) within the reactor assembly. These phenomena are usually very tightly interdependent, as large amounts of heat are quickly produced with an increase in fission events within the fuel, which raises the temperature that affects the neutron cross section of the fuel. Furthermore, there typically is a large diversity of time and spatial scales between mathematical models of heat and neutronics. Indeed, the different spatial resolution requirements often lead to the use of very different meshes for the two phenomena. As the equations are coupled, one must take care in exchanging solution data between them, or significant error can be introduced into the coupled problem. We propose a novel approach to the discretization of the coupled problem on different meshes based on an adaptive multimesh higher-order finite element method (hp-FEM), and compare it to popular interpolation and projection methods. We show that the multimesh hp-FEM method is significantly more accurate than the interpolation and projection approaches considered in this study.

  9. Procedure for calculation of potency and efficacy for ligands acting on Gs- and Gi-coupled receptors

    DEFF Research Database (Denmark)

    Meier, Eddi; Schousboe, Arne; Belhage, Bo

    2012-01-01

    Structure activity relationship (SAR) analyses of pharmacological data of compounds constitute an important part of the discovery process in the design of new drug candidates with improved pharmacological properties. In particular G-Protein Coupled Receptors (GPCRs) associated with the cAMP second...

  10. A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

    NARCIS (Netherlands)

    Wibowo, Meilani; Broer, Ria; Havenith, Remco W. A.

    2017-01-01

    For the design of efficient singlet fission chromophores, knowledge of the factors that govern the singlet fission rate is important. This rate is approximately proportional to the electronic coupling between the lowest (diabatic) spin singlet state that is populated following photoexcitation state

  11. Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes

    Czech Academy of Sciences Publication Activity Database

    Brabec, Jiří; Bhaskaran-Neir, K.; Kowalski, K.; Pittner, Jiří; van Dam, H. J. J.

    2012-01-01

    Roč. 542, 23 July (2012), s. 128-133 ISSN 0009-2614 R&D Projects: GA ČR GAP208/11/2222 Institutional support: RVO:61388955 Keywords : multireference Coupled Cluster (MRCC) methods * molecular systems * polycarbenes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.145, year: 2012

  12. On the calculation of {sup 3}J{sub {alpha}{beta}}-coupling constants for side chains in proteins

    Energy Technology Data Exchange (ETDEWEB)

    Steiner, Denise [Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH (Switzerland); Allison, Jane R. [Massey University Albany, Centre for Theoretical Chemistry and Physics, Institute for Natural Sciences (New Zealand); Eichenberger, Andreas P.; Gunsteren, Wilfred F. van, E-mail: wfvgn@igc.phys.chem.ethz.ch [Swiss Federal Institute of Technology, Laboratory of Physical Chemistry, ETH (Switzerland)

    2012-07-15

    Structural knowledge about proteins is mainly derived from values of observables, measurable in NMR spectroscopic or X-ray diffraction experiments, i.e. absorbed or scattered intensities, through theoretically derived relationships between structural quantities such as atom positions or torsional angles on the one hand and observable quantities such as squared structure factor amplitudes, NOE intensities or {sup 3}J-coupling constants on the other. The standardly used relation connecting {sup 3}J-couplings to torsional angles is the Karplus relation, which is used in protein structure refinement as well as in the evaluation of simulated properties of proteins. The accuracy of the simple and generalised Karplus relations is investigated using side-chain structural and {sup 3}J{sub {alpha}{beta}}-coupling data for three different proteins, Plastocyanin, Lysozyme, and FKBP, for which such data are available. The results show that the widely used Karplus relations are only a rough estimate for the relation between {sup 3}J{sub {alpha}{beta}}-couplings and the corresponding {chi}{sub 1}-angle in proteins.

  13. Roles of Pauli correlations, channel couplings, and shake-off in ion-induced KL/sup v/ and K2L/sup v/ multiple-vacancy production

    International Nuclear Information System (INIS)

    Becker, R.L.; Ford, A.L.; Reading, J.F.

    1983-01-01

    Cross sections for target K-plus-L-shell multiple-vacancy production by ions can be inferred from experimental measurements of K x-ray and Auger satellite intensities. The theory of K/sup n/L/sup v/ multiple-vacancy distributions has been generalized from the single-particle model (the statistically independent electron approximation) to the independent Fermi particle model. The Pauli correlations (electron exchange terms) are found to nearly cancel in many cases because of a tendency toward random phases. This results in the first quantal demonstration that the vacancy distribution is nearly binomial (but slightly narrower). Calculations have been generalized from the traditional first-order approximations to unitary approximations (first Magnus and coupled-channels) which correctly predict the saturation of the mean vacancy probability with increasing projectile charge. The recent availability of satellite and hypersatellite data for the same collision system makes possible the beginning of an investigation of the effects of increased removal energies and increased shaking in hypersatellites (K 2 L/sup v/) as compared with satellites. We review our unified treatment of ion-plus-shaking induced amplitudes for L-vacancy production accompanying ion-generated K-holes. Calculations for C 6+ + Ne satellite and hypersatellite vacancy distributions are presented

  14. A linearization of quantum channels

    Science.gov (United States)

    Crowder, Tanner

    2015-06-01

    Because the quantum channels form a compact, convex set, we can express any quantum channel as a convex combination of extremal channels. We give a Euclidean representation for the channels whose inverses are also valid channels; these are a subset of the extreme points. They form a compact, connected Lie group, and we calculate its Lie algebra. Lastly, we calculate a maximal torus for the group and provide a constructive approach to decomposing any invertible channel into a product of elementary channels.

  15. Spin-spin interaction between polarized neutrons and polarized 27Al, 59Co, and 93Nb from dispersive optical model and coupled-channel analyses

    International Nuclear Information System (INIS)

    Nagadi, M.M.; Weisel, G.J.; Walter, R.L.; Delaroche, J.P.; Romain, P.

    2004-01-01

    Coupled-channel and dispersive-optical model analyses of published neutron scattering and reaction data for 27 Al, 59 Co, and 93 Nb at incident energies between 0.1 and 80 MeV have been performed. The resulting potentials are used to place constraints on the determination of the spin-spin interaction from published spin-spin cross-section measurements. For the three nuclei, the strength of the central real spin-spin potential, which was taken to have a surface plus volume shape, was found to be small. Volume integrals for this central potential component were determined to be in the 4-7 MeV fm 3 range and to decrease somewhat as mass number increases

  16. Coupled-reaction-channel analysis of the (d,6Li) reaction on 24Mg and 26Mg to low-lying states

    International Nuclear Information System (INIS)

    Oelert, W.

    1986-01-01

    Experimental spectroscopic factors of the alpha-transfer reaction on nuclei of the sd-shell show rather strong inconsistencies and scatter much more strongly than explainable by the quoted errors. The poorer the quality of agreement between experimental and theoretical angular distribution shapes, the more inconsistent the comparison of spectroscopic factors either between different experiments or between theory and experiment. In view of the strong deformation of nuclei in the lower part of the sd-shell, higher-order reaction mechanisms are expected. A coupled-reaction-channel analysis for the transitions to the 0 + , 2 + , and 4 + states of the ground-state bands in 20 Ne and 22 Ne excited via the (d, 6 Li) reaction yields good agreement between experimental and theoretical angular distribution shapes as well as spectroscopic information. (orig.)

  17. Coupled channel analysis of the 142Ce (α,α)142Ce* reaction: study of a vibrational-rotational transition nucleus

    International Nuclear Information System (INIS)

    Appoloni, C.R.

    1983-01-01

    The angular distribution of the elastic and inelastic scattering of a particles corresponding to the excitation of the low-lying collective states of 142 Ce were measured at an incident energy of 18.0 MeV. The angular distribution of the following excited states were obtained: 641, 1.219, 1.450, 1.536, 1.653, 1.742, 2.004, 2.043, 2.114, 2.125, 2.279, 2.364, 2.542, 2.604 e 3.067 MeV. The angular distributions of the ground state and the first six excited states were analysed within the flamework of the Anharmonic Vibrational and Symmetric Rotational Models, with the Coupled Channel Theory. The Anharmonic Vibrational Model gave the best and most complete description of the experimental data. The wave functions and the deformation parameters of the analysed states were determined. (Author) [pt

  18. FIFRELIN - TRIPOLI-4® coupling for Monte Carlo simulations with a fission model. Application to shielding calculations

    Science.gov (United States)

    Petit, Odile; Jouanne, Cédric; Litaize, Olivier; Serot, Olivier; Chebboubi, Abdelhazize; Pénéliau, Yannick

    2017-09-01

    TRIPOLI-4® Monte Carlo transport code and FIFRELIN fission model have been coupled by means of external files so that neutron transport can take into account fission distributions (multiplicities and spectra) that are not averaged, as is the case when using evaluated nuclear data libraries. Spectral effects on responses in shielding configurations with fission sampling are then expected. In the present paper, the principle of this coupling is detailed and a comparison between TRIPOLI-4® fission distributions at the emission of fission neutrons is presented when using JEFF-3.1.1 evaluated data or FIFRELIN data generated either through a n/g-uncoupled mode or through a n/g-coupled mode. Finally, an application to a modified version of the ASPIS benchmark is performed and the impact of using FIFRELIN data on neutron transport is analyzed. Differences noticed on average reaction rates on the surfaces closest to the fission source are mainly due to the average prompt fission spectrum. Moreover, when working with the same average spectrum, a complementary analysis based on non-average reaction rates still shows significant differences that point out the real impact of using a fission model in neutron transport simulations.

  19. P-channel differential multiple-time programmable memory cells by laterally coupled floating metal gate fin field-effect transistors

    Science.gov (United States)

    Wang, Tai-Min; Chien, Wei-Yu; Hsu, Chia-Ling; Lin, Chrong Jung; King, Ya-Chin

    2018-04-01

    In this paper, we present a new differential p-channel multiple-time programmable (MTP) memory cell that is fully compatible with advanced 16 nm CMOS fin field-effect transistors (FinFET) logic processes. This differential MTP cell stores complementary data in floating gates coupled by a slot contact structure, which make different read currents possible on a single cell. In nanoscale CMOS FinFET logic processes, the gate dielectric layer becomes too thin to retain charges inside floating gates for nonvolatile data storage. By using a differential architecture, the sensing window of the cell can be extended and maintained by an advanced blanket boost scheme. The charge retention problem in floating gate cells can be improved by periodic restoring lost charges when significant read window narrowing occurs. In addition to high programming efficiency, this p-channel MTP cells also exhibit good cycling endurance as well as disturbance immunity. The blanket boost scheme can remedy the charge loss problem under thin gate dielectrics.

  20. Coupling of atom-by-atom calculations of extended defects with B kick-out equations: application to the simulation of boron ted

    International Nuclear Information System (INIS)

    Lampin, E.; Cristiano, F.; Lamrani, Y.; Colombeau, B.

    2004-01-01

    We present simulations of B TED based on a complete calculation of the extended defect growth/shrinkage during annealing. The Si self-interstitial supersaturation calculated at the extended defect depth is coupled to the set of equations for the B kick-out diffusion through a generation/recombination term in the diffusion equation of the Si self-interstitials. The simulations are compared to the measurements performed on a Si wafer containing several B marker layers, where the amount of TED varies from one peak to the other. The good agreement obtained on this experiment is very promising for the application of these calculations to the case of ultra-shallow B + implants

  1. Measurement of cross sections and couplings of the Higgs Boson in bosonic decay channels with the ATLAS detector

    CERN Document Server

    Manzoni, Stefano; The ATLAS collaboration

    2018-01-01

    The precise measurement of the properties of the Higgs boson is one of the main goal of the physics research at the LHC. The presentation shows the new results achieved by the ATLAS collaboration in the bosonic Higgs decay channels ($H\\rightarrow\\gamma\\gamma$, $H\\rightarrow ZZ^∗$, $H\\rightarrow WW^∗$) using 36 fb$^{−1}$ of proton-proton collision data recorded at $\\sqrt{s}=13$ TeV during the 2015 and 2016. Cross-section measurements for the production of a Higgs boson through gluon-gluon fusion, vector-boson fusion, and in association with a vector boson or a top-quark pair are reported. The signal strength, defined as the ratio of the observed to the expected signal yield, is measured for each of these production processes as well as inclusively. Moreover measurements of simplified template cross sections, designed to quantify the different Higgs boson production processes in specific regions of phase space, are reported. Finally the presentation shows the measurement of the fiducial cross-section of t...

  2. Measurement of WW/WZ production in semileptonic decay channels and search for anomalous gauge couplings with the ATLAS detector at 8 TeV

    CERN Document Server

    ATLAS Collaboration; The ATLAS collaboration

    2017-01-01

    The measurements of the production of two massive vector gauge bosons represent an important test of the Standard Model of particle physics since they probe the structure of the triple gauge boson couplings as well as test of higher-order calculations in quantum chromodynamics. In this talk, a new measurement of the production of WW or WZ boson pairs with one W decaying leptonically and one W or Z decaying hadronically is presented. The cross-section is measured in proton-proton collision data taken with the ATLAS detector at a center-of-mass energy of 8 TeV. The hadronic boson decay is reconstructed in two ways: as two resolved small-radius jets, and as a single large-radius jet. The transverse-momentum distribution of the hadronically-decaying boson is used to search for new physics, proving limits on anomalous triple gauge couplings.

  3. Effects of Secondary Circuit Modeling on Results of Pressurized Water Reactor Main Steam Line Break Benchmark Calculations with New Coupled Code TRAB-3D/SMABRE

    International Nuclear Information System (INIS)

    Daavittila, Antti; Haemaelaeinen, Anitta; Kyrki-Rajamaeki, Riitta

    2003-01-01

    All of the three exercises of the Organization for Economic Cooperation and Development/Nuclear Regulatory Commission pressurized water reactor main steam line break (PWR MSLB) benchmark were calculated at VTT, the Technical Research Centre of Finland. For the first exercise, the plant simulation with point-kinetic neutronics, the thermal-hydraulics code SMABRE was used. The second exercise was calculated with the three-dimensional reactor dynamics code TRAB-3D, and the third exercise with the combination TRAB-3D/SMABRE. VTT has over ten years' experience of coupling neutronic and thermal-hydraulic codes, but this benchmark was the first time these two codes, both developed at VTT, were coupled together. The coupled code system is fast and efficient; the total computation time of the 100-s transient in the third exercise was 16 min on a modern UNIX workstation. The results of all the exercises are similar to those of the other participants. In order to demonstrate the effect of secondary circuit modeling on the results, three different cases were calculated. In case 1 there is no phase separation in the steam lines and no flow reversal in the aspirator. In case 2 the flow reversal in the aspirator is allowed, but there is no phase separation in the steam lines. Finally, in case 3 the drift-flux model is used for the phase separation in the steam lines, but the aspirator flow reversal is not allowed. With these two modeling variations, it is possible to cover a remarkably broad range of results. The maximum power level reached after the reactor trip varies from 534 to 904 MW, the range of the time of the power maximum being close to 30 s. Compared to the total calculated transient time of 100 s, the effect of the secondary side modeling is extremely important

  4. Sensitivity of neutron scattering properties to the coupling to giant resonances

    International Nuclear Information System (INIS)

    Delaroche, J.P.; Guss, P.P.; Floyd, C.E.; Walter, R.L.; Tornow, W.

    1983-01-01

    Extended coupled channels calculations have been performed for neutron elastic and inelastic cross sections and analyzing powers for vibrational nuclei with 40 208 Pb and 12 MeV results for 40 Ca are illustrated here

  5. Required cavity HOM deQing calculated from probability estimates of coupled bunch instabilities in the APS ring

    International Nuclear Information System (INIS)

    Emery, L.

    1993-01-01

    A method of determining the deQing requirement of individual cavity higher-order modes (HOM) for a multi-cavity RF system is presented and applied to the APS ring. Since HOM resonator frequency values are to some degree uncertain, the HOM frequencies should be regarded as random variables in predicting the stability of the coupled bunch beam modes. A Monte Carlo simulation provides a histogram of the growth rates from which one obtains an estimate of the probability of instability. The damping of each HOM type is determined such that the damping effort is economized, i.e. no single HOM dominates the specified growth rate histogram

  6. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    International Nuclear Information System (INIS)

    Zarycz, M. Natalia C.; Provasi, Patricio F.; Sauer, Stephan P. A.

    2015-01-01

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH 4 , NH 3 , H 2 O, SiH 4 , PH 3 , SH 2 , C 2 H 2 , C 2 H 4 , and C 2 H 6 . The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states

  7. On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

    Energy Technology Data Exchange (ETDEWEB)

    Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

    2015-12-28

    It is investigated, whether the number of excited (pseudo)states can be truncated in the sum-over-states expression for indirect spin-spin coupling constants (SSCCs), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections of the Polarization Propagator (IPPP-CLOPPA) approach to analyzing SSCCs in terms of localized orbitals. As a test set we have studied the nine simple compounds, CH{sub 4}, NH{sub 3}, H{sub 2}O, SiH{sub 4}, PH{sub 3}, SH{sub 2}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The excited (pseudo)states were obtained from time-dependent density functional theory (TD-DFT) calculations with the B3LYP exchange-correlation functional and the specialized core-property basis set, aug-cc-pVTZ-J. We investigated both how the calculated coupling constants depend on the number of (pseudo)states included in the summation and whether the summation can be truncated in a systematic way at a smaller number of states and extrapolated to the total number of (pseudo)states for the given one-electron basis set. We find that this is possible and that for some of the couplings it is sufficient to include only about 30% of the excited (pseudo)states.

  8. Exchange coupling and magnetic anisotropy in a family of bipyrimidyl radical-bridged dilanthanide complexes: density functional theory and ab initio calculations.

    Science.gov (United States)

    Zhang, Yi-Quan; Luo, Cheng-Lin; Zhang, Qiang

    2014-05-05

    The origin of the magnetic anisotropy energy barriers in a series of bpym(-) (bpym = 2,2'-bipyrimidine) radical-bridged dilanthanide complexes [(Cp*2Ln)2(μ-bpym)](+) [Cp* = pentamethylcyclopentadienyl; Ln = Gd(III) (1), Tb(III) (2), Dy(III) (3), Ho(III) (4), Er(III) (5)] has been explored using density functional theory (DFT) and ab initio methods. DFT calculations show that the exchange coupling between the two lanthanide ions for each complex is very weak, but the antiferromagnetic Ln-bpym(-) couplings are strong. Ab initio calculations show that the effective energy barrier of 2 or 3 mainly comes from the contribution of a single Tb(III) or Dy(III) fragment, which is only about one third of a single Ln energy barrier. For 4 or 5, however, both of the two Ho(III) or Er(III) fragments contribute to the total energy barrier. Thus, it is insufficient to only increase the magnetic anisotropy energy barrier of a single Ln ion, while enhancing the Ln-bpym(-) couplings is also very important. Copyright © 2014 Wiley Periodicals, Inc.

  9. Heat Source Characterization In A TREAT Fuel Particle Using Coupled Neutronics Binary Collision Monte-Carlo Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Schunert, Sebastian; Schwen, Daniel; Ghassemi, Pedram; Baker, Benjamin; Zabriskie, Adam; Ortensi, Javier; Wang, Yaqi; Gleicher, Frederick; DeHart, Mark; Martineau, Richard

    2017-04-01

    This work presents a multi-physics, multi-scale approach to modeling the Transient Test Reactor (TREAT) currently prepared for restart at the Idaho National Laboratory. TREAT fuel is made up of microscopic fuel grains (r ˜ 20µm) dispersed in a graphite matrix. The novelty of this work is in coupling a binary collision Monte-Carlo (BCMC) model to the Finite Element based code Moose for solving a microsopic heat-conduction problem whose driving source is provided by the BCMC model tracking fission fragment energy deposition. This microscopic model is driven by a transient, engineering scale neutronics model coupled to an adiabatic heating model. The macroscopic model provides local power densities and neutron energy spectra to the microscpic model. Currently, no feedback from the microscopic to the macroscopic model is considered. TREAT transient 15 is used to exemplify the capabilities of the multi-physics, multi-scale model, and it is found that the average fuel grain temperature differs from the average graphite temperature by 80 K despite the low-power transient. The large temperature difference has strong implications on the Doppler feedback a potential LEU TREAT core would see, and it underpins the need for multi-physics, multi-scale modeling of a TREAT LEU core.

  10. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

    Energy Technology Data Exchange (ETDEWEB)

    Křístková, Anežka; Malkin, Vladimir G. [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Komorovsky, Stanislav; Repisky, Michal [Centre for Theoretical and Computational Chemistry, University of Tromsø - The Arctic University of Norway, N-9037 Tromsø (Norway); Malkina, Olga L., E-mail: olga.malkin@savba.sk [Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia); Department of Inorganic Chemistry, Comenius University, Bratislava (Slovakia)

    2015-03-21

    In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.

  11. Vibronic coupling in molecular crystals: A Franck-Condon Herzberg-Teller model of H-aggregate fluorescence based on quantum chemical cluster calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wykes, M., E-mail: mikewykes@gmail.com; Parambil, R.; Gierschner, J. [Madrid Institute for Advanced Studies, IMDEA Nanoscience, Calle Faraday 9, Campus Cantoblanco, 28049 Madrid (Spain); Beljonne, D. [Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons (Belgium)

    2015-09-21

    Here, we present a general approach to treating vibronic coupling in molecular crystals based on atomistic simulations of large clusters. Such clusters comprise model aggregates treated at the quantum chemical level embedded within a realistic environment treated at the molecular mechanics level. As we calculate ground and excited state equilibrium geometries and vibrational modes of model aggregates, our approach is able to capture effects arising from coupling to intermolecular degrees of freedom, absent from existing models relying on geometries and normal modes of single molecules. Using the geometries and vibrational modes of clusters, we are able to simulate the fluorescence spectra of aggregates for which the lowest excited state bears negligible oscillator strength (as is the case, e.g., ideal H-aggregates) by including both Franck-Condon (FC) and Herzberg-Teller (HT) vibronic transitions. The latter terms allow the adiabatic excited state of the cluster to couple with vibrations in a perturbative fashion via derivatives of the transition dipole moment along nuclear coordinates. While vibronic coupling simulations employing FC and HT terms are well established for single-molecules, to our knowledge this is the first time they are applied to molecular aggregates. Here, we apply this approach to the simulation of the low-temperature fluorescence spectrum of para-distyrylbenzene single-crystal H-aggregates and draw comparisons with coarse-grained Frenkel-Holstein approaches previously extensively applied to such systems.

  12. Relativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernel

    International Nuclear Information System (INIS)

    Křístková, Anežka; Malkin, Vladimir G.; Komorovsky, Stanislav; Repisky, Michal; Malkina, Olga L.

    2015-01-01

    In this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method

  13. Coupled 3D neutronic and thermohydraulic calculations for a compact fuel element with disperse UMo fuel at FRM II

    International Nuclear Information System (INIS)

    Breitkreutz, H.; Roehrmoser, A.; Petry, W.

    2010-01-01

    The newly developed X 2 program system is intended to be used for high-detail 3D calculations on compact research reactor cores. Using this system, the efforts to calculate scenarios for a new fuel element for FRM II using disperse UMo (8wt% Mo, 50% enrichment) are continued. By now, a radial symmetric core model with averaged built-in components for the D 2 O tank is used. Two different scenarios are compared: The minimum fuel density of 7.5 g U/cm 3 and 8.0 g U/cm 3 with 60 days cycle length. In addition, two 'flux loss compensating' scenarios based on 8.0 g U/cm 3 with 10% higher power/longer reactor cycles are regarded. (author)

  14. Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches

    Science.gov (United States)

    Abe, M.; Prasannaa, V. S.; Das, B. P.

    2018-03-01

    Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (e EDM ), in order to explore physics beyond the standard model, requires a synergy of molecular experiment and theory. Recent advances in experiment in this field have motivated us to implement a finite-field coupled-cluster (FFCC) approach. This work has distinct advantages over the theoretical methods that we had used earlier in the analysis of e EDM searches. We used relativistic FFCC to calculate molecular properties of interest to e EDM experiments, that is, the effective electric field (Eeff) and the permanent electric dipole moment (PDM). We theoretically determine these quantities for the alkaline-earth monofluorides (AEMs), the mercury monohalides (Hg X ), and PbF. The latter two systems, as well as BaF from the AEMs, are of interest to e EDM searches. We also report the calculation of the properties using a relativistic finite-field coupled-cluster approach with single, double, and partial triples' excitations, which is considered to be the gold standard of electronic structure calculations. We also present a detailed error estimate, including errors that stem from our choice of basis sets, and higher-order correlation effects.

  15. Analysis of the KROTOS KFC test by coupling X-Ray image analysis and MC3D calculations

    Energy Technology Data Exchange (ETDEWEB)

    Brayer, C.; Charton, A.; Grishchenko, D.; Fouquart, P.; Bullado, Y.; Compagnon, F.; Correggio, P.; Cassiaut-Louis, N.; Piluso, P. [Commissariat a l' Energie Atomique et Aux Energies Alternatives, CEA Cadarache, DEN, F-13108 Saint-Paul-Les-Durance (France)

    2012-07-01

    During a hypothetical severe accident sequence in a Pressurized Water Reactor (PWR), the hot molten materials (corium) issuing from the degraded reactor core may generate a steam explosion if they come in contact with water and may damage the structures and threaten the reactor integrity. The SERENA program is an international OECD project that aims at helping the understanding of this phenomenon also called Fuel Coolant Interaction (FCI) by providing data. CEA takes part in this program by performing tests in its KROTOS facility where steam explosions using prototypic corium can be triggered. Data about the different phases in the premixing are extracted from the KROTOS X-Ray radioscopy images by using KIWI software (KROTOS Image analysis of Water-corium Interaction) currently developed by CEA. The MC3D code, developed by IRSN, is a thermal-hydraulic multiphase code mainly dedicated to FCI studies. It is composed of two applications: premixing and explosion. An overall FCI calculation with MC3D requires a premixing calculation followed by an explosion calculation. The present paper proposes an alternative approach in which all the features of the premixing are extracted from the X-Ray pictures using the KIWI software and transferred to an MC3D dataset for a direct simulation of the explosion. The main hypothesis are discussed as well as the first explosion results obtained with MC3D for the KROTOS KFC test. These results are rather encouraging and are analyzed on the basis of comparisons with the experimental data. (authors)

  16. Analysis of the KROTOS KFC test by coupling X-Ray image analysis and MC3D calculations

    International Nuclear Information System (INIS)

    Brayer, C.; Charton, A.; Grishchenko, D.; Fouquart, P.; Bullado, Y.; Compagnon, F.; Correggio, P.; Cassiaut-Louis, N.; Piluso, P.

    2012-01-01

    During a hypothetical severe accident sequence in a Pressurized Water Reactor (PWR), the hot molten materials (corium) issuing from the degraded reactor core may generate a steam explosion if they come in contact with water and may damage the structures and threaten the reactor integrity. The SERENA program is an international OECD project that aims at helping the understanding of this phenomenon also called Fuel Coolant Interaction (FCI) by providing data. CEA takes part in this program by performing tests in its KROTOS facility where steam explosions using prototypic corium can be triggered. Data about the different phases in the premixing are extracted from the KROTOS X-Ray radioscopy images by using KIWI software (KROTOS Image analysis of Water-corium Interaction) currently developed by CEA. The MC3D code, developed by IRSN, is a thermal-hydraulic multiphase code mainly dedicated to FCI studies. It is composed of two applications: premixing and explosion. An overall FCI calculation with MC3D requires a premixing calculation followed by an explosion calculation. The present paper proposes an alternative approach in which all the features of the premixing are extracted from the X-Ray pictures using the KIWI software and transferred to an MC3D dataset for a direct simulation of the explosion. The main hypothesis are discussed as well as the first explosion results obtained with MC3D for the KROTOS KFC test. These results are rather encouraging and are analyzed on the basis of comparisons with the experimental data. (authors)

  17. Coupled calculation of external heat transfer and material temperatures of convection-cooled turbine blades. Final report; Gekoppelte Berechnung des aeusseren Waermeuebergangs und der Materialtemperaturen konvektionsgekuehlter Turbinenschaufeln. Abschlussbericht

    Energy Technology Data Exchange (ETDEWEB)

    Heselhaus, A.

    1997-05-01

    In this work a hybrid program system consisting of a 3D finite-volume Navier-Stokes flow solver and a 3D finite-element heat conduction solver has been developed. It enables the coupled calculation of structure temperatures in diabatic solid/fluid configurations. The grids of both the finite element and the finite volume computational domain may be completely independent. The coupled program fully resolves the thermal interaction between heat transfer and the resulting material temperatures. The developed coupling algorithm is numerically stable, conservative and works without the need to define ambient temperatures in the flowfield. This allows for the simulation of any solid/fluid configuration. When simulating combined blade/endwall cooling or filmcooling, only a coupled procedure is capable to completely account for the interaction between all relevant thermal parameters. It is found that the coupled calculation of convective cooling in a realistic guide vane leads locally to 45 K higher and 107 K lower blade temperatures than the uncoupled calculation. This shows that accounting for the thermal interaction between the flow and the structure offers both potential to save cooling air and a lower margin of safety when designing cooling systems close to the thermal limits of the blade material. (orig.) [Deutsch] Im Rahmen der vorliegenden Arbeit wurde ein Verfahren zur Berechnung der Temperaturverteilung in diabat umstroemten Koerpern entwickelt, bei dem ein 3D-Finite Volumen Navier-Stokes Stroemungsloeser und ein 3D-Finite Elemente Waermeleitungsloeser zu einem hybriden Programmsystem gekoppelt werden. Dabei besteht die Moeglichkeit, voellig unabhaengige Rechennetze fuer Stroemung und Struktur zu verwenden. Mit dem gekoppelten Verfahren kann die Wechselwirkung zwischen resultierenden Materialtemperaturen und dem davon rueck-beeinflussten Waermeuebergang beruecksichtigt werden. Weiterhin ist der hier entwickelte, stabile und konservative Kopplungsalgorithmus nicht

  18. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

    Science.gov (United States)

    Datta, Dipayan; Kossmann, Simone; Neese, Frank

    2016-09-01

    The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the

  19. Comparison between phase shift derived and exactly calculated nucleon--nucleon interaction matrix elements

    International Nuclear Information System (INIS)

    Gregersen, A.W.

    1977-01-01

    A comparison is made between matrix elements calculated using the uncoupled channel Sussex approach to second order in DWBA and matrix elements calculated using a square well potential. The square well potential illustrated the problem of the determining parameter independence balanced with the concept of phase shift difference. The super-soft core potential was used to discuss the systematics of the Sussex approach as a function of angular momentum as well as the relation between Sussex generated and effective interaction matrix elements. In the uncoupled channels the original Sussex method of extracting effective interaction matrix elements was found to be satisfactory. In the coupled channels emphasis was placed upon the 3 S 1 -- 3 D 1 coupled channel matrix elements. Comparison is made between exactly calculated matrix elements, and matrix elements derived using an extended formulation of the coupled channel Sussex method. For simplicity the potential used is a nonseparable cut-off oscillator. The eigenphases of this potential can be made to approximate the realistic nucleon--nucleon phase shifts at low energies. By using the cut-off oscillator test potential, the original coupled channel Sussex method of determining parameter independence was shown to be incapable of accurately reproducing the exact cut-off oscillator matrix elements. The extended Sussex method was found to be accurate to within 10 percent. The extended method is based upon more general coupled channel DWBA and a noninfinite oscillator wave function solution to the cut-off oscillator auxiliary potential. A comparison is made in the coupled channels between matrix elements generated using the original Sussex method and the extended method. Tables of matrix elements generated using the original uncoupled channel Sussex method and the extended coupled channel Sussex method are presented for all necessary angular momentum channels

  20. Magnetism of Ba4Ru3O10 revealed by density functional calculations: Structural trimers behaving as coupled magnetic dimers

    Science.gov (United States)

    Saul, Andres; Radtke, Guillaume; Klein, Yannick; Rousse, Gwenaelle

    2013-03-01

    From a simple ionic picture, the only magnetically active ions in this compound are the three Ru4+ atoms which form trimers of faced shared RuO6 octahedral. The Ru atom in the middle of the trimer (named Ru(1)) is cristallographically inequivalent to the ones at the corners (named Ru(2)). A naïve analysis of the magnetic properties of this compound compatible with the expected low spin magnetic configuration of the Ru ions would predict a complicate magnetic order at low temperature involving the Ru(1) and Ru(2) ions and a high temperature susceptibility corresponding to three S=1 ions per unit cell. In spite of that, we demonstrate in this work, from density functional calculations, that under the influence of Ru-Ru covalent bonding, the structural trimers behave in an extended range of temperature from 0 to 600K, as strong (S = 1) antiferromagnetic dimers. Our calculations of the effective exchange interactions show a strong intra-dimer interaction and a weaker inter-dimer one which explains the antiferromagnetic order observed below TN = 105 K and the magnetic susceptibility in the intermediate and high temperature range (from TN=105K up to 612 K).