Coupled-channels optical calculation of positron-hydrogen resonances
Institute of Scientific and Technical Information of China (English)
Yu Rong-Mei; Zhou Ya-Jun; Jiao Li-Guang; Cheng Yong-Jun
2012-01-01
An application of the coupled-channels optical method is given for the energy-dependent phenomena of positronhydrogen resonances below the n =2 excitation threshold.The equivalent local optical potential is used to account for the target polarization and positronium formation.The calculation includes 9 explicitly physical coupled channels.The lowest S-wave resonance energy position and new resonances are found.Angular dependence of the cross section in the resonance region are investigated.
Indian Academy of Sciences (India)
O Scholten; A Usov
2010-08-01
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 reactions that are described. In addition, the imaginary parts of the amplitude, which are related through the optical theorem, to total cross-sections, are directly reflected in certain polarization observables. Performing a full coupled-channel calculation thus offers the possibility to implement the maximum number of constraints. The drawback one is faced with is to arrive at a simultaneous fit of a large number of reaction channels. While some of the parameters are common to many reactions, one is still faced with the challenge to optimize a large number of parameters in a highly non-linear calculation. Here we show that such an approach is possible and present some results for photoinduced strangeness production.
Present status of coupled-channels calculations for heavy-ion subbarrier fusion reactions
Hagino, K
2015-01-01
The coupled-channels method has been a standard tool in analyzing heavy-ion fusion reactions at energies around the Coulomb barrier. We investigate three simplifications usually adopted in the coupled-channels calculations. These are i) the exclusion of non-collective excitations, ii) the assumption of coordinate independent coupling strengths, and iii) the harmonic oscillator approximation for multi-phonon excitations. In connection to the last point, we propose a novel microscopic method based on the beyond-mean-field approach in order to take into account the anharmonic effects of collective vibrations.
Coupled-channel calculations of K-shell ionisation in asymmetric collision systems
Energy Technology Data Exchange (ETDEWEB)
Mehler, G.; Greiner, W.; Soff, G.
1987-06-28
Theoretical results on K-shell ionisation for a variety of asymmetric collision systems are reported. The calculated ionisation 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. The effects of different matrix elements are discussed, e.g. continuum-continuum couplings. The binding effect is inherently contained in the present approach and described in a dynamical way.
Nobre, G P A; Escher, J E; Thompson, I J; Dupuis, M; Terasaki, J; Engel, J
2010-01-01
A microscopic calculation of the reaction cross-section for nucleon-nucleus scattering has been performed by explicitly coupling the elastic channel to all particle-hole (p-h) excitation states in the target and to all one-nucleon pickup channels. The p-h states may be regarded as doorway states through which the flux flows to more complicated configurations, and subsequently to long-lived compound nucleus resonances. Target excitations for 40,48Ca, 58Ni, 90Zr and 144Sm were described in a QRPA framework using a Skyrme functional. Reaction cross sections calculated in this approach were compared to predictions of a fitted optical potential and to experimental data, reaching very good agreement. Couplings between inelastic states were found to be negligible, while the couplings to pickup channels contribute significantly. For the first time observed reaction cross-sections are completely accounted for by explicit channel coupling, for incident energies between 10 and 40 MeV.
Minomo, Kosho; Ogata, Kazuyuki
2015-01-01
We analyze $^{16}$O-$^{16}$O and $^{12}$C-$^{12}$C scattering with the microscopic coupled-channels method and investigate the coupled-channels and three-nucleon-force (3NF) effects on elastic and inelastic cross sections. In the microscopic coupled-channels calculation, the Melbourne g-matrix interaction modified according to the chiral 3NF effects is used. It is found that the coupled-channels and 3NF effects additively change both the elastic and inelastic cross sections. As a result, the coupled-channels calculation including the 3NF effects significantly improves the agreement between the theoretical results and the experimental data. The incident-energy dependence of the coupled-channels and 3NF effects is also discussed.
Four-body continuum-discretized coupled-channels calculations applied to {sup 6}He reactions
Energy Technology Data Exchange (ETDEWEB)
Rodriguez-Gallardo, M. [Consejo Superior de Investigaciones Cientificas (CSIC), Madrid (Spain). Inst. de Estructura de la Materia; Arias, J.M.; Gomez-Camacho, J.M.; Moro, A.M. [Universidad de Sevilla (Spain). Dept. de Fisica Atomica, Molecular y Nuclear; Thompson, I.J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical Science Directorate; Tostevin, J.A. [University of Surrey, Guildford (United Kingdom). Dept. of Physics
2010-07-01
Full text. The scattering of a weakly bound three-body system by a target is discussed. The continuum-discretized coupled-channels (CDCC) framework, recently extended to four-body reactions (three-body projectile plus target), is used for the scattering calculations. Two different methods are used to discretized the three-body continuum of the projectile. In the first case, we make use of a Pseudo-State (PS) method in which the states of the projectile are represented by the eigenstates of its internal Hamiltonian in a truncated basis of square-integrable functions. In particular, we use the transformed harmonic oscillator (THO) method, in which the PS basis is obtained by applying a local scale transformation to the Harmonic Oscillator basis. In the second case, we applied the binning procedure that has just been extended to three-body projectiles. This discretization method requires to calculate first the true continuum of the projectile and then this continuum is discretized making bins or packages of energy. This has been the method used for many years in standard three-body (two-body projectile plus target) CDCC calculations. Its extension to three-body projectiles uses the eigenchannel expansion of the three-body S-matrix. We applied this formalism to several reactions induced by the Borromean nucleus {sup 6}He at different energies, namely {sup 6}He+{sup 9}Be at 16.2 MeV, {sup 6}He+{sup 64}Zn at 13.6 MeV, {sup 6}He+{sup 120}Sn at 17.4 MeV, and {sup 6}He+{sup 208}Pb at 22 MeV. Four-body CDCC calculations for elastic and breakup observables are presented for these reactions comparing both discretization methods, THO and binning. The effect of the mass of the target, which is clearly related to the influence of Coulomb couplings, is investigated. The elastic cross sections are also compared to existing experimental data. (author)
Modern Dynamical Coupled-Channels Calculations for Extracting and Understanding the Nucleon Spectrum
Kamano, Hiroyuki
2016-01-01
We give an overview of recent progress in the spectroscopic study of nucleon resonances within the dynamical coupled-channels analysis of meson-production reactions. The important role of multichannel reaction dynamics in understanding various properties of nucleon resonances is emphasized.
Two-dimensional coupled fluid and electrodynamic calculations for a MHD DCW channel with slag layers
Liu, B. L.
1982-01-01
A fully coupled, two dimensional numerical method of modeling linear, coal-fired MHD generators is developed for the case of a plasma flow bounded by a slag layer on the channel walls. The governing partial differential equations for the plasma flow, slag layer and electrodynamics are presented and their coupling discussed. An iterative, numerical procedure employing non-uniform computational meshes and appropriate tridiagonal matrix solution schemes for the equations is presented. The method permits the investigation of the mutual plasma flow-slag layer development for prescribed wall temperatures, electrode geometry, slag properties and channel loading. In particular, the slag layer-plasma interface properties which require prior specification in an uncoupled analysis comprise part of the solution in the present approach. Results are presented for a short diagonally connected generator channel and include contour plots of the electric potential and current stream function as well as transverse and axial profiles of pertinent plasma properties. The results indicate that a thin electrode slag layer can be maintained in the presence of reasonable current density levels.
Coupled channel Faddeev calculations of a K-bar N{pi} quasibound state
Energy Technology Data Exchange (ETDEWEB)
Gal, A., E-mail: avragal@vms.huji.ac.il [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Garcilazo, H., E-mail: humberto@esfm.ipn.mx [Escuela Superior de Fisica y Matematicas, Instituto Politecnico Nacional, Edificio 9, 07738 Mexico D.F. (Mexico)
2011-08-01
The K-bar N{pi} system is studied using separable interactions fitted to data available on the s-wave K-bar N-{pi}Y subsystem and the p-wave {pi}N, {pi}Y, {pi}{pi} and {pi}K-bar subsystems. Three-body K-bar N{pi}-{pi}Y{pi} coupled channel Faddeev equations with relativistic kinematics are solved in search for poles in the complex energy plane. A K-bar N{pi} quasibound pole with quantum numbers I(J{sup P})=1(3/2{sup -}) is found near and below the K-bar N{pi} threshold, its precise location depending sensitively on the poorly known shape of the p-wave {pi}Y interaction. This K-bar N{pi} quasibound state suggests the existence of a D{sub 13{Sigma}} resonance with width about 60 MeV near threshold (M{approx}1570 MeV), excluding meson absorption contributions.
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'.
Energy Technology Data Exchange (ETDEWEB)
Sukhovitskii, E.Sh.; Porodzinskii, Y.V.; Iwamoto, Osamu; Chiba, Satoshi; Shibata, Keiichi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment
1998-05-01
Program OPTMAN has been developed to be a tool for optical model calculations and employed in nuclear data evaluation at Radiation Physics and Chemistry Problems Institute. The code had been continuously improved to incorporate a number of options for more than twenty years. For the last three years it was successfully applied for evaluation of minor actinides nuclear data for a contract with International Science and Technology Center with Japan as the financing party. This code is now installed on the PC and UNIX work station by the authors at Nuclear Data Center of JAERI as well as program SHEMMAN which is used for the determination of nuclear Hamiltonian parameters. This report is intended as a brief manual of these codes for the users at JAERI. (author)
Comparison of the coupled-channel calculation with the WKB method for α-decay fine structure
Ni, Dongdong; Ren, Zhongzhou
2013-05-01
The α-decay fine structures in heavy deformed even-even and odd-mass nuclei are investigated using the newly developed multichannel cluster model (MCCM) and the WKB barrier penetration formalism. The MCCM is based on the coupled-channel Schrödinger equation with outgoing wave boundary conditions. For even-even nuclei, the two methods yield comparable results concerning the branching ratios for 0+ and 2+ states but the WKB formula fails in reproducing the branching ratios for excited 4+ states. For odd-mass nuclei, it is hard to use the WKB formula to interpret the unexpected behavior BRI+1 >BRI while the MCCM succeeds. These emphasize that the coupling effects of decay channels cannot be ignored in describing the α-decay fine structure.
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)
Institute of Scientific and Technical Information of China (English)
HAN Dong; FANG Hong-wei; BAI Jing; HE Guo-jian
2011-01-01
A coupled one-dimensional(1-D)and two-dimensional(2-D)channel network mathematical model is proposed for flow calculations at nodes in a channel network system in this article.For the 1-D model,the finite difference method is used to discretize the Saint-Venant equations in all channels of a looped network.The Alternating Direction Implicit(ADI)method is adopted for the 2-D model at the nodes.In the coupled model,the 1-D model provides a good approximation with small computational effort,while the 2-D model is applied for complex topography to achieve a high accuracy.An Artificial Neural Network(ANN)method is used for the data exchange and the connectivity between the 1-D and 2-D models.The coupled model is applied to the Jingjiang-Dongting Lake region,to simulate the tremendous looped channel network system,and the results are compared with field data.The good agreement shows that the coupled hydraulic model is more effective than the conventional 1-D model.
Coupled-channels Faddeev AGS calculation of $K^{-}ppn$ and $K^{-}ppp$ quasi-bound states
Marri, S
2016-01-01
Using separable $\\bar{K}N-\\pi\\Sigma$ potentials in the Faddeev equations, we calculated the binding energies and widths of the $K^{-}pp$, $K^{-}ppn$ and $K^{-}ppp$ quasi-bound states on the basis of three- and four-body Alt-Grassberger-Sandhas equations in the momentum representation. One- and two-pole version of $\\bar{K}N-\\pi\\Sigma$ interaction are considered and the dependence of the resulting few-body energy on the two-body $\\bar{K}N-\\pi\\Sigma$ potential was investigated. The $s$-wave [3+1] and [2+2] sub-amplitudes are obtained by using the Hilbert-Schmidt expansion procedure for the integral kernels. As a result, we found a four-body resonance of the $K^{-}ppn$ and $K^{-}ppp$ quasi-bound states with a binding energy in the range $B_{K^{-}ppn}\\sim{55-70}$ and $B_{K^{-}ppp}\\sim{90-100}$ MeV, respectively. The calculations yielded full width of $\\Gamma_{K^{-}ppn}\\sim{16-20}$ and $\\Gamma_{K^{-}ppp}\\sim{7-20}$ MeV.
Coupled-channels Faddeev AGS calculation of K{sup -}ppn and K{sup -}ppp quasi-bound states
Energy Technology Data Exchange (ETDEWEB)
Marri, S.; Kalantari, S.Z. [Isfahan University of Technology, Department of Physics, Isfahan (Iran, Islamic Republic of)
2016-09-15
Using separable anti KN - πΣ potentials in the Faddeev equations, we calculated the binding energies and widths of the K{sup -}pp, K{sup -}ppn and K{sup -}ppp quasi-bound states on the basis of three- and four-body Alt-Grassberger-Sandhas equations in the momentum representation. One- and two-pole version of anti KN - πΣ interaction are considered and the dependence of the resulting few-body energy on the two-body anti KN - πΣ potential was investigated. The s -wave [3 + 1] and [2 + 2] sub-amplitudes are obtained by using the Hilbert-Schmidt expansion procedure for the integral kernels. As a result, we found a four-body resonance of the K{sup -} ppn and K{sup -}ppp quasi-bound states with a binding energy in the range B{sub K{sup -}ppn} ∝ 55-70 and B{sub K{sup -}ppp} ∝ 90-100 MeV, respectively. The calculations yielded full width of Γ{sub K{sup -}ppn} ∝ 16-20 and Γ{sub K{sup -}ppp} ∝ 7-20 MeV. (orig.)
Liu, Min-min; Wu, Meng-Shan; Han, Hui-li; Shi, Ting-yun
2016-07-01
The ground state vibrational energy and spatial features of 4He-4He-Li+ and its triatomic isotopic complexes are studied using the slow variable discretization (SVD) method in the hyperspherical coordinates for the zero total angular momentum. Our results show that the dominant structure of the system is an isosceles triangle with the shorter side associated with the two Li+-He distances using the sum-of-potential approximation. Corrections caused by the induced dipole-induced dipole interactions on the He atoms are also investigated. The effects are seen to be small and have a minor influence on the binding energy and the structure of present system. The results are also compared with the full ab initio calculations including all the three-body interactions and information of three-body corrections is obtained.
Defazio, Paolo; Bussery-Honvault, Béatrice; Honvault, Pascal; Petrongolo, Carlo
2011-09-21
The Renner-Teller (RT) coupled-channel dynamics for the C((1)D)+H(2)(X(1)Σ(g) (+))→CH(X(2)Π)+H((2)S) reaction has been investigated for the first time, considering the first two singlet states ã̃(1)A' and b(1)A'' of CH(2) dissociating into the products and RT couplings, evaluated through the ab initio matrix elements of the electronic angular momentum. We have obtained initial-state-resolved probabilities, cross sections and thermal rate constants via the real wavepacket method for both coupled electronic states. In contrast to the N((2)D)+H(2)(X(1)Σ(g)(+)) system, RT effects tend to reduce probabilities, cross sections, and rate constants in the low energy range compared to Born-Oppenheimer (BO) ones, due to the presence of a repulsive RT barrier in the effective potentials and to long-lived resonances. Furthermore, contrary to BO results, the rate constants have a positive temperature dependence in the 100-400 K range. The two-state RT rate constant at 300 K, lower than the BO one, remains inside the error bars of the experimental value.
Resonances in Coupled-Channel Scattering
Wilson, David J
2016-01-01
Excited hadrons are seen as resonances in the scattering of lighter stable hadrons like $\\pi$, $K$ and $\\eta$. Many decay into multiple final states necessitating coupled-channel analyses. Recently it has become possible to obtain coupled-channel scattering amplitudes from lattice QCD. Using large diverse bases of operators it is possible to obtain reliable finite volume spectra at energies where multiple channels are open. Utilising the finite volume formalism proposed by L\\"uscher and extended by several others, scattering amplitudes can be extracted from the finite volume spectra. Recent applications will be discussed where the energy dependence of scattering amplitudes is mapped out in several quantum numbers. These are then continued to complex energies to extract resonance poles and couplings.
Coupled-channel analysis of the D and Ds mesons
Simonov, Yu. A.; Tjon, J.A.
2004-01-01
The shift of the p-wave D s meson mass due to coupling to the D K channel is calculated using a QCD string model and the chiral Lagrangian. As a result the original Q¯q mass, 2.490 MeV, generically calculated in the relativistic quark models is shifted down to the experimental value 2317 MeV. With t
Coupled-channel optical model potential for rare earth nuclei
Herman, M; Palumbo, A; Dietrich, F S; Brown, D; Hoblit, S
2013-01-01
Inspired by the recent work by Dietrich et al., substantiating validity of the adiabatic assumption in coupled-channel calculations, we explore the possibility of generalizing a global spherical optical model potential (OMP) to make it usable in coupled-channel calculations on statically deformed nuclei. The generalization consists in adding the coupling of the ground state rotational band, deforming the potential by introducing appropriate quadrupole and hexadecupole deformation and correcting the OMP radius to preserve volume integral of the spherical OMP. We choose isotopes of three rare-earth elements (W, Ho, Gd), which are known to be nearly perfect rotors, to perform a consistent test of our conjecture on integrated cross sections as well as on angular distributions for elastic and inelastic neutron scattering. When doing this we employ the well-established Koning-Delaroche global spherical potential and experimentally determined deformations without any adjustments. We observe a dramatically improved a...
Benchmarking calculations of excitonic couplings between bacteriochlorophylls
Kenny, Elise P
2015-01-01
Excitonic couplings between (bacterio)chlorophyll molecules are necessary for simulating energy transport in photosynthetic complexes. Many techniques for calculating the couplings are in use, from the simple (but inaccurate) point-dipole approximation to fully quantum-chemical methods. We compared several approximations to determine their range of applicability, noting that the propagation of experimental uncertainties poses a fundamental limit on the achievable accuracy. In particular, the uncertainty in crystallographic coordinates yields an uncertainty of about 20% in the calculated couplings. Because quantum-chemical corrections are smaller than 20% in most biologically relevant cases, their considerable computational cost is rarely justified. We therefore recommend the electrostatic TrEsp method across the entire range of molecular separations and orientations because its cost is minimal and it generally agrees with quantum-chemical calculations to better than the geometric uncertainty. We also caution ...
Pumping slots: Coupling impedance calculations and estimates
Energy Technology Data Exchange (ETDEWEB)
Kurennoy, S.
1993-08-01
Coupling impedances of small pumping holes in vacuum-chamber walls have been calculated at low frequencies, i.e., for wavelengths large compared to a typical hole size, in terms of electric and magnetic polarizabilities of the hole. The polarizabilities can be found by solving and electro- or magnetostatic problem and are known analytically for the case of the elliptic shape of the hole in a thin wall. The present paper studies the case of pumping slots. Using results of numerical calculations and analytical approximations of polarizabilities, we give formulae for practically important estimates of slot contribution to low-frequency coupling impedances.
Coupled-channel study of gamma p --> K+ Lambda
Chiang, W T; Lee, T S H; Saghai, B; Chiang, Wen-Tai
2001-01-01
A coupled-channel (CC) approach has been developed to investigate kaon photoproduction on the nucleon. In addition to direct $K^+ \\Lambda$ production, our CC approach accounts for strangeness production including $K^+ \\Lambda$ final state interactions with both $\\pi^0 p$ and $\\pi^+ n$ intermediate states. Calculations for the $\\gamma p \\to K^+ \\Lambda$ reaction have been performed, and compared with the recent data from SAPHIR, with emphasis on the CC effects. We show that the CC effects are significant at the level of inducing 20% changes on total cross sections; thereby, demonstrating the need to include $\\pi N$ channels to correctly describe the $\\gamma p \\to K^+ \\Lambda$ reaction.
Coupled-cluster calculations of nucleonic matter
Hagen, G; Ekström, A; Wendt, K A; Baardsen, G; Gandolfi, S; Hjorth-Jensen, M; Horowitz, C J
2014-01-01
Background: The equation of state (EoS) of nucleonic matter is central for the understanding of bulk nuclear properties, the physics of neutron star crusts, and the energy release in supernova explosions. Purpose: This work presents coupled-cluster calculations of infinite nucleonic matter using modern interactions from chiral effective field theory (EFT). It assesses the role of correlations beyond particle-particle and hole-hole ladders, and the role of three-nucleon-forces (3NFs) in nuclear matter calculations with chiral interactions. Methods: This work employs the optimized nucleon-nucleon NN potential NNLOopt at next-to-next-to leading-order, and presents coupled-cluster computations of the EoS for symmetric nuclear matter and neutron matter. The coupled-cluster method employs up to selected triples clusters and the single-particle space consists of a momentum-space lattice. We compare our results with benchmark calculations and control finite-size effects and shell oscillations via twist-averaged bound...
Quantum biological channel modeling and capacity calculation.
Djordjevic, Ivan B
2012-12-10
Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors), and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i) storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii) replication errors introduced during DNA replication process, (iii) transcription errors introduced during DNA to mRNA transcription, and (iv) translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.
Quantum Biological Channel Modeling and Capacity Calculation
Directory of Open Access Journals (Sweden)
Ivan B. Djordjevic
2012-12-01
Full Text Available Quantum mechanics has an important role in photosynthesis, magnetoreception, and evolution. There were many attempts in an effort to explain the structure of genetic code and transfer of information from DNA to protein by using the concepts of quantum mechanics. The existing biological quantum channel models are not sufficiently general to incorporate all relevant contributions responsible for imperfect protein synthesis. Moreover, the problem of determination of quantum biological channel capacity is still an open problem. To solve these problems, we construct the operator-sum representation of biological channel based on codon basekets (basis vectors, and determine the quantum channel model suitable for study of the quantum biological channel capacity and beyond. The transcription process, DNA point mutations, insertions, deletions, and translation are interpreted as the quantum noise processes. The various types of quantum errors are classified into several broad categories: (i storage errors that occur in DNA itself as it represents an imperfect storage of genetic information, (ii replication errors introduced during DNA replication process, (iii transcription errors introduced during DNA to mRNA transcription, and (iv translation errors introduced during the translation process. By using this model, we determine the biological quantum channel capacity and compare it against corresponding classical biological channel capacity. We demonstrate that the quantum biological channel capacity is higher than the classical one, for a coherent quantum channel model, suggesting that quantum effects have an important role in biological systems. The proposed model is of crucial importance towards future study of quantum DNA error correction, developing quantum mechanical model of aging, developing the quantum mechanical models for tumors/cancer, and study of intracellular dynamics in general.
A Coupled Calculation Suite for Atucha II Operational Transients Analysis
Directory of Open Access Journals (Sweden)
Oscar Mazzantini
2011-01-01
Full Text Available 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.
A coupled channel model of scattering with SO(3,1) symmetry
Energy Technology Data Exchange (ETDEWEB)
Levay, P. [School of Physics, University of Melbourne, Parkville (Australia); Department of Theoretical Physics, Institute of Physics, Technical University, Budapest (Hungary); Amos, K. [School of Physics, University of Melbourne, Parkville (Australia)
2001-08-31
An exactly solvable coupled channel scattering problem with SO(3,1) symmetry is presented describing the helicity scattering of a particle with spin s. It is shown that the coupled channel wavefunction is a matrix-valued function with definite group theoretical properties. The scattering phase shifts are calculated for the special values of s=1/2, 1 and 3/2 and the result for general s is conjectured. It is also demonstrated that for an algebraic description of this coupled channel problem both of the independent Casimir operators are needed. (author)
KΛ and KΣ photoproduction in a coupled-channels framework
Usov, A.; Scholten, O.
2005-01-01
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 e
Coupled-Channels Partial-Wave Analysis of Kaon Photoproduction
Scholten, Olaf
2010-01-01
The K-matrix formalism is offering a very realistic approach to arrive at a description of meson-nucleon scattering that obeys unitarity since it takes into account the full coupled channels dynamics. Some examples of the importance of coupled channels effects are presented for photo-induced reactio
Coupled-Channels Partial-Wave Analysis of Kaon Photoproduction
Scholten, O.
2008-01-01
The K-matrix formalism is offering a very realistic approach to arrive at a description of meson-nucleon scattering that obeys unitarity since it takes into account the full coupled channels dynamics. Some examples of the importance of coupled channels effects are presented for photo-induced reactio
Coupled-channel analysis for phi photoproduction with Lambda
Ozaki, S.; Hosaka, A.; Nagahiro, H.; Scholten, O.
2009-01-01
We investigate photoproduction of phi mesons off protons within a coupled-channel effective-Lagrangian method which is based on the K-matrix approach. 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 th
Coupled-Channels Study of α-DECAY Rates for Deformed Nuclei
Ni, Dongdong; Ren, Zhongzhou
The generalized density-dependent cluster model is devoted to calculate α-decay half-lives of spherical and deformed nuclei. The multi-channel cluster model is developed to describe the α-decay fine structure in heavy deformed nuclei, including half-lives and branching ratios. After a brief review of these two models, special cases of the α-decay fine structure are presented. Calculations are separately performed using the coupled-channels and WKB approaches.
Nonscaling calculation of the effective diffusion coefficient in periodic channels
Kalinay, Pavol
2017-01-01
An algorithm calculating the effective diffusion coefficient D(x) in 2D and 3D channels with periodically varying cross section along the longitudinal coordinate x is presented. Unlike other methods, it is not based on scaling of the transverse coordinates, or the smallness of the width of the channel. The result is expressed as an integral of specific contributions to D(x) coming from the positions neighboring to x. The method avoids the hierarchy of derivatives of the channel shaping function h(x), so it is also suitable for the channels with cusps or jumps of their width. The method describes correctly D(x) in wide channels, giving the expected behavior in the limit of infinite width (no confinement).
Coupled-channel analysis of the D and D-s mesons
Simonov, YA; Tjon, JA
2004-01-01
The shift of the p-wave D-s meson mass due to coupling to the DK channel is calculated using a QCD string model and the chiral Lagrangian. As a result the original Q(q) over bar mass, 2.490 MeV, generically calculated in the relativistic quark models is shifted down to the experimental value 2317 Me
An R-matrix package for coupled-channel problems in nuclear physics
Descouvemont, P
2015-01-01
We present an $R$-matrix Fortran package to solve coupled-channel problems in nuclear physics. The basis functions are chosen as Lagrange functions, which permits simple calculations of the matrix elements. The main input are the coupling potentials at some nucleus-nucleus distances, specified by the program. The program provides the collision matrix and, optionally, the associated wave function. The present method deals with open and closed channels simultaneously, without numerical instability associated with closed channels. It can also solve coupled-channel problems for non-local potentials. Long-range potentials can be treated with propagation techniques, which significantly speed up the calculations. We first present an overview of the $R$-matrix theory, and of the Lagrange-mesh method. A description of the package and its installation on a UNIX machine is then provided. Finally, five typical examples are discussed.
Dissociation of relativistic projectiles with the continuum-discretized coupled-channels method
Ogata, K
2008-01-01
Relativistic effects in the breakup of weakly-bound nuclei at intermediate energies are studied and compared with non-relativistic calculations. We show that relativistic corrections lead to larger breakup cross sections. Since many of these reactions can only be treated correctly if one accounts for the coupling between states in the continuum, we show that continuum-discretized coupled-channels calculations are also be strongly influenced by relativistic effects.
Dynamical coupled-channels model study of pion photoproduction
Huang, F; Haberzettl, H; Haidenbauer, J; Hanhart, C; Krewald, S; ner, U -G Meiß; Nakayama, K
2011-01-01
The photoproduction of pion off nucleon is investigated within a dynamical coupled-channels approach based on the Juelich pi-N model, which has been quite successful in the description of pi-N to pi-N scattering for center-of-mass energies up to 1.9 GeV. The full pion photoproduction amplitude is constructed to satisfy the generalized Ward-Takahashi identity and hence, it is fully gauge invariant. The calculated differential cross sections and photon spin asymmetries up to 1.65 GeV center-of-mass energy for the reactions gamma p to pi^+ n, gamma p to pi^0 p and gamma n to pi^- p are in good agreement with the experimental data.
Fine splitting in the charmonium spectrum with a channel coupling effect
Institute of Scientific and Technical Information of China (English)
YANG Chun; LI Bao-Fei; CHEN Xiao-Lin; DENG Wei-Zhen
2011-01-01
We study the fine splitting in the charmomium spectrum in the quark model with the channel coupling effect, including DD,DD*,D*D*and DsDs,DsD*,s,D*,sD*,schannels.The interaction for channel coupling is constructed from the current-current Lagrangian related to the color confinement and the onegluon exchange potentials. By adopting the massive gluon propagator from the lattice calculation in the nonperturbative region, the coupling interaction is further simplified to four-fermion interaction. The numericalcalculation still prefers the assignment 1+,+of X(3872).
Dirac Coupled Channel Analyses of the high-lying excited states at $^{22}$Ne(p,p$'$)$^{22}$Ne
Shim, Sugie
2015-01-01
Dirac phenomenological coupled channel analyses are performed using an optical potential model for the high-lying excited vibrational states at 800 MeV unpolarized proton inelastic scatterings from $^{22}$Ne nucleus. Lorentz-covariant scalar and time-like vector potentials are used as direct optical potentials and the first-order vibrational collective model is used for the transition optical potentials to describe the high-lying excited vibrational collective states. The complicated Dirac coupled channel equations are solved phenomenologically using a sequential iteration method by varying the optical potential and the deformation parameters. Relativistic Dirac coupled channel calculations are able to describe the high-lying excited states of the vibrational bands in $^{22}$Ne clearly better than the nonrelativistic coupled channel calculations. The channel-coupling effects of the multistep process for the excited states of the vibrational bands are investigated. The deformation parameters obtained from the ...
Towards an optical potential for rare-earths through coupled channels
Nobre, G P A; Herman, M; Palumbo, A; Hoblit, S; Brown, D
2013-01-01
The coupled-channel theory is a natural way of treating nonelastic channels, in particular those arising from collective excitations, defined by nuclear deformations. Proper treatment of such excitations is often essential to the accurate description of reaction experimental data. Previous works have applied different models to specific nuclei with the purpose of determining angular-integrated cross sections. In this work, we present an extensive study of the effects of collective couplings and nuclear deformations on integrated cross sections as well as on angular distributions in a consistent manner for neutron-induced reactions on nuclei in the rare-earth region. This specific subset of the nuclide chart was chosen precisely because of a clear static deformation pattern. We analyze the convergence of the coupled-channel calculations regarding the number of states being explicitly coupled. Inspired by the work done by Dietrich \\emph{et al.}, a model for deforming the spherical Koning-Delaroche optical poten...
Amplitude death of coupled hair bundles with stochastic channel noise
Kim, Kyung-Joong
2014-01-01
Hair cells conduct auditory transduction in vertebrates. In lower vertebrates such as frogs and turtles, due to the active mechanism in hair cells, hair bundles(stereocilia) can be spontaneously oscillating or quiescent. Recently, the amplitude death phenomenon has been proposed [K.-H. Ahn, J. R. Soc. Interface, {\\bf 10}, 20130525 (2013)] as a mechanism for auditory transduction in frog hair-cell bundles, where sudden cessation of the oscillations arises due to the coupling between non-identical hair bundles. The gating of the ion channel is intrinsically stochastic due to the stochastic nature of the configuration change of the channel. The strength of the noise due to the channel gating can be comparable to the thermal Brownian noise of hair bundles. Thus, we perform stochastic simulations of the elastically coupled hair bundles. In spite of stray noisy fluctuations due to its stochastic dynamics, our simulation shows the transition from collective oscillation to amplitude death as inter-bundle coupling str...
Improving the calculation of magnetic coupling constants in MRPT methods.
Spivak, Mariano; Angeli, Celestino; Calzado, Carmen J; de Graaf, Coen
2014-09-05
The magnetic coupling in transition metal compounds with more than one unpaired electron per magnetic center has been studied with multiconfigurational perturbation theory. The usual shortcomings of these methodologies (severe underestimation of the magnetic coupling) have been overcome by describing the Slater determinants with a set of molecular orbitals that maximally resemble the natural orbitals of a high-level multiconfigurational reference configuration interaction calculation. These orbitals have significant delocalization tails onto the bridging ligands and largely increase the coupling strengths in the perturbative calculation.
Progress on the Coupling Coil for the MICE Channel
Energy Technology Data Exchange (ETDEWEB)
Green, M.A.; Li, D.; Virostek, S.P.; Lau, W.; Witte, H.; Yang,S.Q.; Drumm, P.; Ivanyushenkov, Y.
2005-05-08
This report describes the progress on the coupling magnet for the international Muon Ionization Cooling Experiment (MICE). MICE consists of two cells of a SFOFO cooling channel that is similar to that studied in the level 2 study of a neutrino factory. The MICE RF coupling coil module (RFCC module) consists of a 1.56 m diameter superconducting solenoid, mounted around four cells of conventional 201.25 MHz closed RF cavities. This report discusses the progress that has been made on the superconducting coupling coil that is around the center of the RF coupling module. This report describes the process by which one would cool the coupling coil using a single small 4 K cooler. In addition, the coupling magnet power system and quench protection system are also described.
Heavy Quark Coupled Channel Dynamics from Thermal Shifts
Arriola, Enrique Ruiz; Megias, Eugenio
2016-01-01
QCD at finite temperature below the phase transition should be determined in terms of colour singlet states such as hadrons and strings. We show how quark-hadron duality allows extracting sensible information concerning heavy quark and string breaking coupled channel dynamics from Polyakov loop correlators.
On Factorization of Coupled Channel Scattering S Matrices
Institute of Scientific and Technical Information of China (English)
无
2007-01-01
We investigate the problem on how to factorize a coupled channel scattering S matrix into a product of simple S matrices. Simple S matrix solutions are found, respecting unitarity, analyticity and being real analytic. The phase shift and its physical meaning produced by these simple S matrices are discussed.
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
Threshold Saturation on BMS Channels via Spatial Coupling
Kudekar, Shrinivas; Richardson, Tom; Urbanke, Ruediger
2010-01-01
We consider spatially coupled code ensembles. A particular instance are convolutional LDPC ensembles. It was recently shown that, for transmission over the binary erasure channel, this coupling increases the belief propagation threshold of the ensemble to the maximum a-priori threshold of the underlying component ensemble. We report on empirical evidence which suggest that the same phenomenon also occurs when transmission takes place over a general binary memoryless symmetric channel. This is confirmed both by simulations as well as by computing EBP GEXIT curves and by comparing the empirical BP thresholds of coupled ensembles to the empirically determined MAP thresholds of the underlying regular ensembles. We further consider ways of reducing the rate-loss incurred by such constructions.
Regulation of heartbeat by G protein-coupled ion channels.
Brown, A M
1990-12-01
The coupling of ion channels to receptors by G proteins is the subject of this American Physiological Society Walter B. Cannon Memorial "Physiology in Perspective" Lecture. This subject is particularly appropriate because it includes a molecular explanation of a homeostatic mechanism involving the autonomic nervous system and the latter subject preoccupied Dr. Cannon during most of his career. With the use of reconstitution methods, we and others have shown that heterotrimeric guanine nucleotide-binding (G) proteins couple receptors to ion channels by both membrane-delimited, direct pathways and cytoplasmic second messenger pathways. Furthermore, one set of receptors may be coupled to as many as three different sets of ion channels to form networks. Dual G protein pathways lead to the prediction of biphasic ion current responses in cell signaling, and this prediction was confirmed. In sinoatrial pacemaker cells, the pacemaking hyperpolarization-activated inward current (If) is directly regulated by the G proteins Gs and Go, and the two can act simultaneously. This could explain the classical observation that vagal inhibition of heart rate is greater during sympathetic stimulation. Because deactivation of the muscarinic response occurs much faster than the G protein alpha-subunit hydrolyzes guanosine 5'-triphosphate, we looked for accessory cellular factors. A surprising result was that the small monomeric ras G protein blocked the muscarinic pathway. The significance of this observation is unknown, but it appears that small and large G proteins may interact in ion channel signaling pathways.
Full-coupled channel approach to S=-2 s-shell hypernuclear systems
Energy Technology Data Exchange (ETDEWEB)
Nemura, H. [Institute of Particle and Nuclear Studies, KEK, Tsukuba 305-0801 (Japan)]. E-mail: hidekatsu.nemura@kek.jp; Shinmura, S. [Department of Information Science, Gifu University, Gifu 501-1193 (Japan); Akaishi, Y. [College of Science and Technology, Nihon University, Funabashi 274-8501 (Japan); Myint, Khin Swe [Department of Physics, Mandalay University, Mandalay (Myanmar)
2005-05-30
We describe full-coupled-channel ab initio calculations among the octet baryons for S=-2 s-shell hypernuclei, {sup 4}{sub {lambda}}{sub {lambda}}H, {sup 5}{sub {lambda}}{sub {lambda}}H and {sup 6}{sub {lambda}}{sub {lambda}}He. The wave function includes {lambda}{lambda}, {lambda}{sigma}, N{xi} and {sigma}{sigma} channels. Minnesota NN, D2' YN and Nijmegen model D simulated YY interactions are used. This is the first attempt to explore the few-body problem of the full-coupled channel scheme for A=4-6, S=-2 multistrangeness hypernuclear systems. Bound state solutions of the {lambda}{lambda} hypernuclei, {sup 4}{sub {lambda}}{sub {lambda}}H, {sup 5}{sub {lambda}}{sub {lambda}}H and {sup 6}{sub {lambda}}{sub {lambda}}He, are obtained.
Coupled-channel systems in a finite volume
Davoudi, Zohreh
2012-10-01
In this talk I will motivate studies of two-body coupled-channel systems in a finite volume in connection with the ultimate goal of studying nuclear reactions, as well as hadronic resonances, directly from lattice QCD. I will discuss how one can determine phase shifts and mixing parameters of coupled-channels such as that of pipi-KK isosinglet system from the energy spectrum in a finite volume with periodic boundary conditions. From the energy quantization condition, the volume dependence of electroweak matrix elements of two-hadron processes can also be extracted. This is necessary for studying weak processes that mix isosinglet-isotriplet two-nucleon states, e.g. proton-proton fusion. I will show how one can obtain such transition amplitudes from lattice QCD using the formalism developed.
The continuum discretized coupled-channels method and its applications
Yahiro, Masanobu; Matsumoto, Takuma; Minomo, Kosho
2012-01-01
This is a review on recent developments of the continuum discretized coupled-channels method (CDCC) and its applications to nuclear physics, cosmology and astrophysics, and nuclear engineering. The theoretical foundation of CDCC is shown, and a microscopic reaction theory for nucleus-nucleus scattering is constructed as an underlying theory of CDCC. CDCC is then extended to treat Coulomb breakup and four-body breakup. We also propose a new theory that makes CDCC applicable to inclusive reactions
Eikonal solutions to optical model coupled-channel equations
Cucinotta, Francis A.; Khandelwal, Govind S.; Maung, Khin M.; Townsend, Lawrence W.; Wilson, John W.
1988-01-01
Methods of solution are presented for the Eikonal form of the nucleus-nucleus coupled-channel scattering amplitudes. Analytic solutions are obtained for the second-order optical potential for elastic scattering. A numerical comparison is made between the first and second order optical model solutions for elastic and inelastic scattering of H-1 and He-4 on C-12. The effects of bound-state excitations on total and reaction cross sections are also estimated.
New treatment of breakup continuum in the method of continuum discretized coupled channels
Matsumoto, T; Ogata, K; Iseri, Y; Hiyama, E; Kamimura, M; Yahiro, M
2003-01-01
In the method of continuum discretized coupled channels (CDCC) for treating three-body processes in projectile breakup reactions, the discretization of continuous breakup channels is essential. We propose a practical method of the discretization. The validity of the method is numerically tested and confirmed for two realistic examples, $d+^{58}$Ni scattering at 80 MeV and $^{6}Li+^{40}$Ca scattering at 156 MeV. Calculated elastic and breakup S-matrix elements based on the new method converge as the number of discretized breakup channels is increased. The converged S-matrix element agrees with the exact one which is derived with average (Av) discretization established as an accurate method. The new discretization requires a smaller number of breakup channels than the Av method. The feasibility of the new method for more complicated reactions is also discussed.
Study of the $\\bar K N$ system and coupled channels in a finite volume
Torres, A Martínez; Jido, D; Oset, E
2013-01-01
We investigate the $\\bar KN$ and coupled channels system in a finite volume and study the properties of the $\\Lambda(1405)$ resonance. We calculate the energy levels in a finite volume and solve the inverse problem of determining the resonance position in the infinite volume. We devise the best strategy of analysis to obtain the two poles of the $\\Lambda(1405)$ in the infinite volume case, with sufficient precision to distinguish them.
Coupled-channel cavity QED model and Semi-classical solution
Institute of Scientific and Technical Information of China (English)
WEN Ling-hua; KONG Ling-bo; LIU Min; ZHAN Ming-sheng
2004-01-01
A semi-classical scheme is presented to solve the coupled-channel cavity QED (CQED) model. Such model exhibits remarkable characteristics as shown by numerical calculations. A relation between the swing or angular velocity of the detuning and the motion of the atoms is discussed. With the augmentation of the optical field intensity or frequency, the atoms are trapped firstly and then they move stochastically and finally chaos sets in.
Coupling of individual quantum emitters to channel plasmons
Bermúdez-Ureña, Esteban; Geiselmann, Michael; Marty, Renaud; Radko, Ilya P; Holmgaard, Tobias; Alaverdyan, Yury; Moreno, Esteban; García-Vidal, Francisco J; Bozhevolnyi, Sergey I; Quidant, Romain
2015-01-01
Efficient light-matter interaction lies at the heart of many emerging technologies that seek on-chip integration of solid-state photonic systems. Plasmonic waveguides, which guide the radiation in the form of strongly confined surface plasmon-polariton modes, represent a promising solution to manipulate single photons in coplanar architectures with unprecedented small footprints. Here we demonstrate coupling of the emission from a single quantum emitter to the channel plasmon polaritons supported by a V-groove plasmonic waveguide. Extensive theoretical simulations enable us to determine the position and orientation of the quantum emitter for optimum coupling. Concomitantly with these predictions, we demonstrate experimentally that 42% of a single nitrogen vacancy centre emission efficiently couples into the supported modes of the V-groove. This work paves the way towards practical realization of efficient and long distance transfer of energy for integrated solid-state quantum systems.
Enhanced Polarimetric Radar Imaging Using Cross-Channel Coupling Constraints
2014-06-19
fidelity, enforce sparsity, and preserve interchannel coupling. An iterative dual gradient descent algorithm is used to alternatively calculate updated... infinitesimal scalar corresponding to the level of error allowed [3][15]. However, the `0 norm is an NP-complete problem and is therefore impractical for real... calculate for each iterate. Therefore, preconditioned conjugate gradient methods [16] are used to find the minimum of Eq. (2.36) at each iterate, and Fast
Optimised Iteration in Coupled Monte Carlo - Thermal-Hydraulics Calculations
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.
Convergent close-coupling calculations of electron-helium scattering
Energy Technology Data Exchange (ETDEWEB)
Fursa, D.V.; Bray, I. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre
1996-11-01
We present a review of the recent electron-helium calculations and experiments concentrating on the extensive application of the convergent close-coupling (CCC) method. Elastic, excitation, and ionization processes are considered, as well as excitation of the metastable states. The present status of agreement between theory and experiment for elastic and discrete excitations of the ground state is, in our view, quite satisfactory. However, discrepancies for excitation of the metastable states are substantial and invite urgent attention. Application of the CCC method to the calculation of differential ionization cross sections is encouraging, but also shows some fundamental difficulties. (authors). 92 refs., 15 figs.
Convergent close-coupling calculations of electron-helium scattering
Energy Technology Data Exchange (ETDEWEB)
Fursa, D.V.; Bray, I. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre
1996-11-01
We present a review of the recent electron-helium calculations and experiments concentrating on the extensive application of the convergent close-coupling (CCC) method. Elastic, excitation, and ionization processes are considered, as well as excitation of the metastable states. The present status of agreement between theory and experiment for elastic and discrete excitations of the ground state is, in our view, quite satisfactory. However, discrepancies for excitation of the metastable states are substantial and invite urgent attention. Application of the CCC method to the calculation of differential ionization cross sections is encouraging, but also shows some fundamental difficulties. (authors). 92 refs., 15 figs.
Calculation of anharmonic couplings and THz linewidths in crystalline PETN
Pereverzev, Andrey; Sewell, Thomas D.; Thompson, Donald L.
2014-03-01
We have developed a method for calculating the cubic anharmonic couplings in molecular crystals for normal modes with the zero wave vector in the framework of classical mechanics, and have applied it, combined with perturbation theory, to obtain the linewidths of all infrared absorption lines of crystalline pentaerythritol tetranitrate in the terahertz region (<100 cm-1). Contributions of the up- and down-conversion processes to the total linewidth were calculated. The computed linewidths are in qualitative agreement with experimental data and the results of molecular dynamics simulations. Quantum corrections to the linewidths in the terahertz region are shown to be negligible.
Scaling, topological tunneling and actions for weak coupling DWF calculations
McGlynn, Greg
2013-01-01
We present results from a 2+1 flavor DWF calculation at 1/a = 3 GeV and discuss strategies for similar calculations at finer lattice spacings which will target charm physics. At weak coupling the autocorrelation time of the global topological charge becomes very long because the HMC algorithm has trouble moving between topological sectors. We report the results of simulations that test two ideas for reducing the autocorrelation time of topological charge. In weak coupling quenched simulations we find that the open boundary conditions suggested by L\\"uscher and Schaefer do not prevent the appearance of extremely long autocorrelation times for topological observables. We discuss the idea of a "dislocation-enhancing determinant" and show that it can produce an increase in topological tunneling.
Energy Technology Data Exchange (ETDEWEB)
Cuello, Luis G.; Jogini, Vishwanath; Cortes, D. Marien; Pan, Albert C.; Gagnon, Dominique G.; Dalmas, Olivier; Cordero-Morales, Julio F.; Chakrapani, Sudha; Roux, Benoît; Perozo, Eduardo (UC)
2010-08-30
The coupled interplay between activation and inactivation gating is a functional hallmark of K{sup +} channels. This coupling has been experimentally demonstrated through ion interaction effects and cysteine accessibility, and is associated with a well defined boundary of energetically coupled residues. The structure of the K{sup +} channel KcsA in its fully open conformation, in addition to four other partial channel openings, richly illustrates the structural basis of activation-inactivation gating. Here, we identify the mechanistic principles by which movements on the inner bundle gate trigger conformational changes at the selectivity filter, leading to the non-conductive C-type inactivated state. Analysis of a series of KcsA open structures suggests that, as a consequence of the hinge-bending and rotation of the TM2 helix, the aromatic ring of Phe103 tilts towards residues Thr74 and Thr75 in the pore-helix and towards Ile100 in the neighbouring subunit. This allows the network of hydrogen bonds among residues Trp67, Glu71 and Asp80 to destabilize the selectivity filter, allowing entry to its non-conductive conformation. Mutations at position 103 have a size-dependent effect on gating kinetics: small side-chain substitutions F103A and F103C severely impair inactivation kinetics, whereas larger side chains such as F103W have more subtle effects. This suggests that the allosteric coupling between the inner helical bundle and the selectivity filter might rely on straightforward mechanical deformation propagated through a network of steric contacts. Average interactions calculated from molecular dynamics simulations show favourable open-state interaction-energies between Phe103 and the surrounding residues. We probed similar interactions in the Shaker K{sup +} channel where inactivation was impaired in the mutant I470A. We propose that side-chain rearrangements at position 103 mechanically couple activation and inactivation in KcsA and a variety of other K
Structural basis for the coupling between activation and inactivation gates in K(+) channels.
Cuello, Luis G; Jogini, Vishwanath; Cortes, D Marien; Pan, Albert C; Gagnon, Dominique G; Dalmas, Olivier; Cordero-Morales, Julio F; Chakrapani, Sudha; Roux, Benoît; Perozo, Eduardo
2010-07-08
The coupled interplay between activation and inactivation gating is a functional hallmark of K(+) channels. This coupling has been experimentally demonstrated through ion interaction effects and cysteine accessibility, and is associated with a well defined boundary of energetically coupled residues. The structure of the K(+) channel KcsA in its fully open conformation, in addition to four other partial channel openings, richly illustrates the structural basis of activation-inactivation gating. Here, we identify the mechanistic principles by which movements on the inner bundle gate trigger conformational changes at the selectivity filter, leading to the non-conductive C-type inactivated state. Analysis of a series of KcsA open structures suggests that, as a consequence of the hinge-bending and rotation of the TM2 helix, the aromatic ring of Phe 103 tilts towards residues Thr 74 and Thr 75 in the pore-helix and towards Ile 100 in the neighbouring subunit. This allows the network of hydrogen bonds among residues Trp 67, Glu 71 and Asp 80 to destabilize the selectivity filter, allowing entry to its non-conductive conformation. Mutations at position 103 have a size-dependent effect on gating kinetics: small side-chain substitutions F103A and F103C severely impair inactivation kinetics, whereas larger side chains such as F103W have more subtle effects. This suggests that the allosteric coupling between the inner helical bundle and the selectivity filter might rely on straightforward mechanical deformation propagated through a network of steric contacts. Average interactions calculated from molecular dynamics simulations show favourable open-state interaction-energies between Phe 103 and the surrounding residues. We probed similar interactions in the Shaker K(+) channel where inactivation was impaired in the mutant I470A. We propose that side-chain rearrangements at position 103 mechanically couple activation and inactivation in KcsA and a variety of other K(+) channels.
Is the Y(4260) just a coupled-channel signal?
Van Beveren, E; Beveren, Eef van; Rupp, George
2006-01-01
The Ds-Ds*, D*-D*, and Ds*-Ds*, P-wave channels in the energy region of the Y(4260) charmonium structure are studied in a coupled-channel model applied to JPC=1-- c-cbar resonances. The three channels exhibit enhancements that peak at 4.27 GeV, 4.26 GeV, and 4.33 GeV, respectively, having widths ranging from 80 to 200 MeV. However, no S-matrix poles are found, other than those associated with the psi(2D,4160) and psi(4S,4415). The conclusion is that the observed Y(4260) signal(s) in pi-pi J/psi is (are) probably associated with the opening of the aforementioned channels, resulting in a resonance-like structure caused by the tail of the psi(3S,4040) resonance, roughly midway between the mentioned P-wave thresholds and a sharp kinematical minimum at about 4.4 GeV present in both the experimental and the model scattering amplitude.
The coupled-channel analysis of the D and D{sub s} mesons
Energy Technology Data Exchange (ETDEWEB)
Yu. A. Simonov; J. A. Tjon
2004-12-01
The shift of the p-wave D{sub s} meson mass due to coupling to the DK channel is calculated without fitting parameters using the chiral Lagrangian. As a result the original Q{bar q} mass 2.490 MeV generically calculated in the relativistic quark models is shifted down to the experimental value 2317 MeV. With the same Lagrangian the shift of the radial excited 1{sup -1} level is much smaller, while the total width {Gamma} > 100 MeV and the width ratio is in contradiction with the D*(2632) state observed by SELEX group.
Photoionization of few electron systems with a hybrid Coupled Channels approach
Majety, Vinay Pramod; Scrinzi, Armin
2014-01-01
We present the hybrid anti-symmetrized coupled channels method for the calculation of fully differential photo-electron spectra of multi-electron atoms and small molecules interacting with strong laser fields. The method unites quantum chemical few-body electronic structure with strong-field dynamics by solving the time dependent Schr\\"odinger equation in a fully anti-symmetrized basis composed of multi-electron states from quantum chemistry and a one-electron numerical basis. Photoelectron spectra are obtained via the time dependent surface flux (tSURFF) method. Performance and accuracy of the approach are demonstrated for spectra from the helium and berryllium atoms and the hydrogen molecule in linearly polarized laser fields at wavelength from 21 nm to 400 nm. At long wavelengths, helium and the hydrogen molecule at equilibrium inter-nuclear distance can be approximated as single channel systems whereas beryllium needs a multi-channel description.
Numerical Calculation of Coupling Impedances for Kicker Modules
Doliwa, Burkhard; Weiland, Thomas
2005-01-01
Maintaining the impedance budget is an important task in the planning of any new accelerator facility. While estimates from analytical computations and measurements play a central role in doing so, numerical calculations have become an important alternative today. On the basis of Finite Integration Theory, we have developed a simulation tool for the direct computation of coupling impedances in the frequency domain. After discussing the special features of our code as compared to commercial programs, we present our results for cases where coupling impedances have been obtained from another source, e.g. experiment. In particular, we consider the longitudinal and transverse impedances of the SNS extraction kicker and present investigations related to the injection/extraction system of the future heavy-ion synchrotron at GSI.
Ogata, Kazuyuki
2016-01-01
We re-examine the deuteron elastic breakup cross sections on 12C and 10Be at low incident energies, for which a serious discrepancy between the continuum-discretized coupled-channels method (CDCC) and the Faddeev-Alt-Grassberger-Sandhas theory (FAGS) was pointed out. We show the closed-channels neglected in the preceding study affect significantly the breakup cross section calculated with CDCC, resulting in good agreement with the result of FAGS.
Antisymmetry and channel coupling contributions to the absorption for $p + \\alpha /d + ^{3}He$
Cooper, S G
1997-01-01
To understand recently established empirical p + alpha potentials, RGM calculations followed by inversion are made to study contributions of the d + 3He reaction channels and deuteron distortion effects to the p + alpha potential. An equivalent study of the d + 3He potential is also presented. The contributions of exchange non-locality to the absorption are simulated by including an phenomenological imaginary potential in the RGM. These effects alone strongly influence the shape of the imaginary potentials for both p + alpha and d + 3He. The potentials local-equivalent to the fully antisymmetrised-coupled channels calculations have a significant parity-dependence in both real and imaginary components, which for p + alpha is qualitatively similar to that found empirically. The effects on the potentials of the further inclusion of deuteron distortion are also presented. The inclusion of a spin-orbit term in the RGM, adds additional terms to the phase-equivalent potential, most notably the comparatively large im...
Black hole thermodynamics from calculations in strongly coupled gauge theory.
Kabat, D; Lifschytz, G; Lowe, D A
2001-02-19
We develop an approximation scheme for the quantum mechanics of N D0-branes at finite temperature in the 't Hooft large- N limit. The entropy of the quantum mechanics calculated using this approximation agrees well with the Bekenstein-Hawking entropy of a ten-dimensional nonextremal black hole with 0-brane charge. This result is in accordance with the duality conjectured by Itzhaki, Maldacena, Sonnenschein, and Yankielowicz [Phys. Rev. D 58, 046004 (1998)]. Our approximation scheme provides a model for the density matrix which describes a black hole in the strongly coupled quantum mechanics.
P -wave coupled channel effects in electron-positron annihilation
Du, Meng-Lin; Meißner, Ulf-G.; Wang, Qian
2016-11-01
P -wave coupled channel effects arising from the D D ¯, D D¯ *+c .c . , and D*D¯* thresholds in e+e- annihilations are systematically studied. We provide an exploratory study by solving the Lippmann-Schwinger equation with short-ranged contact potentials obtained in the heavy quark limit. These contact potentials can be extracted from the P -wave interactions in the e+e- annihilations, and then be employed to investigate possible isosinglet P -wave hadronic molecules. In particular, such an investigation may provide information about exotic candidates with quantum numbers JPC=1-+ . In the mass region of the D D ¯, D D¯ *+c .c . , and D*D¯* thresholds, there are two quark model bare states, i.e. the ψ (3770 ) and ψ (4040 ), which are assigned as (13D1) and (31S1) states, respectively. By an overall fit of the cross sections of e+e-→D D ¯, D D¯ *+c .c . , D*D¯*, we determine the physical coupling constants to each channel and extract the pole positions of the ψ (3770 ) and ψ (4040 ). The deviation of the ratios from that in the heavy quark spin symmetry (HQSS) limit reflects the HQSS breaking effect due to the mass splitting between the D and the D*. Besides the two poles, we also find a pole a few MeV above the D D¯ *+c .c . threshold which can be related to the so-called G (3900 ) observed earlier by BABAR and Belle. This scenario can be further scrutinized by measuring the angular distribution in the D*D¯* channel with high luminosity experiments.
The relationship between mean channel selection and the calculated coefficient of variation.
Schuette, W H; Carducci, E; Marti, G E; Shackney, S E; Eden, M
1985-09-01
Calculated coefficients of variation (CV) taken from the quotient of the standard deviation (S.D.) and the mean value of measured distributions are often used as an indicator of system performance in linear flow cytometry (FCM). The ability of the calculated CV to estimate the true CV of the underlying experiment before grouping (channelization) is dependent on the relationship between the width of the data channels and the magnitude of the S.D. of the measured distribution. When the channel width is equal to the S.D. of a distribution, the calculated CV is approximately 20% larger than the true CV of an experiment. By the time the S.D. is only one-half of a channel width, the calculated CV is unreliable. When the distribution S.D. is narrower than a channel's width, small changes in the distribution mean value will cause large variations in the calculated CV. As the true CV decreases, the calculation must be made with higher mean channel values. This dependence of calculated CV accuracy upon the relationship between S.D. and channel width places limitations upon mean channel selection that must be considered when using CV calculations for evaluating system performance, especially when looking for small improvements during optical alignment procedures. When an instrument is assumed to have a constant CV and the data are collected linearly, it is possible to improve the CV estimation accuracy by placing distributions in higher-numbered channels.(ABSTRACT TRUNCATED AT 250 WORDS)
Effective method for calculation of the analytic QCD coupling constant
Alekseev, A Yu
2002-01-01
The analytic running coupling of strong interaction alpha sub a sub n for initial standard perturbative approximations up to three-loop order is studied. The nonperturbative contributions to alpha sub a sub n are obtained in an explicit form. They are shown to be represented in the form of the expansion in the inverse powers of Euclidean momentum squared. It is shown that two-loop and three-loop-order corrections result in partial compensation of one-loop-order leading in the ultraviolet region nonperturbative contribution of the form 1/q sup 2. On basis of the stated expansion the effective method for calculation of the analytic running coupling is developed for all q > LAMBDA. The comparative analysis of the perturbative and nonperturbative contributions is carried out in the momentum dependence of alpha sub a sub n and its perturbative component for one - three-loop cases leads to a conclusion on higher loop stability of the analytic running coupling and its low dependence on the n sub f -threshold matchin...
Theoretical calculations of hyperfine coupling constants for muoniated butyl radicals.
Chen, Ya Kun; Fleming, Donald G; Wang, Yan Alexander
2011-04-01
The hyperfine coupling constants (HFCCs) of all the butyl radicals that can be produced by muonium (Mu) addition to butene isomers (1- and 2-butene and isobutene) have been calculated, to compare with the experimental results for the muon and proton HFFCs for these radicals reported in paper II (Fleming, D. G.; et al. J. Phys. Chem. A 2011, 10.1021/jp109676b) that follows. The equilibrium geometries and HFCCs of these muoniated butyl radicals as well as their unsubstituted isotopomers were treated at both the spin-unrestricted MP2/EPR-III and B3LYP/EPR-III levels of theory. Comparisons with calculations carried out for the EPR-II basis set have also been made. All calculations were carried out in vacuo at 0 K only. A C-Mu bond elongation scheme that lengthens the equilibrium C-H bond by a factor of 1.076, on the basis of recent quantum calculations of the muon HFCCs of the ethyl radical, has been exploited to determine the vibrationally corrected muon HFCCs. The sensitivity of the results to small variations around this scale factor was also investigated. The computational methodology employed was "benchmarked" in comparisons with the ethyl radical, both with higher level calculations and with experiment. For the β-HFCCs of interest, compared to B3LYP, the MP2 calculations agree better with higher level theories and with experiment in the case of the eclipsed C-Mu bond and are generally deemed to be more reliable in predicting the equilibrium conformations and muon HFCCs near 0 K, in the absence of environmental effects. In some cases though, the experimental results in paper II demonstrate that environmental effects enhance the muon HFCC in the solid phase, where much better agreement with the experimental muon HFCCs near 0 K is found from B3LYP than from MP2. This seemingly better level of agreement is probably fortuitous, due to error cancellations in the DFT calculations, which appear to mimic these environmental effects. For the staggered proton HFCCs of the
A Relativistic Coupled-Channel Formalism for the Pion Form Factor
Directory of Open Access Journals (Sweden)
Klink W.H.
2010-04-01
Full Text Available The electromagnetic form factor of a confined quark-antiquark pair is calculated within the framework of point-form relativistic quantum mechanics. The dynamics of the exchanged photon is explicitly taken into account by treating the electromagnetic scattering of an electron by a meson as a relativistic two-channel problem for a Bakamjian-Thomas type mass operator. This approach guarantees Poincare invariance. Using a Feshbach reduction the coupled-channel problem can be converted into a one-channel problem for the elastic electron-meson channel. By comparing the one-photon-exchange optical potential at the constituent and hadronic levels, we are able to unambiguously identify the electromagnetic meson form factor. Violations of cluster-separability properties, which are inherent in the Bakamjian-Thomas approach, become negligible for su?ciently large invariant mass of the electron-meson system. In the limit of an in?nitely large invariant mass, an equivalence with form-factor calculations done in front-form relativistic quantum mechanics is established analytically.
Coupled channel alpha decay theory for even- and odd-mass light and heavy nuclei
Energy Technology Data Exchange (ETDEWEB)
Rauscher, E.A.
1978-02-01
Four major approaches to the theoretical calculation of alpha decay widths were examined for light and heavy, even- and odd-mass nuclei. Application of the microscopic shell model rate theory as well as macroscopic models utilizing the coupled-channel formalism were studied. Use of the R-matrix and S-matrix theories have been applied in order to overcome problems involving dependency on the connection radius and nuclear potential parameters of the relative and absolute alpha decay widths. 105 references. (JFP)
Coupled channel approach to strangeness S = -2 baryon-bayron interactions in Lattice QCD
Sasaki, Kenji; Doi, Takumi; Hatsuda, Tetsuo; Ikeda, Yoichi; Inoue, Takashi; Ishii, Noriyoshi; Murano, Keiko
2015-01-01
The baryon-baryon interactions with strangeness S = -2 with the flavor SU(3) breaking are calculated for the first time by using the HAL QCD method extended to coupled channel system in lattice QCD. The potential matrices are extracted from the Nambu-Bethe-Salpeter wave functions obtained by the 2+1 flavor gauge configurations of CP-PACS/JLQCD Collaborations with a physical volume of 1.93 fm cubed and with m_pi/m_K = 0.96, 0.90, 0.86. The spatial structure and the quark mass dependence of the potential matrix in the baryon basis and in the SU(3) basis are investigated.
Structural basis for the coupling between activation and inactivation gates in K+ channels
Cuello, Luis G.; Jogini, Vishwanath; Cortes, D. Marien.; Pan, Albert C; Gagnon, Dominique G.; Dalmas, Olivier; Cordero-Morales, Julio F.; Chakrapani, Sudha; Roux, Benoit; Perozo, Eduardo
2011-01-01
The coupled interplay between activation and inactivation gating is a functional hallmark of K+ channels1,2. This coupling has been experimentally demonstrated from ion interaction effects3,4, cysteine accessibility1 and is associated with a well-defined boundary of energetically coupled residues2. The structure of KcsA in its fully open conformation, as well as four other partial openings, richly illustrates the structural basis of activation-inactivation gating5. Here, we have identified the mechanistic principles by which movements on the inner bundle gate trigger conformational changes at the selectivity filter, leading to the non-conductive C-type inactivated state. Analysis of a series of KcsA open structures suggests that as a consequence of the hinge bending and rotation of TM2, the aromatic ring of Phe103 tilts towards residues Thr74 and Thr75 in the pore helix as well as Ile100 in the neighboring subunit. This allows the network of hydrogen bonds among residues W67, E71, and D80 to destabilize the selectivity filter6,7, facilitating entry to its non-conductive conformation. Mutations at position 103, affect gating kinetics in a size-dependent way: small side chain substitutions F103A and F103C severely impair inactivation kinetics, while larger side chains (F103W) have more subtle effects. This suggests that the allosteric coupling between the inner helical bundle and the selectivity filter might rely on straightforward mechanical deformation propagated through a network of steric contacts. Average interactions calculated from molecular dynamics simulations show favourable open state interaction-energies between Phe103 and surrounding residues. Similar interactions were probed in the Shaker K-channel where inactivation was impaired in the mutant I470A. We propose that side chain rearrangements at position 103 mechanically couple activation and inactivation in KcsA and a variety of other K channels. PMID:20613845
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.
Coupled-channel scattering in 1+1 dimensional lattice model
Guo, Peng
2013-01-01
Based on the Lippmann-Schwinger equation approach, a generalized L\\"uscher's formula in 1+1 dimensions for two particles scattering in both the elastic and coupled-channel cases in moving frames is derived. A 2D coupled-channel scattering lattice model is presented, the model represents a two-coupled-channel resonant scattering scalars system. The Monte Carlo simulation is performed on finite lattices and in various moving frames. The 2D generalized L\\"uscher's formula is used to extract the scattering amplitudes for the coupled-channel system from the discrete finite-volume spectrum.
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
A coupled-channel analysis of $K\\Lambda$ production in the nucleon resonance region
Shklyar, V; Mosel, U
2005-01-01
A unitary coupled-channel effective Lagrangian model is applied to the combined analysis of the $(\\pi,\\gamma) N \\to K\\Lambda$ reactions in the energy region up to 2 GeV. To constrain the resonance couplings to the $K\\Lambda$ final state the recent photoproduction data obtained by the SAPHIR, SPring-8, and CLAS groups are included into the calculations. The main resonance contributions to the process stem from the $S_{11}(1650)$, $P_{13}(1720)$, and $P_{13}(1900)$ states. The second bump at 1.9 GeV seen in the photoproduction cross section data is described as a coherent sum of the resonance and background contributions. The prediction for the beam polarization observable is presented.
OPAL REACTOR: Calculation/Experiment comparison of Neutron Flux Mapping in Flux Coolant Channels
Energy Technology Data Exchange (ETDEWEB)
Barbot, L.; Domergue, C.; Villard, J. F.; Destouches, C. [CEA, Paris (France); Braoudakis, G.; Wassink, D.; Sinclair, B.; Osborn, J. C.; Huayou, Wu [ANSTO, Syeney (Australia)
2013-07-01
The measurement and calculation of the neutron flux mapping of the OPAL research reactor are presented. Following an investigation of fuel coolant channels using sub-miniature fission chambers to measure thermal neutron flux profiles, neutronic calculations were performed. Comparison between calculation and measurement shows very good agreement.
Fade margin calculation for channels impaired by Rician fading
Davarian, F.
1985-01-01
Excess path loss due to multipath severely restricts the performance of power limited mobile networks such as those using satellite-aided links. To reduce multipath related losses, the higher elevation angle of the spacecraft can be exploited by utilizing mobile antennas which reduce the strength of the multipath reflections in favor of the line-of-sight signal. The presence of a strong and stable path in a fading link will change the envelope statistics of the received waveform from Rayleigh to a more favorable Rician distribution. It is determined that the excess path loss, or fade margin, of a Rician channel when coherent detection of binary phase shift keying (BPSK) or quaternary phase shift keying (QPSK) signals is considered. The results are presented parametrically such that they can be applied to a wide range of propagation characteristics from heavy fading to nonfading situations. Furthermore, similar results are also given for the case where only limited coverage is provided.
Effect of the isovector coupling channel on the macroscopic part of the nuclear binding energy
Indian Academy of Sciences (India)
S Haddad
2013-05-01
The effect of isovector coupling channel on the macroscopic part of the nuclear binding energy is studied using the relativistic density-dependent Thomas–Fermi approach. The dependency of this effect on the number of neutrons and protons is also studied. The isovector coupling channel leads to increased nuclear binding energy, and this effect increases with the increasing neutron number in the nucleus.
Coupled-channels description of the 40Ca+58,64Ni transfer and fusion reactions
Scamps, G; Hagino, K; Haas, F; Courtin, S
2016-01-01
Preliminary experimental data for nucleon transfer reactions of the 40Ca+58Ni and 40Ca+64Ni systems are analyzed with the coupled- channels approach. It is shown that a simple treatment for the transfer in the coupled-channels method cannot reproduce simultaneously the transfer probabilities and the sub-barrier enhancement of fusion cross sections.
Coupled-cluster based basis sets for valence correlation calculations
Claudino, Daniel; Gargano, Ricardo; Bartlett, Rodney J.
2016-03-01
Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These new sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via (-3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within "chemical accuracy" of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.
Calculation of exchange interaction for modified Gaussian coupled quantum dots
Khordad, R.
2017-08-01
A system of two laterally coupled quantum dots with modified Gaussian potential has been considered. Each quantum dot has an electron under electric and magnetic field. The quantum dots have been considered as hydrogen-like atoms. The physical picture has translated into the Heisenberg spin Hamiltonian. The Schrödinger equation using finite element method has been numerically solved. The exchange energy factor has been calculated as a functions of electric field, magnetic field, and the separation distance between the centers of the dots ( d). According to the results, it is found that there is the transition from anti-ferromagnetic to ferromagnetic for constant electric field. Also, the transition occurs from ferromagnetic to anti-ferromagnetic for constant magnetic field (B>1 T). With decreasing the distance between the centers of the dots and increasing magnetic field, the transition occurs from anti-ferromagnetic to ferromagnetic. It is found that a switching of exchange energy factor is presented without canceling the interactions of the electric and magnetic fields on the system.
$2\\pi$ production in the Giessen coupled-channel model
Shklyar, V; Mosel, U
2014-01-01
We present a coupled-channel Lagrangian approach (GiM) to describe the $\\pi N \\to \\pi N$, $2\\pi N$ scattering in the resonance energy region. The $2\\pi N$ production has been significantly improved by using the isobar approximation with $\\sigma N$ and $\\pi \\DDelta$ in the intermediate state. The three-body unitarity is maintained up to interference pattern between the isobar subchannels. The scattering amplitudes are obtained as a solution of the Bethe-Salpeter equation in the $K$ matrix approximation. As a first application we perform a partial wave analysis of the $\\pi N \\to \\pi N$, $\\pi^0\\pi^0 N$ reactions in the Roper resonance region. We obtain $R_{\\sigma N}(1440)=27^{+4}_{-9}$\\,\\% and $R_{\\sigma N}(1440)=12^{+5}_{-3}$\\,\\% for the $\\sigma N$ and $\\pi \\DDelta$ decay branching ratios of $\\NN(1440)$ respectively. The extracted $\\pi N$ inelasticities and reaction amplitudes are consistent with the results from other groups.
Coupled cluster calculations of ground and excited states of nuclei
Kowalski, K L; Hjorth-Jensen, M; Papenbrock, T; Piecuch, P
2004-01-01
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16 nuclei. A comparison of coupled cluster results with the results of the exact diagonalization of the Hamiltonian in the same model space shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei. The bulk of the correlation effects is obtained at the coupled cluster singles and doubles level. Triples, treated noniteratively, provide the virtually exact description.
Calculation of Gas and Electronic Temperatures in the Channel of the Direct Current Arc
Gerasimov, Alexander V.; Kirpichnikov, Alexander P.
2009-10-01
The results of calculations of gas and electronic temperatures in the channel of an arc plasma generator are presented. The calculations were carried out within the framework of a self-consistent two-temperature channel model of an arc discharge. The given method can be used with good precision to determine the radial distribution of gas and electronic temperatures in conducting and non-conducting zones of a constant current arc at designated parameters of the discharge (current intensity and power).
Wang, Y. B.; Xu, Y.; Zhang, Y.; Song, G. F.; Chen, L. H.
2012-12-01
We calculated the coupling coefficient of different types of laterally coupled distributed feedback (LC-DFB) structures with coupled-wave theory and the two-dimensional semivectorial finite difference method. Effects neglected in previous studies such as other partial waves, the ohmic contact and metal contact layers are taken into account in this calculation. The LC-DFB structure with metal gratings is especially studied due to its advantage over index-coupled structures. The dependence of coupling coefficient on structure parameters is theoretically calculated such as grating order, ridge width, thickness of the residual cladding layer, grating depth and lateral proximity of gratings to the ridge waveguide. A complex-coupled GaSb-based 2 µm LC-DFB structure is optimized to achieve a high coupling coefficient of 14.5 cm-1.
Yang, Huan; Han, Keli; Schatz, George C; Smith, Sean C; Hankel, Marlies
2010-10-21
We present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis couplings and also an adapted DIFFREALWAVE code where the helicity quantum number and with this the Coriolis couplings have been truncated. Our exact differential cross sections at 0.453 eV total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. While the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.
G protein-coupled inwardly rectifying potassium channels in dorsal root ganglion neurons
Institute of Scientific and Technical Information of China (English)
Xiao-fei GAO; Hai-lin ZHANG; Zhen-dong YOU; Chang-lin LU; Cheng HE
2007-01-01
Aim: G protein-coupled inwardly rectifying potassium channels (GIRK) are important for neuronal signaling and membrane excitability. In the present study, we intend to find whether GIRK channels express functionally in adult rat dorsal root ganglion (DRG) neurons. Methods: We used RT-PCR to detect mRNA for4 subunits of GIRK in the adult DRG. The whole-cell patch clamp recording was used to confirm GIRK channels functionally expressed. Results: The mRNA for the 4 subunits of GIRK were detected in the adult DRG. GTPγS enhanced inwardly rectifying potassium (K+) currents of the DRG neurons, while Ba2+inhibited such currents. Furthermore, the GIRK channels were shown to be coupled to the GABAB receptor, a member of the G protein-coupled receptor family, as baclofen increased the inwardly rectifying K+ currents. Conclusion: GIRK channels are expressed and functionally coupled with GABAB receptors in adult rat DRG neurons.
Off-diagonal Yukawa Couplings in the s-channel Charged Higgs Production at LHC
Hashemi, Majid
2015-01-01
The search for the heavy charged Higgs (mH+ > mtop) has been mainly based on the o?ff-shell top pair production process. However, resonance production in s-channel single top events is an important channel to search for this particle. In a previous work, it was shown that this process, i.e., qq' -> H+ -> tb + h.c., can lead to comparable results to what is already obtained from LHC searches through gb -> tH- process. What was obtained was, however, based on diagonal Yukawa couplings between incoming quarks assuming cs as the main incoming pair due to the CKM matrix element being close to unity. The aim of this paper is to show that off-diagonal couplings, like cb, may lead to substantial contributions to the cross section, even if the corresponding CKM matrix element is two orders of magnitude smaller. For this reason, the cross section is calculated for each initial state including all diagonal and off-diagonal terms, and all is finally added together to get the total cross section which is observed to be ~ ...
Matsumoto, Takuma; Ogata, Kazuyuki; Yahiro, Masanobu
2009-01-01
We present a practical way of smoothing discrete breakup S-matrix elements calculated by the continuum-discretized coupled-channel method (CDCC). This method makes the smoothing procedure much easier. The reliability of the smoothing method is confirmed for the three-body breakup reactions, 58Ni(d,pn) at 80 MeV and 12C(6He,4He2n) at 229.8 MeV.
Monte Carlo Simulation Calculation of Critical Coupling Constant for Continuum \\phi^4_2
Loinaz, Will; Willey, R. S.
1997-01-01
We perform a Monte Carlo simulation calculation of the critical coupling constant for the continuum {\\lambda \\over 4} \\phi^4_2 theory. The critical coupling constant we obtain is [{\\lambda \\over \\mu^2}]_crit=10.24(3).
Wu, Ying; Liu, Yongfeng; Hou, Panpan; Yan, Zonghe; Kong, Wenjuan; Liu, Beiying; Li, Xia; Yao, Jing; Zhang, Yuexuan; Qin, Feng; Ding, Jiuping
2013-01-01
The transient receptor potential vanilloid receptor 1 (TRPV1) channel is a nonselective cation channel activated by a variety of exogenous and endogenous physical and chemical stimuli, such as temperature (≥42 °C), capsaicin, a pungent compound in hot chili peppers, and allyl isothiocyanate. Large-conductance calcium- and voltage-activated potassium (BK) channels regulate the electric activities and neurotransmitter releases in excitable cells, responding to changes in membrane potentials and elevation of cytosolic calcium ions (Ca(2+)). However, it is unknown whether the TRPV1 channels are coupled with the BK channels. Using patch-clamp recording combined with an infrared laser device, we found that BK channels could be activated at 0 mV by a Ca(2+) influx through TRPV1 channels not the intracellular calcium stores in submilliseconds. The local calcium concentration around BK is estimated over 10 μM. The crosstalk could be affected by 10 mM BAPTA, whereas 5 mM EGTA was ineffectual. Fluorescence and co-immunoprecipitation experiments also showed that BK and TRPV1 were able to form a TRPV1-BK complex. Furthermore, we demonstrated that the TRPV1-BK coupling also occurs in dosal root ganglion (DRG) cells, which plays a critical physiological role in regulating the "pain" signal transduction pathway in the peripheral nervous system.
Directory of Open Access Journals (Sweden)
Ying Wu
Full Text Available The transient receptor potential vanilloid receptor 1 (TRPV1 channel is a nonselective cation channel activated by a variety of exogenous and endogenous physical and chemical stimuli, such as temperature (≥42 °C, capsaicin, a pungent compound in hot chili peppers, and allyl isothiocyanate. Large-conductance calcium- and voltage-activated potassium (BK channels regulate the electric activities and neurotransmitter releases in excitable cells, responding to changes in membrane potentials and elevation of cytosolic calcium ions (Ca(2+. However, it is unknown whether the TRPV1 channels are coupled with the BK channels. Using patch-clamp recording combined with an infrared laser device, we found that BK channels could be activated at 0 mV by a Ca(2+ influx through TRPV1 channels not the intracellular calcium stores in submilliseconds. The local calcium concentration around BK is estimated over 10 μM. The crosstalk could be affected by 10 mM BAPTA, whereas 5 mM EGTA was ineffectual. Fluorescence and co-immunoprecipitation experiments also showed that BK and TRPV1 were able to form a TRPV1-BK complex. Furthermore, we demonstrated that the TRPV1-BK coupling also occurs in dosal root ganglion (DRG cells, which plays a critical physiological role in regulating the "pain" signal transduction pathway in the peripheral nervous system.
Solving non-Markovian open quantum systems with multi-channel reservoir coupling
Energy Technology Data Exchange (ETDEWEB)
Broadbent, Curtis J., E-mail: curtis.broadbent@rochester.edu [Rochester Theory Center, and Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States); Jing, Jun; Yu, Ting [Center for Controlled Quantum Systems, and the Department of Physics and Engineering Physics, Stevens Institute of Technology, Hoboken, NJ 07030 (United States); Eberly, Joseph H. [Rochester Theory Center, and Department of Physics and Astronomy, University of Rochester, Rochester, NY 14627 (United States)
2012-08-15
We extend the non-Markovian quantum state diffusion (QSD) equation to open quantum systems which exhibit multi-channel coupling to a harmonic oscillator reservoir. Open quantum systems which have multi-channel reservoir coupling are those in which canonical transformation of reservoir modes cannot reduce the number of reservoir operators appearing in the interaction Hamiltonian to one. We show that the non-Markovian QSD equation for multi-channel reservoir coupling can, in some cases, lead to an exact master equation which we derive. We then derive the exact master equation for the three-level system in a vee-type configuration which has multi-channel reservoir coupling and give the analytical solution. Finally, we examine the evolution of the three-level vee-type system with generalized Ornstein-Uhlenbeck reservoir correlations numerically. - Highlights: Black-Right-Pointing-Pointer The concept of multi-channel vs. single-channel reservoir coupling is rigorously defined. Black-Right-Pointing-Pointer The non-Markovian quantum state diffusion equation for arbitrary multi-channel reservoir coupling is derived. Black-Right-Pointing-Pointer An exact time-local master equation is derived under certain conditions. Black-Right-Pointing-Pointer The analytical solution to the three-level system in a vee-type configuration is found. Black-Right-Pointing-Pointer The evolution of the three-level system under generalized Ornstein-Uhlenbeck noise is plotted for many parameter regimes.
Solving non-Markovian open quantum systems with multi-channel reservoir coupling
Broadbent, Curtis J; Yu, Ting; Eberly, Joseph H
2011-01-01
We extend the non-Markovian quantum state diffusion (QSD) equation to open quantum systems which exhibit multi-channel coupling to a harmonic oscillator reservoir. Open quantum systems which have multi-channel reservoir coupling are those in which canonical transformation of reservoir modes cannot reduce the number of reservoir operators appearing in the interaction Hamiltonian to one. We show that the non-Markovian QSD equation for multi-channel reservoir coupling can, in some cases, lead to an exact master equation which we derive. We then derive the exact master equation for the three-level system in a vee-type configuration which has multi-channel reservoir coupling and give the analytical solution. Finally, we examine the evolution of the three-level vee-type system with generalized Ornstein-Uhlenbeck reservoir correlations numerically.
Solving non-Markovian open quantum systems with multi-channel reservoir coupling
Broadbent, Curtis J.; Jing, Jun; Yu, Ting; Eberly, Joseph H.
2012-08-01
We extend the non-Markovian quantum state diffusion (QSD) equation to open quantum systems which exhibit multi-channel coupling to a harmonic oscillator reservoir. Open quantum systems which have multi-channel reservoir coupling are those in which canonical transformation of reservoir modes cannot reduce the number of reservoir operators appearing in the interaction Hamiltonian to one. We show that the non-Markovian QSD equation for multi-channel reservoir coupling can, in some cases, lead to an exact master equation which we derive. We then derive the exact master equation for the three-level system in a vee-type configuration which has multi-channel reservoir coupling and give the analytical solution. Finally, we examine the evolution of the three-level vee-type system with generalized Ornstein-Uhlenbeck reservoir correlations numerically.
Dynamical coupled-channels study of meson production reactions from EBAC@Jlab
Energy Technology Data Exchange (ETDEWEB)
Hiroyuki Kamano
2011-10-01
We present the current status of a combined and simultaneous analysis of meson production reactions based on a dynamical coupled-channels (DCC) model, which is conducted at Excited Baryon Analysis Center (EBAC) of Jefferson Lab.
Onsager's Cross Coupling Effects in Gas Flows Confined to Micro-channels
Wang, Ruijie; Xu, Xinpeng; Xu, Kun; Qian, Tiezheng
2016-01-01
In rarefied gases, mass and heat transport processes interfere with each other, leading to the mechano-caloric effect and thermo-osmotic effect, which are of interest to both theoretical study and practical applications. We employ the unified gas-kinetic scheme to investigate these cross coupling effects in gas flows in micro-channels. Our numerical simulations cover channels of planar surfaces and also channels of ratchet surfaces, with Onsager's reciprocal relation verified for both cases. ...
Exclusive open-charm near-threshold cross sections in a coupled-channel approach
Uglov, T V; Nefediev, A V; Pakhlova, G V; Pakhlov, P N
2016-01-01
Data on open-charm channels collected by the Belle Collaboration are analysed simultaneously using a unitary approach based on a coupled-channel model in a wide energy range $\\sqrt{s}=3.7\\div 4.7$ GeV. The resulting fit provides a remarkably good overall description of the line shapes in all studied channels. Parameters of 5 vector charmonium resonances are extracted from the fit.
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.
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.
Samarin, V. V.
2016-05-01
The time-dependent Schrödinger equation and the coupled channel approach based on the method of perturbed stationary two-center states are used to describe nucleon transfers and fusion in low-energy nuclear reactions. Results of the cross sections calculation for the formation of the 198Au and fusion in the 6He+197Au reaction and for the formation of the 65Zn in 6He+64Zn reaction agree satisfactorily with the experimental data near the barrier. The Feynman's continual integrals calculations for a few-body systems were used for the proposal of the new form of the shell model mean field for helium isotopes.
The S4-S5 linker couples voltage sensing and activation of pacemaker channels.
Chen, J; Mitcheson, J S; Tristani-Firouzi, M; Lin, M; Sanguinetti, M C
2001-09-25
Voltage-gated channels are normally opened by depolarization and closed by repolarization of the membrane. Despite sharing significant sequence homology with voltage-gated K(+) channels, the gating of hyperpolarization-activated, cyclic-nucleotide-gated (HCN) pacemaker channels has the opposite dependence on membrane potential: hyperpolarization opens, whereas depolarization closes, these channels. The mechanism and structural basis of the process that couples voltage sensor movement to HCN channel opening and closing is not understood. On the basis of our previous studies of a mutant HERG (human ether-a-go-go-related gene) channel, we hypothesized that the intracellular linker that connects the fourth and fifth transmembrane domains (S4-S5 linker) of HCN channels might be important for channel gating. Here, we used alanine-scanning mutagenesis of the HCN2 S4-S5 linker to identify three residues, E324, Y331, and R339, that when mutated disrupted normal channel closing. Mutation of a basic residue in the S4 domain (R318Q) prevented channel opening, presumably by disrupting S4 movement. However, channels with R318Q and Y331S mutations were constitutively open, suggesting that these channels can open without a functioning S4 domain. We conclude that the S4-S5 linker mediates coupling between voltage sensing and HCN channel activation. Our findings also suggest that opening of HCN and related channels corresponds to activation of a gate located near the inner pore, rather than recovery of channels from a C-type inactivated state.
Calculations of the indirect nuclear spin-spin coupling constants of PbH4
DEFF Research Database (Denmark)
Kirpekar, Sheela; Sauer, Stephan P. A.
1999-01-01
We report ab initio calculations of the indirect nuclear spin-spin coupling constants of PbH4 using a basis set which was specially optimized for correlated calculations of spin-spin coupling constants. All nonrelativistic contributions and the most important part of the spin-orbit correction were...... approximation and the second-order polarization propagator approximation with coupled-cluster singles and doubles amplitudes. The effects of nuclear motion were investigated by calculating the coupling constants as a function of the totally symmetric stretching coordinate. We find that the Fermi contact term...
Astrophysical S-factor for $^6$Li$(p,\\gamma)$$^7$Be in the coupled-channel Gamow shell model
Dong, G X; Michel, N; Płoszajczak, M
2015-01-01
We have applied the Gamow shell model (GSM) in the coupled-channel representation to study the astrophysical $S$-factor for the proton radiative capture reaction of $^6$Li. Reaction channels are built by coupling the proton wave function expanded in different partial waves with the GSM wave functions of the ground state ($1^+$) and the excited states ($3^+_1$, $0^+_1$ and $2^+_1$) of $^6$Li. All relevant $E1$, $M1$, and $E2$ transitions from the initial continuum states in $^7$Be to the final bound states (${3/2}^-_1$ and ${1/2}^-_1$) states are included. It is found that the calculated total astrophysical $S$ factor for this reaction agrees well with the experimental data.
Coupled-channel analysis of $K\\Sigma$ production on the nucleon up to 2.0 GeV
Cao, Xu; Lenske, H
2013-01-01
A coupled-channel effective Lagrangian model respecting unitary and gauge invariance is applied to the combined analysis of the $(\\pi,\\gamma) N \\to K\\Sigma$ reactions for center of mass energies up to 2 GeV. The recent photoproduction data obtained by the CLAS, CBELSA, LEPS, and GRAAL groups are included into our calculations with the aim to extract the resonance couplings to the $K\\Sigma$ state. Both resonances and background contributions are found to be important to reproduce a correct shape of the angular distributions and polarization observables. Our description to the data is of good quality. The extracted properties of isospin $I = 3/2$ resonances are discussed in detail while the $I = 1/2$ resonances are largely determined by the non-strangeness channels.
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.
Institute of Scientific and Technical Information of China (English)
2008-01-01
Toxins, such as tetraethylammonium (TEA) and tetrodotoxin (TTX), can make potassium or sodium ion channels poisoned, respectively, and hence reduce the number of working ion channels and lead to the diminishment of conductance. In this paper, we have studied by numerical simulations the effects of sodium and potassium ion channel poisoning on the collective spiking activity of an array of coupled stochastic Hodgkin-Huxley (HH) neurons. It is found for a given number of neurons sodium or potas- sium ion channel block can either enhance or reduce the collective spiking regularity, depending on the membrane patch size. For a given smaller or larger patch size, potassium and sodium ion channel block can reduce or enhance the collective spiking regularity, but they have different patch size ranges for the transformation. This result shows that sodium or potassium ion channel block might have dif- ferent effects on the collective spiking activity in coupled HH neurons from the effects for a single neuron, which represents the interplay among the diminishment of maximal conductance and the in- crease of channel noise strength due to the channel blocks, as well as the bi-directional coupling be- tween the neurons.
Institute of Scientific and Technical Information of China (English)
GONG YuBing; XU Bo; MA XiaoGuang; HAN JiQu
2008-01-01
Toxins, such as tetraethylammonium (TEA) and tetrodotoxin (TTX), can make potassium or sodium ion channels poisoned, respectively, and hence reduce the number of working ion channels and lead to the diminishment of conductance. In this paper, we have studied by numerical simulations the effects of sodium and potassium ion channel poisoning on the collective spiking activity of an array of coupled stochastic Hodgkin-Huxley (HH) neurons. It is found for a given number of neurons sodium or potas-sium ion channel block can either enhance or reduce the collective spiking regularity, depending on the membrane patch size. For a given smaller or larger patch size, potassium and sodium ion channel block can reduce or enhance the collective spiking regularity, but they have different patch size ranges for the transformation. This result shows that sodium or potassium ion channel block might have dif-ferent effects on the collective spiking activity in coupled HH neurons from the effects for a single neuron, which represents the interplay among the diminishment of maximal conductance and the in-crease of channel noise strength due to the channel blocks, as well as the bi-directional coupling be-tween the neurons.
Onsager's Cross Coupling Effects in Gas Flows Confined to Micro-channels
Wang, Ruijie; Xu, Kun; Qian, Tiezheng
2016-01-01
In rarefied gases, mass and heat transport processes interfere with each other, leading to the mechano-caloric effect and thermo-osmotic effect, which are of interest to both theoretical study and practical applications. We employ the unified gas-kinetic scheme to investigate these cross coupling effects in gas flows in micro-channels. Our numerical simulations cover channels of planar surfaces and also channels of ratchet surfaces, with Onsager's reciprocal relation verified for both cases. For channels of planar surfaces, simulations are performed in a wide range of Knudsen number and our numerical results show good agreement with the literature results. For channels of ratchet surfaces, simulations are performed for both the slip and transition regimes and our numerical results not only confirm the theoretical prediction [Phys. Rev. Lett. 107, 164502 (2011)] for Knudsen number in the slip regime but also show that the off-diagonal kinetic coefficients for cross coupling effects are maximized at a Knudsen n...
A general approach for calculating coupling impedances of small discontinuities
Kurennoy, S S; Stupakov, G V; Kurennoy, Sergey S; Gluckstern, Robert L; Stupakov, Gennady V
1995-01-01
A general theory of the beam interaction with small discontinuities of the vacuum chamber is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order, and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in a very natural way, the results for the trapped modes due to small discontinuities obtained earlier by a different method.
A General approach for calculating coupling impedances of small discontinuities
Kurennoy, Sergei S.; Gluckstern, Robert L.; Stupakov, Gennady V.
A general theory of the beam interaction with small discontinuities of the vacuum chamber is developed taking into account the reaction of radiated waves back on the discontinuity. The reactive impedance calculated earlier is reproduced as the first order, and the resistive one as the second order of a perturbation theory based on this general approach. The theory also gives, in a very natural way, the results for the trapped modes due to small discontinuities obtained earlier by a different method.
The associated photoproduction of K+ meson off proton within a coupled-channels K-matrix approach
Shyam, R; Lenske, H
2009-01-01
We investigate the p(gamma,K+)Lambda and p(gamma,K+)Sigma^0 reactions within a coupled-channels effective-Lagrangian method which is based on the K-matrix approach. The two-body final channels included are pi-N, eta-N, phi-N, rho-N, gamma-N, K-Lambda, and K-Sigma. Non-resonant meson-baryon interactions are included in the model via nucleon intermediate states in the s- and u-channels and meson exchanges in the t-channel amplitude and the u-channel resonances. The nucleon resonances S11 (1535), S11 (1650), S31 (1620), P11 (1440), P11 (1710), P13 (1720), P33 (1232), P33 (1600), D13 (1520), D13 (1700), and D33 (1700) are included explicitly in the calculations. With a single parameter set which was derived earlier from our analysis of the eta meson photoproduction, the model describes well all the available cross section and polarization data of the SAPHIR collaboration for the two investigated channels. The description of the data of the CLAS collaboration, however, is not of the same quality. In contrast to so...
Radially excited axial mesons and the enigmatic Zc and Zb in a coupled-channel model
Coito, Susana
2016-07-01
The enigmatic charged states Zc(3900 ), Zc(4020 ), Zc(4050 ), Zb(10610 ), and Zb(10650 ) are studied within a coupled-channel Schrödinger model, where radially excited quark-antiquark pairs, with the same angular momenta and isospin as the a1(1260 ) and b1(1235 ), are strongly coupled to their Okubo-Zweig-Iizuka-allowed decay channels D D¯*+D ¯D* and D*D¯*, or B B¯*+B ¯B* and B*B¯*, in S and D waves. Poles, matching the experimental mass and width of the above states, are found by varying only two free parameters. From the wave-function analysis of each resonance, the probability of each of the components contributing to the coupled system is estimated, and predictions can be made for the relative decay fractions among the coupled open-charm or open-bottom decay channels.
Strongly coupled gauge theories: What can lattice calculations teach us?
Hasenfratz, A; Rebbi, C; Weinberg, E; Witzel, O
2015-01-01
The dynamical origin of electroweak symmetry breaking is an open question with many possible theoretical explanations. Strongly coupled systems predicting the Higgs boson as a bound state of a new gauge-fermion interaction form one class of candidate models. Due to increased statistics, LHC run II will further constrain the phenomenologically viable models in the near future. In the meanwhile it is important to understand the general properties and specific features of the different competing models. In this work we discuss many-flavor gauge-fermion systems that contain both massless (light) and massive fermions. The former provide Goldstone bosons and trigger electroweak symmetry breaking, while the latter indirectly influence the infrared dynamics. Numerical results reveal that such systems can exhibit a light $0^{++}$ isosinglet scalar, well separated from the rest of the spectrum. Further, when we set the scale via the $vev$ of electroweak symmetry breaking, we predict a 2 TeV vector resonance which could...
Coupled cluster calculations of neutron-rich nuclei
Hagen, Gaute
2016-09-01
In this talk I will present recent highlights from ab initio computations of atomic nuclei using coupled-cluster methods with state-of-the-art interactions from chiral effective field theory (EFT). The recent progress in computing nuclei from scratch is based on new optimizations of interactions from chiral EFT, and ab initio methods with a polynomial computational cost together with available super computing resources. The physics advancements I will discuss include: (i) accurate nuclear binding energies and radii of light and medium-mass nuclei, (ii) the neutron distribution and electric dipole polarizability of the nucleus 48Ca, (iii) and the structure of the rare nucleus 78Ni from first principles. All these quantities are currently targeted by precision measurements worldwide.
Directional coupling in channel plasmon-polariton waveguides
DEFF Research Database (Denmark)
Zenin, Volodymyr; Volkov, Valentyn S.; Han, Zhanghua
2012-01-01
) technique in a 2-μm-thick gold film and characterized at telecom wavelengths (1425-1630 nm) with near-field optical microscopy. Experimental results reveal strong coupling, resulting in approximately equal power splitting between DC-CPPWs, for small CPPW separations (0.08 and 0.25 µm). The coupling...... gradually deteriorates with the increase of separation between V-grooves and practically vanishes for the separation of 2 µm. The DC-CPPW characteristics observed are found in good agreement with finite-element method (implemented in COMSOL) simulations....
Coupled-channel analysis for 20.4 MeV energy of p-^{64}Zn inelastic scattering
Indian Academy of Sciences (India)
Harun Yücel; Müşfik Taşan
2012-02-01
In this study, a coupled-channel (CC) analysis of the elastic and the inelastic scattering of 20.4 MeV polarized protons from a 64Zn target leading to the deformed 2+, $3^−$, $2^+_2$ states was performed. The CC potential parameters and the deformation parameters of the excited states corresponding to the best ﬁt to the experimental differential cross-sections and the analysing powers data were determined. For $2^+_2$ excited state, a mixed type was used and a good ﬁt to the data was provided. The CC calculation results were compared to the pure distorted wave Born approximation (DWBA) calculation results which were calculated using the new parameters. All calculations were conducted using the computer code ECIS06.
The effects of dual-channel coupling on the transition from amplitude death to oscillation death
Chen, Jiangnan; Liu, Weiqing; Zhu, Yun; Xiao, Jinghua
2016-07-01
Oscillation quenching including amplitude death (AD) and oscillation death (OD) in addition to the transition processes between them have been hot topics in aspect of chaos control, physical and biological applications. The effects of dual-channel coupling on the AD and OD dynamics regimes, and their transition processes in coupled nonidentical oscillators are explored numerically and theoretically. Our results indicate that an additional repulsive coupling tends to shrink the AD domain while it enlarges the OD domain, however, an additional attractive coupling acts inversely. As a result, the transitions from AD to OD are replaced by transitions from oscillation state (OS) to AD or from OS to OD in the dual-channel coupled oscillators with different frequency mismatches. Our results are helpful to better understand the control of AD and OD and their transition processes.
β2-Adrenergic ion-channel coupled receptors as conformational motion detectors.
Directory of Open Access Journals (Sweden)
Lydia N Caro
Full Text Available Ion Channel-Coupled Receptors (ICCRs are artificial proteins comprised of a G protein-coupled receptor and a fused ion channel, engineered to couple channel gating to ligand binding. These novel biological objects have potential use in drug screening and functional characterization, in addition to providing new tools in the synthetic biology repertoire as synthetic K(+-selective ligand-gated channels. The ICCR concept was previously validated with fusion proteins between the K(+ channel Kir6.2 and muscarinic M(2 or dopaminergic D(2 receptors. Here, we extend the concept to the distinct, longer β(2-adrenergic receptor which, unlike M(2 and D(2 receptors, displayed barely detectable surface expression in our Xenopus oocyte expression system and did not couple to Kir6.2 when unmodified. Here, we show that a Kir6.2-binding protein, the N-terminal transmembrane domain of the sulfonylurea receptor, can greatly increase plasma membrane expression of β(2 constructs. We then demonstrate how engineering of both receptor and channel can produce β(2-Kir6.2 ICCRs. Specifically, removal of 62-72 residues from the cytoplasmic C-terminus of the receptor was required to enable coupling, suggesting that ligand-dependent conformational changes do not efficiently propagate to the distal C-terminus. Characterization of the β(2 ICCRs demonstrated that full and partial agonists had the same coupling efficacy, that an inverse agonist had no effect and that the stabilizing mutation E122 W reduced agonist-induced coupling efficacy without affecting affinity. Because the ICCRs are expected to report motions of the receptor C-terminus, these results provide novel insights into the conformational dynamics of the β(2 receptor.
Coupled Cluster Channels in the Homogeneous Electron Gas
Shepherd, James J; Scuseria, Gustavo E
2013-01-01
We discuss diagrammatic modifications to the coupled cluster doubles (CCD) equations, wherein different groups of terms out of rings, ladders, crossed-rings and mosaics can be removed to form approximations to the coupled cluster method, of interest due to their similarity with various types of random phase approximations. The finite uniform electron gas is benchmarked for 14- and 54-electron systems at the complete basis set limit over a wide density range and performance of different flavours of CCD are determined. These results confirm that rings generally overcorrelate and ladders generally undercorrelate; mosaics-only CCD yields a result surprisingly close to CCD. We use a recently developed numerical analysis [J. J. Shepherd and A. Gr\\"uneis, Phys. Rev. Lett. 110, 226401 (2013)] to study the behaviours of these methods in the thermodynamic limit. We determine that the mosaics, on forming the Brueckner Hamltonian, open a gap in the effective one-particle eigenvalues at the Fermi energy. Numerical evidenc...
Deletion of cytosolic gating ring decreases gate and voltage sensor coupling in BK channels.
Zhang, Guohui; Geng, Yanyan; Jin, Yakang; Shi, Jingyi; McFarland, Kelli; Magleby, Karl L; Salkoff, Lawrence; Cui, Jianmin
2017-03-06
Large conductance Ca(2+)-activated K(+) channels (BK channels) gate open in response to both membrane voltage and intracellular Ca(2+) The channel is formed by a central pore-gate domain (PGD), which spans the membrane, plus transmembrane voltage sensors and a cytoplasmic gating ring that acts as a Ca(2+) sensor. How these voltage and Ca(2+) sensors influence the common activation gate, and interact with each other, is unclear. A previous study showed that a BK channel core lacking the entire cytoplasmic gating ring (Core-MT) was devoid of Ca(2+) activation but retained voltage sensitivity (Budelli et al. 2013. Proc. Natl. Acad. Sci. USA http://dx.doi.org/10.1073/pnas.1313433110). In this study, we measure voltage sensor activation and pore opening in this Core-MT channel over a wide range of voltages. We record gating currents and find that voltage sensor activation in this truncated channel is similar to WT but that the coupling between voltage sensor activation and gating of the pore is reduced. These results suggest that the gating ring, in addition to being the Ca(2+) sensor, enhances the effective coupling between voltage sensors and the PGD. We also find that removal of the gating ring alters modulation of the channels by the BK channel's β1 and β2 subunits.
Finite-volume Hamiltonian method for coupled channel interactions in lattice QCD
Wu, Jia-Jun; Thomas, A W; Young, R D
2014-01-01
Within a multi-channel formulation of $\\pi\\pi$ scattering, we investigate the use of the finite-volume Hamiltonian approach to relate lattice QCD spectra to scattering observables. The equivalence of the Hamiltonian approach and the coupled-channel extension of the well-known L\\"uscher formalism is established. Unlike the single channel system, the spectra at a single lattice volume in the coupled channel case do not uniquely determine the scattering parameters. We investigate the use of the Hamiltonian framework as a method to directly fit the lattice spectra and thereby extract the scattering phase shifts and inelasticities. We find that with a modest amount of lattice data, the scattering parameters can be reproduced rather well, with only a minor degree of model dependence.
THE COUPLING ELEMENT CALCULATION OF COMBINED WOODEN BAR FOR TURNOUTS
Directory of Open Access Journals (Sweden)
O. M. Patlasov
2015-11-01
Full Text Available Purpose. The deficit of permanent way (PW material elements leads to a revision of the re-use of old serviceable object after their replacement or repair. As an example is the following fact, that after the wear in the under-rail area of wooden sleepers and beams, or other defects that prevent their further exploitation, there is an acute issue of their planned replacement. Usually, the required minimum margin of sleepers is always in the track service brigades. As for the wooden beams the length of which in the turnouts is up to 5 m, there is not always possible quickly replace them due to the lack of size in the short term. Therefore, the geometric dimensions of the connect elements of the two halves of the beams or sleepers in a single rigid structure were proposed and justified and its characteristics do not differ from solid beam. Methodology. The authors considered the calculation algorithm of wooden elements connection and mathematical models that describe the elastic properties of base. The most adequate technique that fully characterizes the interactions beam in the form of a beam of finite length on the ballast was determined. Findings. The qualitative and quantitative verification of the results showed a very good agreement between the values of bending moments, shear forces and deflections that were obtained by the finite difference method (FDM and the analytical method. It gives the reason to believe that the received geometric dimensions of nag connection can be recommended to employees of track facilities to connect the wooden sleepers on the switches and crossovers. Originality. The nag connection geometrical sizes of two wooden sleepers in the beam for using on switches were substantiated. Practical value. The proposed joint design allows re-using of renovated old wooden sleepers and bars. This design can be applied not only for the connection of conventional wooden sleepers in the beam of desired length, but also to create the
Banik, Subrata; Pal, Sourav; Prasad, M Durga
2010-10-12
An effective operator approach based on the coupled cluster method is described and applied to calculate vibrational expectation values and absolute transition matrix elements. Coupled cluster linear response theory (CCLRT) is used to calculate excited states. The convergence pattern of these properties with the rank of the excitation operator is studied. The method is applied to a water molecule. Arponen-type double similarity transformation in extended coupled cluster (ECCM) framework is also used to generate an effective operator, and the convergence pattern of these properties is compared to the normal coupled cluster (NCCM) approach. It is found that the coupled cluster method provides an accurate description of these quantities for low lying vibrational excited states. The ECCM provides a significant improvement for the calculation of the transition matrix elements.
Associated photoproduction of K+ mesons off protons within a coupled-channels K-matrix approach
Shyam, R.; Scholten, O.; Lenske, H.
2010-01-01
We investigate the p(γ,K+)Λ and p(γ,K+)Σ0 reactions within a coupled-channels effective-Lagrangian method that is based on the K-matrix approach. The two-body final channels included are πN, ηN, ϕN, ρN, γN, KΛ, and KΣ. Nonresonant meson-baryon interactions are included in the model via nucleon inter
Critical role of gap junction coupled KATP channel activity for regulated insulin secretion.
Directory of Open Access Journals (Sweden)
Jonathan V Rocheleau
2006-02-01
Full Text Available Pancreatic beta-cells secrete insulin in response to closure of ATP-sensitive K+ (KATP channels, which causes membrane depolarization and a concomitant rise in intracellular Ca2+ (Cai. In intact islets, beta-cells are coupled by gap junctions, which are proposed to synchronize electrical activity and Cai oscillations after exposure to stimulatory glucose (>7 mM. To determine the significance of this coupling in regulating insulin secretion, we examined islets and beta-cells from transgenic mice that express zero functional KATP channels in approximately 70% of their beta-cells, but normal KATP channel density in the remainder. We found that KATP channel activity from approximately 30% of the beta-cells is sufficient to maintain strong glucose dependence of metabolism, Cai, membrane potential, and insulin secretion from intact islets, but that glucose dependence is lost in isolated transgenic cells. Further, inhibition of gap junctions caused loss of glucose sensitivity specifically in transgenic islets. These data demonstrate a critical role of gap junctional coupling of KATP channel activity in control of membrane potential across the islet. Control via coupling lessens the effects of cell-cell variation and provides resistance to defects in excitability that would otherwise lead to a profound diabetic state, such as occurs in persistent neonatal diabetes mellitus.
Critical role of gap junction coupled KATP channel activity for regulated insulin secretion.
Rocheleau, Jonathan V; Remedi, Maria S; Granada, Butch; Head, W Steven; Koster, Joseph C; Nichols, Colin G; Piston, David W
2006-02-01
Pancreatic beta-cells secrete insulin in response to closure of ATP-sensitive K+ (KATP) channels, which causes membrane depolarization and a concomitant rise in intracellular Ca2+ (Cai). In intact islets, beta-cells are coupled by gap junctions, which are proposed to synchronize electrical activity and Cai oscillations after exposure to stimulatory glucose (>7 mM). To determine the significance of this coupling in regulating insulin secretion, we examined islets and beta-cells from transgenic mice that express zero functional KATP channels in approximately 70% of their beta-cells, but normal KATP channel density in the remainder. We found that KATP channel activity from approximately 30% of the beta-cells is sufficient to maintain strong glucose dependence of metabolism, Cai, membrane potential, and insulin secretion from intact islets, but that glucose dependence is lost in isolated transgenic cells. Further, inhibition of gap junctions caused loss of glucose sensitivity specifically in transgenic islets. These data demonstrate a critical role of gap junctional coupling of KATP channel activity in control of membrane potential across the islet. Control via coupling lessens the effects of cell-cell variation and provides resistance to defects in excitability that would otherwise lead to a profound diabetic state, such as occurs in persistent neonatal diabetes mellitus.
Analytical calculation of the transition to complete phase synchronization in coupled oscillators
Indian Academy of Sciences (India)
P Muruganandam; F F Ferreira; H F El-Nashar; H A Cerdeira
2008-06-01
Here we present a system of coupled phase oscillators with nearest neighbors coupling, which we study for different boundary conditions. We concentrate at the transition to the total synchronization. We are able to develop exact solutions for the value of the coupling parameter when the system becomes completely synchronized, for the case of periodic boundary conditions as well as for a chain with fixed ends. We compare the results with those calculated numerically.
Indian Academy of Sciences (India)
S Haddad
2010-09-01
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 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.
Coupled-channel Dalitz plot analysis of $D^+\\to K^- \\pi^+\\pi^+$ decay
Nakamura, Satoshi X
2016-01-01
We demonstrate that partial wave amplitudes extracted from $D^+\\to K^-\\pi^+\\pi^+$ Dalitz plot with a unitary coupled-channel model are significantly different from those obtained with an isobar model. The unitary coupled-channel model takes account of hadronic rescattering mechanisms involving all three mesons that have been missed in conventioanl isobar model analyses. The rescattering mechanisms contribute largely, and can triplicate the $D^+\\to {K}^-\\pi^+\\pi^+$ decay width within our analysis. These findings deliver a warning that analysis results obtained with isobar models should be looked with a caution. The determination of the CKM angle $\\gamma/\\phi_3$ is a highly relevant problem.
Description of Four-Body Breakup Reaction with the Method of Continuum-Discretized Coupled-Channels
Egami, Tomoaki; Ogata, Kazuyuki; Yahiro, Masanobu
2008-01-01
We present a method for smoothing discrete breakup $S$-matrix elements calculated by the method of continuum-discretized coupled-channels (CDCC). This smoothing method makes it possible to apply CDCC to four-body breakup reactions. The reliability of the smoothing method is confirmed for two cases, $^{58}$Ni($d$, $p n$) at 80 MeV and the $E1$ transition of $^6$He. We apply CDCC with the smoothing method to $^6$He breakup reaction at 22.5 MeV. Multi-step breakup processes are found to be important.
Energy Technology Data Exchange (ETDEWEB)
Nadeem, Sohail; Akram, Safia [Quaid-i-Azam University, Department of Mathematics, Islamabad (Pakistan)
2011-01-15
The present paper investigates the peristaltic transport of a couple stress fluid in an asymmetric channel with the effect of the induced magnetic field. The exact solutions of momentum and the magnetic field equations have been calculated under the assumptions of long wave length and low but finite Reynolds number. The expression for pressure rise has been computed numerically using mathematics software Mathematica. The graphical results have been presented to discuss the physical behavior of various physical parameters of interest. Finally, the trapping phenomena have been discussed for various physical parameters. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Hiroyuki Kamano
2012-04-01
We review a global analysis of meson production reactions off the nucleons by a collaboration at Excited Baryon Analysis Center of Jefferson Lab. The analysis is pursued with a dynamical coupled-channels approach, within which the dynamics of multi-channel reaction processes are taken into account in a fully consistent way with the two-body as well as three-body unitarity of the S-matrix. With this approach, new features of nucleon excitations are revealed as resonant particles originating from the non-trivial multi-channel reaction dynamics, which cannot be addressed by static hadron models where the nucleon excitations are treated as stable particles.
Simulations of Laser Pulse Coupling and Transmission Efficiency in Plasma Channels
Giacone, Rodolfo; Cary, John R; Dimitrov, Dimitre; Esarey, Eric; Geddes, Cameron G R; Leemans, Wim; Messmer, Peter
2005-01-01
Optical guiding of the laser pulse in a laser wakefield accelerator (LWFA) via plasma channels can greatly increase the interaction length and, hence, the maximun energy of trapped electrons.* Energy efficient coupling of laser pulses from vacuum into plasma channels is very important for optimal LWFA performance. We present 2D particle-in-cell simulations of this problem using the VORPAL code.** Some of the mechanisms considered are enhanced leakage of laser energy transversely through the channel walls, enhanced refraction due to tunneling ionization of neutral gas on the periphery of the gas jet, ionization of neutral gas by transverse wings of the laser pulse and effect of the pulse being off axis of the channel. Using power spectral diagnostics,*** we are able to differentiate between pump depletion and leakage from the channel. The results from our simulations show that for short (≈λp
Multi channel quantum defect theory calculations of the Rydberg spectra of HCO
Douguet, Nicolas; Orel, Ann
2014-05-01
We present a first-principles theoretical study of the photoionization spectra of vibrationally autoionizing Rydberg states converging to excited states of HCO+. The clamped-nuclei scattering matrix, quantum defects parameters and transition dipole moments are explicitly calculated using the complex variational Kohn technique. The multi-channel quantum defect theory and vibrational frame transformation are then used to calculate the absorption spectrum. The results are compared with experimental data on double-resonance spectroscopy of the high Rydberg states of formyl radical. This work is supported by the DOE Office of Basic Energy Science and the National Science Foundation, Grant No's PHY-10-68785 and PHY-11-60611.
Energy Technology Data Exchange (ETDEWEB)
Jeong, J.J.; Joo, H.G.; Cho, B.O.; Zee, S.Q.; Lee, W.J. [Korea Atomic Energy Research Inst., Daejeon (Korea, Republic of)
2001-07-01
To assess the performance of KAERI coupled multi-dimensional system thermal- hydraulics (T/H) and three-dimensional (3-D) kinetics code, MARS/MASTER, Exercise III of the OECD main steam line break benchmark problem is solved. The coupled code is capable of employing an individual flow channel for each fuel assembly as well as lumped ones. The basic analysis model of the reference plant consists of four major components: a 3-D core neutronics model, a 3-D thermal-hydraulic model for the reactor vessel employing lumped flow channels, a refined core T/H model and a 1-D T/H model for coolant system. Calculations were performed with and without the refined core T/H model. The results of the basic calculation performed without the refined core T/H model show that the core power distribution evolves to a highly localized shape due to the presence of a stuck rod, as well as asymmetric flow distribution in the reactor core. The results of the refined core T/H model indicate that the local peaking factor can be reduced by as much as 22 % through accurate representation of the local T/H feedback effects. Nonetheless, the global transient behaviors are not significantly affected. (author)
Raddatz, Natalia; Castillo, Juan P; Gonzalez, Carlos; Alvarez, Osvaldo; Latorre, Ramon
2014-12-19
Expressed in somatosensory neurons of the dorsal root and trigeminal ganglion, the transient receptor potential melastatin 8 (TRPM8) channel is a Ca(2+)-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.
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)
Lutnæs, Ola B.; Teale, Andrew M.; Helgaker, Trygve; Tozer, David J.; Ruud, Kenneth; Gauss, Jürgen
2009-10-01
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.
Kasai, Kenta; Sakaniwa, Kohichi
2012-01-01
We study LDPC codes for the channel with $2^m$-ary input $\\underline{x}\\in \\GF(2)^m$ and output $\\underline{y}=\\underline{x}+\\underline{z}\\in \\GF(2)^m$. The receiver knows a subspace $V\\subset \\GF(2)^m$ from which $\\underline{z}=\\underline{y}-\\underline{x}$ is uniformly chosen. Or equivalently, the receiver receives an affine subspace $\\underline{y}-V$ where $\\underline{x}$ lies. We consider a joint iterative decoder involving the channel detector and the LDPC decoder. The decoding system considered in this paper can be viewed as a simplified model of the joint iterative decoder over non-binary modulated signal inputs e.g., $2^m$-QAM. We evaluate the performance of binary spatially-coupled MacKay-Neal code by density evolution. EXIT-like function curve calculations reveal that iterative decoding threshold values are very close to the Shannon limit.
Energy Technology Data Exchange (ETDEWEB)
Fujimoto, Kazuhiro J., E-mail: fujimoto@ruby.kobe-u.ac.jp [Department of Computational Science, Graduate School of System Informatics, Kobe University, 1-1, Rokkodai, Nada, Kobe 657-8501 (Japan)
2014-12-07
A transition charge, dipole, and quadrupole from electrostatic potential (TrESP-CDQ) method for electronic coupling calculations is proposed. The TrESP method is based on the classical description of electronic Coulomb interaction between transition densities for individual molecules. In the original TrESP method, only the transition charge interactions were considered as the electronic coupling. In the present study, the TrESP method is extended to include the contributions from the transition dipoles and quadrupoles as well as the transition charges. Hence, the self-consistent transition density is employed in the ESP fitting procedure. To check the accuracy of the present approach, several test calculations are performed to a helium dimer, a methane dimer, and an ethylene dimer. As a result, the TrESP-CDQ method gives a much improved description of the electronic coupling, compared with the original TrESP method. The calculated results also show that the self-consistent treatment to the transition densities contributes significantly to the accuracy of the electronic coupling calculations. Based on the successful description of the electronic coupling, the contributions to the electronic coupling are also analyzed. This analysis clearly shows a negligible contribution of the transition charge interaction to the electronic coupling. Hence, the distribution of the transition density is found to strongly influence the magnitudes of the transition charges, dipoles, and quadrupoles. The present approach is useful for analyzing and understanding the mechanism of excitation-energy transfer.
A method to fast determine the coupling coefficients in CI calculation
Institute of Scientific and Technical Information of China (English)
甘正汀; 苏克和; 王育邠; 文振翼
1999-01-01
A new algorithm for evaluating the coupling coefficients and the addresses of molecular integrals in configuration interaction (CI) calculations is presented, which leads to an improved CI calculation program CGUGA. The validity and efficiency of the new code are compared with other programs, such as MELD and GAUSSIAN-94.
Hu, Zhaoyan; Lu, Lijun; Zhang, Tianyi; Chen, Zhenglong; Zhang, Tao
2013-12-01
This paper mainly studies the driving system of centrifugal blood pump for extracorporeal circulation, with the core being disc magnetic coupling. Structure parameters of disc magnetic coupling are related to the ability of transferring magnetic torque. Therefore, it is necessary to carry out disc magnetic coupling permanent magnet pole number (n), air gap length (L(g)), permanent magnet thickness (L(m)), permanent magnet body inside diameter (R(i)) and outside diameter (R(o)), etc. thoroughly. This paper adopts the three-dimensional static magnetic field edge element method of Ansys for numerical calculation, and analyses the relations of magnetic coupling each parameter to transmission magnetic torque. It provides a good theory basis and calculation method for further optimization of the disc magnetic coupling.
Dynamical coupled-channels model for neutrino-induced meson productions in resonance region
Nakamura, S X; Sato, T
2015-01-01
A dynamical coupled-channels (DCC) model for neutrino-nucleon reactions in the resonance region is developed. Starting from the DCC model that we have previously developed through an analysis of $\\pi N, \\gamma N\\to \\pi N, \\eta N, K\\Lambda, K\\Sigma$ reaction data for $W\\le 2.1$ GeV, we extend the model of the vector current to $Q^2\\le$ 3.0 (GeV/$c$)$^2$ by analyzing electron-induced reaction data for both proton and neutron targets. We derive axial-current matrix elements that are related to the $\\pi N$ interactions of the DCC model through the Partially Conserved Axial Current (PCAC) relation. Consequently, the interference pattern between resonant and non-resonant amplitudes is uniquely determined. We calculate cross sections for neutrino-induced meson productions, and compare them with available data. Our result for the single-pion production reasonably agrees with the data. We also make a comparison with the double-pion production data. Our model is the first DCC model that can give the double-pion product...
Dynamical coupled-channel model of meson production reactions in the nucleon resonance region
Matsuyama, A; Sato, T
2006-01-01
A dynamical coupled-channel model is presented for investigating the nucleon resonances in the meson production reactions induced by pions and photons. The model is based on an energy-independent Hamiltonian which is derived from a set of Lagrangians by using a unitary transformation method. By applying the projection operator techniques,we derive a set of coupled-channel equations which satisfy the unitarity conditions within the channel space spanned by the considered two-particle meson-baryon states and the three-particle $\\pi\\pi N$ state. We present and explain in detail a numerical method based on a spline-function expansion for solving the resulting coupled-channel equations which contain logarithmically divergent one-particle-exchange driving terms resulted from the $\\pi\\pi N$ unitarity cut. We show that this driving term can generate rapidly varying structure in the reaction amplitudes associated with the unstable particle channels. It also has large effects in determining the two-pion production cros...
Golden, John M.; Halperin, Bertrand I.
1996-12-01
We extend earlier results on the relation between the dimensionless tunneling channel conductance g and the fractional Coulomb-blockade peak splitting f for two electrostatically equivalent dots connected by an arbitrary number Nch of tunneling channels with bandwidths W much larger than the two-dot differential charging energy U2. By calculating f through the second order in g in the limit of weak coupling (g-->0), we illuminate the difference in behavior of the large-Nch and small-Nch regimes and make more plausible extrapolation to the strong-coupling (g-->1) limit. For the special case of Nch=2 and strong coupling, we eliminate an apparent ultraviolet divergence and obtain the next leading term of an expansion in (1-g). We show that the results we calculate are independent of such band structure details as the fraction of occupied fermionic single-particle states in the weak-coupling theory and the nature of the cutoff in the bosonized strong-coupling theory. The results agree with calculations for metallic junctions in the Nch-->∞ limit and improve the previous good agreement with recent two-channel experiments.
Communication: Finite size correction in periodic coupled cluster theory calculations of solids
Liao, Ke; Grüneis, Andreas
2016-10-01
We present a method to correct for finite size errors in coupled cluster theory calculations of solids. The outlined technique shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations. However, our approach does not require the calculation of density matrices. Furthermore we show that the proposed finite size corrections achieve chemical accuracy in the convergence of second-order Møller-Plesset perturbation and coupled cluster singles and doubles correlation energies per atom for insulating solids with two atomic unit cells using 2 × 2 × 2 and 3 × 3 × 3 k-point meshes only.
Cx36 makes channels coupling human pancreatic beta-cells, and correlates with insulin expression
Serre-Beinier, Veronique; Bosco, Domenico; Zulianello, Laurence; Charollais, Anne; Caille, Dorothee; Charpantier, Eric; Gauthier, Benoit R.; Diaferia, Giuseppe R.; Giepmans, Ben N.; Lupi, Roberto; Marchetti, Piero; Deng, Shaoping; Buhler, Leo; Berney, Thierry; Cirulli, Vincenzo; Meda, Paolo
2009-01-01
Previous studies have documented that the insulin-producing beta-cells of laboratory rodents are coupled by gap junction channels made solely of the connexin36 (Cx36) protein, and have shown that loss of this protein desynchronizes beta-cells, leading to secretory defects reminiscent of those observ
Cx36 makes channels coupling human pancreatic beta-cells, and correlates with insulin expression
Serre-Beinier, Veronique; Bosco, Domenico; Zulianello, Laurence; Charollais, Anne; Caille, Dorothee; Charpantier, Eric; Gauthier, Benoit R.; Diaferia, Giuseppe R.; Giepmans, Ben N.; Lupi, Roberto; Marchetti, Piero; Deng, Shaoping; Buhler, Leo; Berney, Thierry; Cirulli, Vincenzo; Meda, Paolo
2009-01-01
Previous studies have documented that the insulin-producing beta-cells of laboratory rodents are coupled by gap junction channels made solely of the connexin36 (Cx36) protein, and have shown that loss of this protein desynchronizes beta-cells, leading to secretory defects reminiscent of those observ
Filatov, Michael; Cremer, Dieter
2004-06-22
A new method for calculating the indirect nuclear spin-spin coupling constant within the regular approximation to the exact relativistic Hamiltonian is presented. The method is completely analytic in the sense that it does not employ numeric integration for the evaluation of relativistic corrections to the molecular Hamiltonian. It can be applied at the level of conventional wave function theory or density functional theory. In the latter case, both pure and hybrid density functionals can be used for the calculation of the quasirelativistic spin-spin coupling constants. The new method is used in connection with the infinite-order regular approximation with modified metric (IORAmm) to calculate the spin-spin coupling constants for molecules containing heavy elements. The importance of including exact exchange into the density functional calculations is demonstrated.
Molar conductivity calculation of Li-ion battery electrolyte based on mode coupling theory
Pu, Weihua; He, Xiangming; Lu, Jiufang; Jiang, Changyin; Wan, Chunrong
2005-12-01
A method is proposed to calculate molar conductivity based on mode coupling theory in which the ion transference number is introduced into the theory. The molar conductivities of LiPF6, LiClO4, LiBF4, LiAsF6 in PC (propylene carbonate) are calculated based on this method. The results fit well to the literature data. This presents a potential way to calculate the conductivities of Li-ion battery electrolytes.
The calculation of indirect nuclear spin-spin coupling constants in large molecules.
Watson, Mark A; Sałek, Paweł; Macak, Peter; Jaszuński, Michał; Helgaker, Trygve
2004-09-20
We present calculations of indirect nuclear spin-spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear-scaling techniques in the evaluation of the Coulomb and exchange-correlation contributions to the electronic energy, allow us to study indirect spin-spin couplings in molecules of biological interest, without having to construct artificial model systems. In addition to presenting a statistical analysis of the large number of short-range coupling constants in large molecular systems, we analyse the asymptotic dependence of the indirect nuclear spin-spin coupling constants on the internuclear separation. In particular, we demonstrate that, in a sufficiently large one-electron basis set, the indirect spin-spin coupling constants become proportional to the inverse cube of the internuclear separation, even though the diamagnetic and paramagnetic spin-orbit contributions to the spin-spin coupling constants separately decay as the inverse square of this separation. By contrast, the triplet Fermi contact and spin-dipole contributions to the indirect spin-spin coupling constants decay exponentially and as the inverse cube of the internuclear separation, respectively. Thus, whereas short-range indirect spin-spin coupling constants are usually dominated by the Fermi contact contribution, long-range coupling constants are always dominated by the negative diamagnetic spin-orbit contribution and by the positive paramagnetic spin-orbit contribution, with small spin-dipole and negligible Fermi contact contributions.
Electrical coupling between the human serotonin transporter and voltage-gated Ca(2+) channels.
Ruchala, Iwona; Cabra, Vanessa; Solis, Ernesto; Glennon, Richard A; De Felice, Louis J; Eltit, Jose M
2014-07-01
Monoamine transporters have been implicated in dopamine or serotonin release in response to abused drugs such as methamphetamine or ecstasy (MDMA). In addition, monoamine transporters show substrate-induced inward currents that may modulate excitability and Ca(2+) mobilization, which could also contribute to neurotransmitter release. How monoamine transporters modulate Ca(2+) permeability is currently unknown. We investigate the functional interaction between the human serotonin transporter (hSERT) and voltage-gated Ca(2+) channels (CaV). We introduce an excitable expression system consisting of cultured muscle cells genetically engineered to express hSERT. Both 5HT and S(+)MDMA depolarize these cells and activate the excitation-contraction (EC)-coupling mechanism. However, hSERT substrates fail to activate EC-coupling in CaV1.1-null muscle cells, thus implicating Ca(2+) channels. CaV1.3 and CaV2.2 channels are natively expressed in neurons. When these channels are co-expressed with hSERT in HEK293T cells, only cells expressing the lower-threshold L-type CaV1.3 channel show Ca(2+) transients evoked by 5HT or S(+)MDMA. In addition, the electrical coupling between hSERT and CaV1.3 takes place at physiological 5HT concentrations. The electrical coupling between monoamine neurotransmitter transporters and Ca(2+) channels such as CaV1.3 is a novel mechanism by which endogenous substrates (neurotransmitters) or exogenous substrates (like ecstasy) could modulate Ca(2+)-driven signals in excitable cells.
Directory of Open Access Journals (Sweden)
Astrid Zayas-Santiago
Full Text Available BACKGROUND: 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. METHODS: 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. RESULTS: 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. CONCLUSION: 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
Kong, Wei-Jia; Guo, Chang-Kai; Zhang, Xiao-Wen; Chen, Xiong; Zhang, Song; Li, Guan-Qiao; Li, Zhi-Wang; Van Cauwenberge, Paul
2007-01-19
Molecular biological studies and electrophysiological data have demonstrated that acetylcholine (ACh) is the principal cochlear and vestibular efferent neurotransmitter among mammalians. However, the functional roles of ACh in type II vestibular hair cells (VHCs II) among mammalians are still unclear, with the exception of the well-known alpha9-containing nicotinic ACh receptor (alpha9-containing nAChR)-activated small conductance, calcium-dependent potassium current (SK) in cochlear hair cells and frog saccular hair cells. The activation of SK current was necessary for the calcium influx through the alpha9-containing nAChR. Recently, we have demonstrated that ACh-induced big conductance, calcium-dependent potassium current (BK) was present in VHCs II of the vestibular end-organ of guinea pig. In this study, the nature of calcium influx for the activation of ACh-induced BK current in saccular VHCs II of guinea pig was investigated. Following extracellular perfusion of ACh, saccular VHCs II displayed a sustained outward current, which was sensitive to iberiotoxin (IBTX). High concentration of apamin failed to inhibit the current amplitude of ACh-induced outward current. Intracellular application of Cs(+) completely abolished the current evoked by ACh. ACh-induced current was potently inhibited by nifedipine, nimodipine, Cd(2+) and Ni(2+), respectively. The inhibition potency of these four calcium channel antagonists was nimodipine>nifedipine>cadmium>nickel. The L-type Ca(2+) channels agonist, (-)-Bay-K 8644 mimicked the effect of ACh and activated an IBTX-sensitive current. In addition, partial VHCs II displayed a biphasic waveform. In conclusion, the present data showed that in the guinea pig saccular VHCs II, ACh-induced BK channel was coupled with the calcium channel, but not the receptor. The perfusion of ACh will drive the opening of calcium channels; the influx of calcium ions will then activate the BK current.
Isogai, Ayu; Lee, Ken; Mitsui, Retsu; Hashitani, Hikaru
2016-09-01
We investigated the role of TRPV4 channels (TRPV4) in regulating the contractility of detrusor smooth muscle (DSM) and muscularis mucosae (MM) of the urinary bladder. Distribution of TRPV4 in DSM and MM of guinea-pig bladders was examined by fluorescence immunohistochemistry. Changes in the contractility of DSM and MM bundles were measured using isometric tension recording. Intracellular Ca(2+) dynamics were visualized by Cal-520 fluorescent Ca(2+) imaging, while membrane potential changes were recorded using intracellular microelectrode technique. DSM and MM expressed TRPV4 immunoreactivity. GSK1016790A (GSK, 1 nM), a TRPV4 agonist, evoked a sustained contraction in both DSM and MM associated with a cessation of spontaneous phasic contractions in a manner sensitive to HC-067047 (10 μM), a TRPV4 antagonist. Iberiotoxin (100 nM) and paxilline (1 μM), large conductance Ca(2+)-activated K(+) (BK) channel blockers restored the spontaneous contractions in GSK. The sustained contractions in DSM and MM were reduced by nifedipine (10 μM), a blocker of L-type voltage-dependent Ca(2+) channels (LVDCCs) by about 40 % and by nominally Ca(2+)-free solution by some 90 %. GSK (1 nM) abolished spontaneous Ca(2+) transients, increased basal Ca(2+) levels and also prevented spontaneous action potential discharge associated with DSM membrane hyperpolarization. In conclusion, Ca(2+) influx through TRPV4 appears to activate BK channels to suppress spontaneous contractions and thus a functional coupling of TRPV4 with BK channels may act as a self-limiting mechanism for bladder contractility during its storage phase. Despite the membrane hyperpolarization in GSK, Ca(2+) entry mainly through TRPV4 develops the tonic contraction.
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values.
Schober, Christoph; Reuter, Karsten; Oberhofer, Harald
2016-02-07
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or "flavors" of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer), we find that our new scheme gives improved electronic couplings for HAB7 (-6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (-15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments.
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
Energy Technology Data Exchange (ETDEWEB)
Schober, Christoph; Reuter, Karsten; Oberhofer, Harald, E-mail: harald.oberhofer@ch.tum.de [Chair for Theoretical Chemistry, Technische Universität München, Lichtenbergstr. 4, D-85747 Garching (Germany)
2016-02-07
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or “flavors” of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer), we find that our new scheme gives improved electronic couplings for HAB7 (−6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (−15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments.
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.
Dynamical coupled-channels study of pi N --> pi pi N reactions
Kamano, H; Lee, T -S H; Matsuyama, A; Sato, T
2008-01-01
As a step toward performing a complete coupled-channels analysis of the world data of pi N, gamma^* N --> pi N, eta N, pi pi N reactions, the pi N --> pi pi N reactions are investigated starting with the dynamical coupled-channels model developed in Phys. Rev. C76, 065201 (2007). The channels included are pi N, eta N, and pi pi N which has pi Delta, rho N, and sigma N resonant components. The non-resonant amplitudes are generated from solving a set of coupled-channels equations with the meson-baryon potentials defined by effective Lagrangians. The resonant amplitudes are generated from 16 bare excited nucleon (N^*) states which are dressed by the non-resonant interactions as constrained by the unitarity condition. The available total cross section data of pi^+ p --> pi^+ pi^+ n, pi^+ pi^0p and pi^- p --> pi^+ pi^- n, pi^- pi^0 n, pi^0 pi^0 n can be reproduced to a very large extent both in magnitudes and energy-dependence. Possible improvements of the model are investigated, in particular on the role of the n...
Directory of Open Access Journals (Sweden)
Peter KAŠŠAY
2014-12-01
Full Text Available Pneumatic flexible shaft couplings allow the change of their stiffness by the pressure change of gaseous medium in their pneumatic flexible elements, allowing their use as a device for continuous tuning of torsional oscillating mechanical systems directly during operation. The aim of this paper is to verify the accuracy of compression volume modeling method on existing pneumatic flexible coupling, by comparison of static load characteristics obtained experimentally with characteristics calculated from mathematical and physical model.
STIM1 dimers undergo unimolecular coupling to activate Orai1 channels
Zhou, Yandong; Wang, Xizhuo; Wang, Xianming; Loktionova, Natalia A.; Cai, Xiangyu; Nwokonko, Robert M.; Vrana, Erin; Wang, Youjun; Rothberg, Brad S.; Gill, Donald L.
2015-09-01
The endoplasmic reticulum (ER) Ca2+ sensor, STIM1, becomes activated when ER-stored Ca2+ is depleted and translocates into ER-plasma membrane junctions where it tethers and activates Orai1 Ca2+ entry channels. The dimeric STIM1 protein contains a small STIM-Orai-activating region (SOAR)--the minimal sequence sufficient to activate Orai1 channels. Since SOAR itself is a dimer, we constructed SOAR concatemer-dimers and introduced mutations at F394, which is critical for Orai1 coupling and activation. The F394H mutation in both SOAR monomers completely blocks dimer function, but F394H introduced in only one of the dimeric SOAR monomers has no effect on Orai1 binding or activation. This reveals an unexpected unimolecular coupling between STIM1 and Orai1 and argues against recent evidence suggesting dimeric interaction between STIM1 and two adjacent Orai1 channel subunits. The model predicts that STIM1 dimers may be involved in crosslinking between Orai1 channels with implications for the kinetics and localization of Orai1 channel opening.
Alqadah, Amel; Hsieh, Yi-Wen; Schumacher, Jennifer A; Wang, Xiaohong; Merrill, Sean A; Millington, Grethel; Bayne, Brittany; Jorgensen, Erik M; Chuang, Chiou-Fen
2016-01-01
The C. elegans AWC olfactory neuron pair communicates to specify asymmetric subtypes AWCOFF and AWCON in a stochastic manner. Intercellular communication between AWC and other neurons in a transient NSY-5 gap junction network antagonizes voltage-activated calcium channels, UNC-2 (CaV2) and EGL-19 (CaV1), in the AWCON cell, but how calcium signaling is downregulated by NSY-5 is only partly understood. Here, we show that voltage- and calcium-activated SLO BK potassium channels mediate gap junction signaling to inhibit calcium pathways for asymmetric AWC differentiation. Activation of vertebrate SLO-1 channels causes transient membrane hyperpolarization, which makes it an important negative feedback system for calcium entry through voltage-activated calcium channels. Consistent with the physiological roles of SLO-1, our genetic results suggest that slo-1 BK channels act downstream of NSY-5 gap junctions to inhibit calcium channel-mediated signaling in the specification of AWCON. We also show for the first time that slo-2 BK channels are important for AWC asymmetry and act redundantly with slo-1 to inhibit calcium signaling. In addition, nsy-5-dependent asymmetric expression of slo-1 and slo-2 in the AWCON neuron is necessary and sufficient for AWC asymmetry. SLO-1 and SLO-2 localize close to UNC-2 and EGL-19 in AWC, suggesting a role of possible functional coupling between SLO BK channels and voltage-activated calcium channels in AWC asymmetry. Furthermore, slo-1 and slo-2 regulate the localization of synaptic markers, UNC-2 and RAB-3, in AWC neurons to control AWC asymmetry. We also identify the requirement of bkip-1, which encodes a previously identified auxiliary subunit of SLO-1, for slo-1 and slo-2 function in AWC asymmetry. Together, these results provide an unprecedented molecular link between gap junctions and calcium pathways for terminal differentiation of olfactory neurons.
Coupled-cluster calculations of properties of Boron atom as a monovalent system
Gharibnejad, H
2015-01-01
We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated as a monovalent system. We explore performance of the CC method at various approximations. Our most complete treatment involves singles, doubles and the leading valence triples. The calculations are done using several approximations in the coupled-cluster (CC) method. The results are within 0.2-0.4% of the energy benchmarks. The hyperfine constants are reproduced with 1-2% accuracy.
A method for calculating turbulent boundary layers and losses in the flow channels of turbomachines
Schumann, Lawrence F.
1987-01-01
An interactive inviscid core flow-boundary layer method is presented for the calculation of turbomachine channel flows. For this method, a one-dimensional inviscid core flow is assumed. The end-wall and blade surface boundary layers are calculated using an integral entrainment method. The boundary layers are assumed to be collateral and thus are two-dimensional. The boundary layer equations are written in a streamline coordinate system. The streamwise velocity profiles are approximated by power law profiles. Compressibility is accounted for in the streamwise direction but not in the normal direction. Equations are derived for the special cases of conical and two-dimensional rectangular diffusers. For these cases, the assumptions of a one-dimensional core flow and collateral boundary layers are valid. Results using the method are compared with experiment and good quantitative agreement is obtained.
First principles calculations of interlayer exchange coupling in bcc Fe/Cu/Fe structures
Energy Technology Data Exchange (ETDEWEB)
Kowalewski, M.; Heninrich, B. [Simon Fraser Univ., Burnaby, British Columbia (Canada); Schulthess, T.C.; Butler, W.H. [Oak Ridge National Lab., TN (United States)
1998-01-01
The authors report on theoretical calculations of interlayer exchange coupling between two Fe layers separated by a modified Cu spacer. These calculations were motivated by experimental investigations of similar structures by the SFU group. The multilayer structures of interest have the general form: Fe/Cu(k)/Fe and Fe/Cu(m)/X(1)/Cu(n)/Fe where X indicates one AL (atomic layer) of foreign atoms X (Cr, Ag, or Fe) and k, m, n represent the number of atomic layers of Cu. The purpose of the experimental and theoretical work was to determine the effect of modifying the pure Cu spacer by replacing the central Cu atomic layer with the atomic layer of foreign atoms X. The first principles calculation were performed using the Layer Korringa-Kohn-Rostoker (LKKR) method. The theoretical thickness dependence of the exchange coupling between two semi-infinite Fe layers was calculated for pure Cu spacer thicknesses in the range of 0 < k < 16. The effect of the foreign atoms X on the exchange coupling was investigated using the structure with 9 AL Cu spacer as a reference sample. The calculated changes in the exchange coupling are in qualitative agreement with experiment.
CALCULATION OF THE UNSTEADY WATER LINE IN THE KRASNODAR SUBURBAN CHANNEL FOR WATER MEASUREMENT
Directory of Open Access Journals (Sweden)
Ivanenko Y. G.
2015-12-01
Full Text Available Low level of water accounting and poor control in water distribution in the irrigation system are the main negative factors of industrial influence on irrigated natural complexes. Complex ecosystem way to control water resources involves qualitative improvement and optimization of all parts and elements of irrigation system, from the headwater pool, main channels to local water distribution channels. In this regard, when engineering, constructing, using some new and reconstructed old irrigated systems, the most important problems are the optimization of water use from natural water resources, development and use of highly efficient water-saving and energy-saving technologies of water distribution and water use in the irrigation system. The problem of economical and efficient consumption of water resources on the studied water complex cannot be solved successfully without any related consideration of water accounting and water consumption questions based on system principles. System principles are supposed to collect, analyze and use the information, with the help of complex technical means, which are used for water measurement in conditions of water charges, and for the purpose to control the technological processes of water supply and water drainage, when the needs of water users are satisfied and the environment get less damage. In the work, we study the mathematical calculation of the unsteady water line in the Krasnodar suburban channel for water measurement. The imitated research of hydraulic processes were carried out on the mathematical model of water measurement, based on the characteristic methods, with the use of analytical solution of ordinary differential equations of the initial characteristics. The use of the considered method of water measurement in irrigation channels with the use of analytical solution of ordinary differential equations of initial characteristics will allow to optimize the processes of water measurement and to
Directory of Open Access Journals (Sweden)
English Anne A
2010-06-01
Full Text Available Abstract Background Calcium-permeable channels are known to have roles in many mammalian cell types but the expression and contribution of such ion channels in synovial cells is mostly unknown. The objective of this study was to investigate the potential relevance of Transient Receptor Potential Melastatin 3 (TRPM3 channel to fibroblast-like synoviocytes (FLSs of patients with rheumatoid arthritis. Methods The study used RT-PCR and immunofluorescence to detect mRNA and protein. Intracellular calcium measurement detected channel activity in a FLS cell-line and primary cultures of FLSs from patients with rheumatoid arthritis. Enzyme-linked immunosorbent assays measured hyaluronan. Results Endogenous expression of TRPM3 was detected. Previously reported stimulators of TRPM3 sphingosine and pregnenolone sulphate evoked sustained elevation of intracellular calcium in FLSs. The FLS cell-line showed an initial transient response to sphingosine which may be explained by TRPV4 channels but was not observed in FLSs from patients. Blocking antibody targeted to TRPM3 inhibited sustained sphingosine and pregnenolone sulphate responses. Secretion of hyaluronan, which contributes adversely in rheumatoid arthritis, was suppressed by pregnenolone sulphate in FLSs from patients and the effect was blocked by anti-TRPM3 antibody. Conclusions The data suggest that FLSs of patients with rheumatoid arthritis express TRPM3-containing ion channels that couple negatively to hyaluronan secretion and can be stimulated by pharmacological concentrations of pregnenolone sulphate.
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.
The coupled-channel and three-particle system on a torus
Guo, Peng; Edwards, Robert; Szczepaniak, Adam P
2012-01-01
Based on the Hamiltonian formalism approach, a generalized L\\"uscher's formula for two particle scattering in both the elastic and coupled-channel cases in moving frames is derived from a relativistic Lippmann-Schwinger equation. Some strategies for extracting the phase shifts and inelasticity of a coupled-channel system from the finite-volume spectrum are discussed. Within the same framework, we extend our discussion to a three-particle system. A set of equations which relate the discrete finite-volume energies to the scattering amplitudes are derived under the approximation of the isobar model. These formalisms will, in the near future, be used to extract information about hadron scattering from lattice QCD computations.
Higgs self-coupling in the fusion channel at the international linear collider
Indian Academy of Sciences (India)
K Moeing; A Rosca
2007-11-01
We investigate the Higgs pair production process at the international linear collider (ILC), focusing on the measurement of the trilinear self-coupling of the Higgs boson in the fusion channel. The sensitivity of this measurement is discussed in the Higgs mass range 140-200 GeV at a center-of-mass energy between 1 TeV and 1.5 TeV.
Light-Quark Baryon Spectroscopy within ANL-Osaka Dynamical Coupled-Channels Approach
Kamano, Hiroyuki
2016-10-01
Recent results on the study of light-quark baryons with the ANL-Osaka dynamical coupled-channels (DCC) approach are presented, which contain the N^* and Δ ^* spectroscopy via the analysis of π N and γ N reactions and the Λ ^* and Σ ^* spectroscopy via the analysis of K^- p reactions. A recent application of our DCC approach to neutrino-nucleon reactions in the resonance region is also presented.
Dynamical Coupled-Channel Model of Meson Production Reactions in the Nucleon Resonance Region
Energy Technology Data Exchange (ETDEWEB)
T.-S. H. Lee; A. Matsuyama; T. Sato
2006-11-15
A dynamical coupled-channel model is presented for investigating the nucleon resonances (N*) in the meson production reactions induced by pions and photons. Our objective is to extract the N* parameters and to investigate the meson production reaction mechanisms for mapping out the quark-gluon substructure of N* from the data. The model is based on an energy-independent Hamiltonian which is derived from a set of Lagrangians by using a unitary transformation method.
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.
Mixed Convection Flow of Couple Stress Fluid in a Vertical Channel with Radiation and Soret Effects
Directory of Open Access Journals (Sweden)
Kaladhar Kolla
2016-01-01
Full Text Available The radiation and thermal diffusion effects on mixed convection flow of couple stress fluid through a channel are investigated. The governing non-linear partial differential equations are transformed into a system of ordinary differential equations using similarity transformations. The resulting equations are then solved using the Spectral Quasi-linearization Method (QLM. The results, which are discussed with the aid of the dimensionless parameters entering the problem, are seen to depend sensitively on the parameters.
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
We show how one can use a non-local boundary condition, which is compatible with standard frequency domain methods, for numerical calculation of quasinormal modes in optical cavities coupled to waveguides. In addition, we extend the definition of the quasinormal mode norm by use of the theory of ...
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...
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...
Caricato, Marco; Curutchet, Carles; Mennucci, Benedetta; Scalmani, Giovanni
2015-11-10
Quantum mechanical (QM) calculations of electronic couplings provide great insights for the study of resonance energy transfer (RET). However, most of these calculations rely on approximate QM methods due to the computational limitations imposed by the size of typical donor-acceptor systems. In this work, we present a novel implementation that allows computing electronic couplings at the coupled cluster singles and doubles (CCSD) level of theory. Solvent effects are also taken into account through the polarizable continuum model (PCM). As a test case, we use a dimer of indole, a common model system for tryptophan, which is routinely used as an intrinsic fluorophore in Förster resonance energy transfer studies. We consider two bright π → π* states, one of which has charge transfer character. Lastly, the results are compared with those obtained by applying TD-DFT in combination with one of the most popular density functionals, B3LYP.
A coupled-channel analysis of $D^+\\to K^- \\pi^+\\pi^+$ decay
Nakamura, Satoshi X
2016-01-01
We perform a coupled-channel analysis of pseudo-data for the $D^+\\to K^-\\pi^+\\pi^+$ Dalitz plot. The pseudo-data are generated from the isobar model of the E791 Collaboration, and are reasonably realistic. We demonstrate that it is feasible to analyze the high-quality data within a coupled-channel framework that describes the final state interaction of $D^+\\to K^-\\pi^+\\pi^+$ as multiple rescatterings of three pseudoscalar mesons through two-pseudoscalar-meson interactions in accordance with the two-body and three-body unitarity. The two-pseudoscalar-meson interactions are designed to reproduce empirical $\\pi\\pi$ and $\\pi \\bar K$ scattering amplitudes. Furthermore, we also include mechanisms that are beyond simple iterations of the two-body interactions, i.e., three-meson-force, derived from the hidden local symmetry model. A picture of hadronic dynamics in $D^+\\to K^-\\pi^+\\pi^+$ described by our coupled-channel model is found to be quite different from those of the previous isobar-type analyses. For example, ...
Directory of Open Access Journals (Sweden)
Jun Zhou
2017-01-01
Full Text Available As an unconventional energy, coalbed methane (CBM mainly exists in coal bed with adsorption, whose productivity is different from conventional gas reservoir. This paper explains the wellbore pressure drop, surface pipeline network simulation, and reservoir calculation model of CBM. A coupled surface/wellbore/reservoir calculation architecture was presented, to coordinate the gas production in each calculation period until the balance of surface/wellbore/reservoir. This coupled calculation method was applied to a CBM field for predicting production. The daily gas production increased year by year at the first time and then decreased gradually after several years, while the daily water production was reduced all the time with the successive decline of the formation pressure. The production of gas and water in each well is almost the same when the structure is a star. When system structure is a dendritic surface system, the daily gas production ranked highest at the well which is the nearest to the surface system collection point and lowest at the well which is the farthest to the surface system collection point. This coupled calculation method could be used to predict the water production, gas production, and formation pressure of a CBM field during a period of time.
Yu, Rong; Nevidomskyy, Andriy H.
2016-12-01
We study the symmetry and strength of the superconducting pairing in a two-orbital t-{{J}1}-{{J}2}-K model for iron pnictides using the slave boson strong coupling approach. We show that the nearest-neighbor biquadratic interaction -K{{({{S}i}\\cdot {{S}j})}2} strongly affects the superconducting pairing phase diagram by promoting the {{d}{{x2}-{{y}2}}} B 1g and the {{s}{{x2}+{{y}2}}} A 1g channels. The resulting phase diagram consists of several competing pairing channels, including the isotropic {{s}+/-} A 1g channel, an anisotropic {{d}{{x2}-{{y}2}}} B 1g channel, and two s+\\text{i}d pairing channels. We have investigated the evolution of superconducting states with electron doping, and find that the biquadratic interaction plays a crucial role in stabilizing the s+\\text{i}d and even pure d-wave pairing in the heavily electron- and hole-doped regimes. In addition, we identify a novel orbital-B 1g pairing channel, which has a s-wave form factor but a B 1g symmetry. This channel has a comparable pairing amplitude to the d-wave pairing, and may strongly influence the superconducting gap anisotropy of the system in the overdoped regime. These findings are crucial in understanding the doping evolution of the superconducting gap anisotropy observed by angle resolved photoemission spectroscopy in the iron pnictides and iron chalcogenides, including the heavily K-doped BaFe2As2 and K-doped FeSe films.
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.
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.
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.
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)
Calculation of NMR Shielding in Paramagnetic Molecules: Roadmap and Magnetic Couplings
Vaara, Juha; Mareš, Jiří
2015-01-01
We present a simple derivation of the nuclear shielding in paramagnetic molecules, extendable to strong spin-orbit coupling cases of relevance to lanthanides and actinides, as well as encompassing contributions from excited multiplets. While our general formulation does not need electron paramagnetic resonance parameters, using them a simple and practical expression is obtained for the special case of the zero-field-split ground-state manifold, including magnetic (Zeeman and hyperfine) couplings between the sublevels. The latter method is implemented computationally and applied in the context of first-principles calculations on example Ni(II) and Co(II) complexes.
Ogata, K; Iseri, Y; Kamimura, M; Yahiro, M
2006-01-01
The astrophysical factor for 7Be(p,\\gamma)8B at zero energy, S17(0), is determined from 208Pb(8B, p+7Be)208Pb at 52 MeV/nucleon. We use the method of continuum-discretized coupled-channels (CDCC) to accurately calculate the 8B breakup cross section, taking account of nuclear breakup, Coulomb dipole and quadrupole transitions and higher-order processes. The asymptotic normalization coefficient (ANC) method is used to extract S17(0) from the calculated breakup-cross-section. The main result of the present paper is S17(0)=21.4 +2.0/-1.9 eV b. This result has +4.5%/-2.6% theoretical error, which comes from ambiguity of the p-7Be scattering length, and 8.4% systematic experimental error. CDCC calculation with one-step Coulomb dipole transitions results in a smaller value of S17(0), 20.2 eV b, which is almost consistent with the extracted value with the first-order perturbation theory: 18.9 eV b. Inclusion of Coulomb quadrupole transitions in one-step CDCC calculation is found to give further reduction of S17(0), i...
Hashimoto, S; Chiba, S; Yahiro, M
2009-01-01
We propose a new method for evaluating incomplete and complete fusion cross sections separately using the Continuum-Discretized Coupled-Channels method. This method is applied to analysis of the deuteron induced reaction on a 7Li target up to 50 MeV of the deuteron incident energy. Effects of deuteron breakup on this reaction are explicitly taken into account. Results of the method are compared with those of the Glauber model, and the difference between the two is discussed. It is found that the energy dependence of the incomplete fusion cross sections obtained by the present calculation is almost the same as that obtained by the Glauber model, while for the complete fusion cross section, the two models give markedly different energy dependence. We show also that a prescription for evaluating incomplete fusion cross sections proposed in a previous study gives much smaller result than an experimental value.
A new method of calculating the running coupling constant --- theoretical formulation ---
Bilgici, E; Itou, E; Kurachi, M; Lin, C -J D; Matsufuru, H; Ohki, H; Onogi, T; Yamazaki, T
2008-01-01
We propose a new method to compute the running coupling constant of gauge theories on the lattice. We first give the definition of the running coupling in the new scheme using the Wilson loops in a finite volume, and explain how the running of the coupling constant is extracted from the measurement of the volume dependence. The perturbative calculation of the renormalization constant to define the scheme is also given at the leading order. As a benchmark test of the new scheme we apply the method the case of the quenched QCD. We show the preliminary result from our numerical simulations which are carried out with plaquette gauge action for various lattice sizes and bare lattice couplings. With techniques to improve the statistical accuracy, we show that we can determine the non-perturbative running of the coupling constant in a wide range of the energy scale with relatively small number of gauge configurations in our scheme. We compare our lattice data of the running coupling constant with perturbative renorm...
Sayed, Shehrin; Hong, Seokmin; Datta, Supriyo
We will present a general semiclassical theory for an arbitrary channel with spin-orbit coupling (SOC), that uses four electrochemical potential (U + , D + , U - , and D -) depending on the sign of z-component of the spin (up (U) , down (D)) and the sign of the x-component of the group velocity (+ , -) . This can be considered as an extension of the standard spin diffusion equation that uses two electrochemical potentials for up and down spin states, allowing us to take into account the unique coupling between charge and spin degrees of freedom in channels with SOC. We will describe applications of this model to answer a number of interesting questions in this field such as: (1) whether topological insulators can switch magnets, (2) how the charge to spin conversion is influenced by the channel resistivity, and (3) how device structures can be designed to enhance spin injection. This work was supported by FAME, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA.
Momose, Takamasa; Yamaguchi, Makoto; Shida, Tadamasa
1990-11-01
Following the previous work on the isotropic hyperfine coupling constants (HFCCs) of polyatomic radicals the symmetry adapted cluster expansion-configuration interaction (SAC-CI) theory is applied to calculate anisotropic HFCCs also. The results are compared with available experimental data from diatomic to polyatomic radicals such as the vinoxy. For radicals consisting of only the first row atoms Dunning's double zeta (DZ) basis set is shown to be adequate, but for those containing the second row atoms inclusion of polarization functions is required. Compared with the isotropic HFCC the calculation of the anisotropic HFCC is less formidable. However, ignorance of electron correlation causes serious disagreements with experimental data.
Fast calculate the parameters of surface acoustic wave coupling-of-modes model
Institute of Scientific and Technical Information of China (English)
LIU Jiansheng; HE Shitang
2007-01-01
Accurate solutions of acoustic waves in piezoelectric substrate and metal film as layered structure were obtained. Phase velocity, electromechanical coupling coefficient and static capacitance were calculated based upon the solutions. Chen and Haus' theory was used to analyze surface acoustic waves in shorten gratings with single finger every period and a reflection coefficient expression of one strip was presented. Parameters of aluminum on X112°Y LiTaO3 and gold on ST-quartz were calculated. The results agreed well with those from Ken-ya Hashimoto's theory. The reflection coefficient of gold on ST-quartz was measured to verify the theoretical result.
Development of High Precision Tsunami Runup Calculation Method Coupled with Structure Analysis
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
Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings.
Błasiak, Bartosz; Maj, Michał; Cho, Minhaeng; Góra, Robert W
2015-07-14
We propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). In this approach, the transition potential of a chromophore is expressed in terms of truncated distributed multipolar expansion and analytical formulas for the TrCAMMs are derived. The accuracy and computational feasibility of the proposed approach is tested against the exact Coulombic couplings, and various multipole expansion truncation schemes are analyzed. The results of preliminary calculations show that the TrCAMM approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to other widely used schemes: the transition charges from electrostatic potential (TrESP) and the transition density cube (TDC) method.
Spatiotemporal coupling of cAMP transporter to CFTR chloride channel function in the gut epithelia.
Li, Chunying; Krishnamurthy, Partha C; Penmatsa, Himabindu; Marrs, Kevin L; Wang, Xue Qing; Zaccolo, Manuela; Jalink, Kees; Li, Min; Nelson, Deborah J; Schuetz, John D; Naren, Anjaparavanda P
2007-11-30
Cystic fibrosis transmembrane conductance regulator (CFTR) is a cAMP-regulated chloride channel localized at apical cell membranes and exists in macromolecular complexes with a variety of signaling and transporter molecules. Here, we report that the multidrug resistance protein 4 (MRP4), a cAMP transporter, functionally and physically associates with CFTR. Adenosine-stimulated CFTR-mediated chloride currents are potentiated by MRP4 inhibition, and this potentiation is directly coupled to attenuated cAMP efflux through the apical cAMP transporter. CFTR single-channel recordings and FRET-based intracellular cAMP dynamics suggest that a compartmentalized coupling of cAMP transporter and CFTR occurs via the PDZ scaffolding protein, PDZK1, forming a macromolecular complex at apical surfaces of gut epithelia. Disrupting this complex abrogates the functional coupling of cAMP transporter activity to CFTR function. Mrp4 knockout mice are more prone to CFTR-mediated secretory diarrhea. Our findings have important implications for disorders such as inflammatory bowel disease and secretory diarrhea.
Coupled-channel Dπ, Dη and {D}_soverline{K} scattering from lattice QCD
Moir, Graham; Peardon, Michael; Ryan, Sinéad M.; Thomas, Christopher E.; Wilson, David J.
2016-10-01
We present the first lattice QCD study of coupled-channel Dπ, Dη and {D}_soverline{K} scattering in isospin-1/2 in three partial waves. Using distillation, we compute matrices of correlation functions with bases of operators capable of resolving both meson and mesonmeson contributions to the spectrum. These correlation matrices are analysed using a variational approach to extract the finite-volume energy eigenstates. Utilising Lüscher's method and its extensions, we constrain scattering amplitudes in S, P and D-wave as a function of energy. By analytically continuing the scattering amplitudes to complex energies, we investigate the S-matrix singularities. Working at m π ≈ 391 MeV, we find a pole corresponding to a J P = 0+ near-threshold bound state with a large coupling to Dπ. We also find a deeply bound J P = 1- state, and evidence for a J P = 2+ narrow resonance coupled predominantly to Dπ. Elastic Dπ scattering in the isospin-3 /2 channel is studied and we find a weakly repulsive interaction in S-wave.
Spatiotemporal Coupling of cAMP Transporter to CFTR Chloride Channel Function in the Gut Epithelia
Li, Chunying; Krishnamurthy, Partha C.; Penmatsa, Himabindu; Marrs, Kevin L.; Wang, Xue Qing; Zaccolo, Manuela; Jalink, Kees; Li, Min; Nelson, Deborah J.; Schuetz, John D.; Naren, Anjaparavanda P.
2007-01-01
SUMMARY Cystic fibrosis transmembrane conductance regulator (CFTR) is a cAMP-regulated chloride channel localized at apical cell membranes and exists in macromolecular complexes with a variety of signaling and transporter molecules. Here we report that the multidrug resistance protein 4 (MRP4), a cAMP transporter, is functionally and physically associates with CFTR. Adenosine-stimulated CFTR-mediated chloride currents are potentiated by MRP4 inhibition, and this potentiation is directly coupled to attenuated cAMP efflux through the apical cAMP transporter. CFTR single-channel recordings and FRET-based intracellular cAMP dynamics suggest that a compartmentalized coupling of cAMP transporter and CFTR occurs via the PDZ scaffolding protein, PDZK1, forming a macromolecular complex at apical surfaces of gut epithelia. Disrupting this complex abrogates the functional coupling of cAMP transporter activity to CFTR function. MRP4 knockout mice are more prone to CFTR-mediated secretory diarrhea. Our findings have important implications for disorders such as inflammatory bowel disease and secretory diarrhea. PMID:18045536
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.
S=--1 Meson-Baryon Scattering in Coupled Channel Unitarized Chiral Perturbation Theory
García-Recio, C; Ruiz-Arriola, E; Vacas, M J V
2003-01-01
The $s-$wave meson-baryon scattering amplitude is analyzed for the strangeness $S=-1$ and isospin I=0 sector in a Bethe-Salpeter coupled channel formalism incorporating Chiral Symmetry. Four two-body channels have been considered: $\\bar K N$, $\\pi \\Sigma $, $\\eta \\Lambda $, $ K \\Xi$. The needed two particle irreducible matrix amplitude is taken from lowest order Chiral Perturbation Theory in a relativistic formalism. Off-shell behaviour is parameterized in terms of low energy constants, which outnumber those assumed in previous works and provide a better fit to the data. The position of the complex poles in the second Riemann sheet of the scattering amplitude determine masses and widths of the $\\Lambda (1405)$ and $\\Lambda(1670)$ resonances which compare well with accepted numbers.
S=-1 meson-baryon scattering in coupled-channel unitarized Chiral Perturbation Theory
Energy Technology Data Exchange (ETDEWEB)
Garcia-Recio, C.; Nieves, J.; Ruiz Arriola, E. [Departamento de Fisica Moderna, Universidad de Granada, E-18071, Granada (Spain); Vicente Vacas, M. [Departamento de Fisica Teorica and IFIC, Centro Mixto Universidad de Valencia-CSIC, Ap. Correos 22085, E-46071, Valencia (Spain)
2003-11-01
The s-wave meson-baryon scattering amplitude is analyzed for the strangeness S=-1 and isospin I=0 sector in a Bethe-Salpeter coupled-channel formalism incorporating Chiral Symmetry. Four two-body channels have been considered: anti K N, {pi}{sigma}, {eta}{lambda}, K {xi}. The needed two-particle irreducible matrix amplitude is taken from lowest-order Chiral Perturbation Theory in a relativistic formalism. Off-shell behaviour is parameterized in terms of low-energy constants, which outnumber those assumed in previous works and provide a better fit to the data. The position of the complex poles in the second Riemann sheet of the scattering amplitude determines masses and widths of the {lambda}(1405) and {lambda}(1670) resonances which compare well with accepted numbers. (orig.)
Coupling channel hydro-morphodynamics and fish spawning habitat in a forested montane stream
Cienciala, P.; Hassan, M. A.
2011-12-01
In this paper we couple a hydrodynamic model with field data to investigate channel dynamics and spawning habitat potential for small-bodied salmonids in coarse-bed streams in British Columbia. We studied four reaches of East Creek, a small montane stream near Vancouver, BC, which display rapid (plane bed) and riffle-pool morphologies and provide habitat for a population of resident coastal cutthroat trout. Repeated channel surveys were conducted to obtain detailed information on channel topography and dynamics; net change in bed elevation between successive surveys was utilized as an index of scour and fill. Extensive bed surface sampling and low altitude vertical imagery were used in order to investigate bed surface texture and structures and to identify suitable spawning substrate patches. A 2-D hydrodynamic model, FaSTMECH (within MultiDimensional Surface Water Modeling System interface), was calibrated using field data and applied to simulate the spatial pattern of bed shear stress during a bankfull flow event. During small-to-intermediate floods significant bed scour, deeper than the estimated egg burial depth, occurred on a small proportion of bed area, in well-defined zones associated with obstacles such as large woody debris. Usually, distinct depositional zones developed just downstream of the scour locations. The spatial distribution of forcing elements and modeled bed shear stress explained well the observed pattern of scour and fill. Suitable spawning gravel was very limited in the study sites, particularly in two upstream reaches, primarily due to the coarse nature of the bed. In summary, scour disturbance risk appears to be relatively low in coarse-bed channels, except during extreme flow events, and shortage of suitable spawning substrate may be more important for small-bodied salmonids. This study demonstrates that coupling of hydro-morphodynamic and ecological data can provide a useful tool in fish habitat assessment and restoration.
Shim, Sugie
2016-01-01
Dirac coupled channel calculations are performed phenomenologically for the high-lying excited states that belong to the 2$^+$ gamma vibrational band at the 800-MeV polarized proton inelastic scatterings from the s-d shell nuclei, $^{24}$Mg and $^{26}$Mg. Optical potential model is used and scalar and time-like vector potentials are considered as direct potentials. First-order vibrational collective models are used to obtain the transition optical potentials in order to accommodate the high-lying excited vibrational collective states. The complicated Dirac coupled channel equations are solved phenomenologically to reproduce the differential cross section and analyzing power data by varying the optical potential and deformation parameters. It is found that the relativistic Dirac coupled channel calculation could describe the high-lying excited states of the 2$^+$ gamma vibrational band at the 800-MeV polarized proton inelastic scatterings from s-d shell nuclei $^{24}$Mg and $^{26}$Mg reasonably well, showing b...
Accurate calculation of Stokes drag for point-particle tracking in two-way coupled flows
Horwitz, Jeremy
2015-01-01
In this work, we propose and test a method for calculating Stokes drag applicable to particle-laden fluid flows where two-way momentum coupling is important. In the point-particle formulation, particle dynamics are coupled to fluid dynamics via a source term that appears in the respective momentum equations. When the particle Reynolds number is small and the particle diameter is smaller than the fluid scales, it is common to approximate the momentum coupling source term as the Stokes drag. The Stokes drag force depends on the difference between the undisturbed fluid velocity evaluated at the particle location, and the particle velocity. However, owing to two-way coupling, the fluid velocity is modified in the neighborhood of a particle, relative to its undisturbed value. This causes the computed Stokes drag force to be underestimated in two-way coupled point-particle simulations. We develop estimates for the drag force error as function of the particle size relative to the grid size. We then develop a correct...
Energy Technology Data Exchange (ETDEWEB)
Chen, Yi [Caltech; Di Marco, Emanuele [Caltech; Lykken, Joe [Fermilab; Spiropulu, Maria [Caltech; Vega-Morales, Roberto [Northwestern U.; Xie, Si [Caltech
2014-10-17
In this technical note we present technical details on various aspects of the framework introduced in arXiv:1401.2077 aimed at extracting effective Higgs couplings in the $h\\to 4\\ell$ `golden channel'. Since it is the primary feature of the framework, we focus in particular on the convolution integral which takes us from `truth' level to `detector' level and the numerical and analytic techniques used to obtain it. We also briefly discuss other aspects of the framework.
c b \\xAF spectrum and decay properties with coupled channel effects
Monteiro, Antony Prakash; Bhat, Manjunath; Kumar, K. B. Vijaya
2017-03-01
The mass spectrum of c b ¯ states has been obtained using the phenomenological relativistic quark model (RQM) with coupled channel effects. The Hamiltonian used in the investigation has confinement potential and confined one gluon exchange potential (COGEP). In the frame work of the RQM, a study of magnetic dipole and electric dipole transitions and radiative decays of c b ¯ states has been made. The weak decay widths in the spectator quark approximation have been estimated. An overall agreement is obtained with the experimental masses and decay widths.
$c\\bar{b}$ spectrum and decay properties with coupled channel effects
Monteiro, Antony Prakash; Kumar, K B Vijaya
2016-01-01
The mass spectrum of $c\\bar{b}$ states has been obtained using the phenomenological relativistic quark model (RQM) with coupled channel effects. The Hamiltonian used in the investigation has confinement potential and confined one gluon exchange potential (COGEP). In the frame work of RQM a study of M1 and E1 radiative decays of $c\\bar{b}$ states has been made. The weak decay widths in the spectator quark approximation have been estimated. An overall agreement is obtained with the experimental masses and decay widths.
Traveling Wave-Guide Channels of a New Coupled Integrable Dispersionless System
Institute of Scientific and Technical Information of China (English)
Abbagari Souleymanou; Victor K. Kuetche; Thomas B. Bouetou; Timoleon C. Kofane
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.
Electron transport for a laser-irradiated quantum channel with Rashba spin-orbit coupling
Institute of Scientific and Technical Information of China (English)
Zhao Hua; Liao Wen-Hu; Zhou Guang-Hui
2007-01-01
We investigate theoretically the electron transport for a two-level quantum channel (wire) with Rashba spinorbit coupling under the irradiation of a longitudinally-polarized external laser field at low temperatures. Using the method of equation of motion for Keldysh nonequilibrium Green function, we examine the time-averaged spin polarized conductance for the system with photon polarization parallel to the wire direction. By analytical analysis and a few numerical examples, the interplay effects of the external laser field and the Rashba spin-orbit coupling on the spin-polarized conductance for the system are demonstrated and discussed. It is found that the longitudinally-polarized laser field can adjust the spin polarization rate and produce some photon sideband resonances of the conductance for the system.
Control of Energy Density inside a Disordered Medium by Coupling to Open or Closed Channels
Sarma, Raktim; Yamilov, Alexey G.; Petrenko, Sasha; Bromberg, Yaron; Cao, Hui
2016-08-01
We demonstrate experimentally the efficient control of light intensity distribution inside a random scattering system. The adaptive wave front shaping technique is applied to a silicon waveguide containing scattering nanostructures, and the on-chip coupling scheme enables access to all input spatial modes. By selectively coupling the incident light to the open or closed channels of the disordered system, we not only vary the total energy stored inside the system by a factor of 7.4, but also change the energy density distribution from an exponential decay to a linear decay and to a profile peaked near the center. This work provides an on-chip platform for controlling light-matter interactions in turbid media.
On the pole content of coupled channels chiral approaches used for the K bar N system
Cieplý, A.; Mai, M.; Meißner, Ulf-G.; Smejkal, J.
2016-10-01
Several theoretical groups describe the antikaon-nucleon interaction at low energies within approaches based on the chiral SU(3) dynamics and including next-to-leading order contributions. We present a comparative analysis of the pertinent models and discuss in detail their pole contents. It is demonstrated that the approaches lead to very different predictions for the K- p amplitude extrapolated to subthreshold energies as well as for the K- n amplitude. The origin of the poles generated by the models is traced to the so-called zero coupling limit, in which the inter-channel couplings are switched off. This provides new insights into the pole contents of the various approaches. In particular, different concepts of forming the Λ (1405) resonance are revealed and constraints related to the appearance of such poles in a given approach are discussed.
He, Xiangming; Pu, Weihua; Han, Jingli; Chen, Jian; Lu, Jiufang; Jiang, Changyin; Wan, Chunrong
2005-12-15
A method is proposed based on mode coupling theory in which the ion transference number is introduced into the theory. The ionic limiting molar conductivities of LiPF6, LiClO4, LiBF4, LiCF3SO3, Li(CF3SO3)2N, LiC4F9SO3, and LiAsF6 in PC(propylene carbonate), GBL(gamma-butyrolactone), PC(propylene carbonate)/EMC(ethylmethyl carbonate), and PC(propylene carbonate)/DME(dimethoxyethane) are calculated based on this method, which does not involve any adjustable parameter. The results fit well to the literature data which are calculated by an empirically adjusted formula. This presents a potential way to calculate the conductivities of Li-ion battery electrolytes.
Belyaev, Nikita; The ATLAS collaboration
2017-01-01
After the discovery of the Higgs boson, the measurement of its coupling properties are of particular importance. In this talk measurement of the cross sections and couplings of the Higgs boson in bosonic decay channels with the ATLAS detector are presented.
Julia-Diaz, B; Matsuyama, A; Sato, T
2007-01-01
As a first step to analyze the electromagnetic meson production reactions in the nucleon resonance region, the parameters of the hadronic interactions of a dynamical coupled-channel model, developed in {\\it Physics Reports 439, 193 (2007)}, are determined by fitting the empirical $\\pi N$ elastic scattering amplitudes of SAID up to 2 GeV. The channels included in the calculations are $\\pi N$, $\\eta N$ and $\\pi\\pi N$ which has $\\pi\\Delta$, $\\rho N$, and $\\sigma N$ resonant components. The non-resonant meson-baryon interactions of the model are derived from a set of Lagrangians by using a unitary transformation method. One or two bare excited nucleon states in each of $S$, $P$, $D$, and $F$ partial waves are included to generate the resonant amplitudes in the fits. The predicted total cross sections of $\\pi N$ reactions and $\\pi N\\to \\eta N$ reactions are in good agreement with the data. Applications of the constructed model in analyzing the electromagnetic meson production data as well as the future development...
Dynamical Coupled-Channel Model of pi-N scattering in te W < 2 GeV Nucleon Resonane Region
Energy Technology Data Exchange (ETDEWEB)
Lee, T S.H.; Julia-diaz, B; Matsuyama, A; Sato, T
2007-12-01
As a first step to analyze the electromagnetic meson production reactions in the nucleon resonance region, the parameters of the hadronic interactions of a dynamical coupled-channel model, developed in {\\it Physics Reports 439, 193 (2007)}, are determined by fitting the empirical $\\pi N$ elastic scattering amplitudes of SAID up to 2 GeV. The channels included in the calculations are $\\pi N$, $\\eta N$ and $\\pi\\pi N$ which has $\\pi\\Delta$, $\\rho N$, and $\\sigma N$ resonant components. The non-resonant meson-baryon interactions of the model are derived from a set of Lagrangians by using a unitary transformation method. One or two bare excited nucleon states in each of $S$, $P$, $D$, and $F$ partial waves are included to generate the resonant amplitudes in the fits. The predicted total cross sections of $\\pi N$ reactions and $\\pi N\\rightarrow \\eta N$ reactions are in good agreement with the data. Applications of the constructed model in analyzing the electromagnetic meson production data as well as the future developments are discussed.
Effects on Calculated Half-Widths and Shifts from the Line Coupling for Asymmetric-Top Molecules
Ma, Q.; Boulet, C.; Tipping, R. H.
2014-01-01
The refinement of the Robert-Bonamy formalism by considering the line coupling for linear molecules developed in our previous studies [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013); 140, 104304 (2014)] have been extended to asymmetric-top molecules. For H2O immersed in N2 bath, the line coupling selection rules applicable for the pure rotational band to determine whether two specified lines are coupled or not are established. Meanwhile, because the coupling strengths are determined by relative importance of off-diagonal matrix elements versus diagonal elements of the operator -iS1 -S2, quantitative tools are developed with which one is able to remove weakly coupled lines from consideration. By applying these tools, we have found that within reasonable tolerances, most of the H2O lines in the pure rotational band are not coupled. This reflects the fact that differences of energy levels of the H2O states are pretty large. But, there are several dozen strongly coupled lines and they can be categorized into different groups such that the line couplings occur only within the same groups. In practice, to identify those strongly coupled lines and to confine them into sub-linespaces are crucial steps in considering the line coupling. We have calculated half-widths and shifts for some groups, including the line coupling. Based on these calculations, one can conclude that for most of the H2O lines, it is unnecessary to consider the line coupling. However, for several dozens of lines, effects on the calculated half-widths from the line coupling are small, but remain noticeable and reductions of calculated half-widths due to including the line coupling could reach to 5%. Meanwhile, effects on the calculated shifts are very significant and variations of calculated shifts could be as large as 25%.
Golly, Antonius; Turowski, Jens
2017-04-01
The width of fluvial streams and channel beds is an important metric for a large number of hydraulic, geomorphic and ecologic applications. For example, for a given discharge the local channel width determines the water flow velocity and thus the sediment transport capacity of a reach. Since streams often have irregular shapes with uneven channel banks, the channel width strongly varies along the channel. Although, the geometry of streams or their beds can be measured easily in the field (e.g. with a Total Station or GPS) or from maps or aerial images in a GIS, the width of the stream cannot be identified objectively without further data processing, since the results are more or less irregular polygons with sometimes bended shapes. An objective quantification of the channel width and other metrics requires automated algorithms that are applicable over a range of channel shapes and spatial scales. Here, we present a lightweight software suite with a small number of functions that process 2D or 3D geometrical data of channels or channel beds. The software, written as an R-package, accepts various text data formats and can be configured through five parameters. It creates interactive overview plots (if desired) and produces three basic channel metrics: the centerline, the channel width along the centerline and the slope along the centerline. The centerline is an optimized line that minimizes the distances to both channel banks. This centerline gives also a measure for the real length and slope of the channel. From this centerline perpendicular transects are generated which allow for the calculation of the channel width where they intersect with the channel banks. Briefly, we present an example and demonstrate the importance of these metrics in a use case of a steep stream, the Erlenbach stream in Switzerland. We were motivated to develop and publish the algorithm in an open-source framework, since only proprietary solutions were available at that time. The software is
Zhang, Jie; Carver, Chase M; Choveau, Frank S; Shapiro, Mark S
2016-10-19
The fidelity of neuronal signaling requires organization of signaling molecules into macromolecular complexes, whose components are in intimate proximity. The intrinsic diffraction limit of light makes visualization of individual signaling complexes using visible light extremely difficult. However, using super-resolution stochastic optical reconstruction microscopy (STORM), we observed intimate association of individual molecules within signaling complexes containing ion channels (M-type K(+), L-type Ca(2+), or TRPV1 channels) and G protein-coupled receptors coupled by the scaffolding protein A-kinase-anchoring protein (AKAP)79/150. Some channels assembled as multi-channel supercomplexes. Surprisingly, we identified novel layers of interplay within macromolecular complexes containing diverse channel types at the single-complex level in sensory neurons, dependent on AKAP79/150. Electrophysiological studies revealed that such ion channels are functionally coupled as well. Our findings illustrate the novel role of AKAP79/150 as a molecular coupler of different channels that conveys crosstalk between channel activities within single microdomains in tuning the physiological response of neurons.
Emergent properties of nuclei from ab initio coupled-cluster calculations
Hagen, G; Hjorth-Jensen, M; Papenbrock, T
2016-01-01
Emergent properties such as nuclear saturation and deformation, and the effects on shell structure due to the proximity of the scattering continuum and particle decay channels are fascinating phenomena in atomic nuclei. In recent years, ab initio approaches to nuclei have taken the first steps towards tackling the computational challenge of describing these phenomena from Hamiltonians with microscopic degrees of freedom. This endeavor is now possible due to ideas from effective field theories, novel optimization strategies for nuclear interactions, ab initio methods exhibiting a soft scaling with mass number, and ever-increasing computational power. This paper reviews some of the recent accomplishments. We also present new results. The recently optimized chiral interaction NNLO$_{\\rm sat}$ is shown to provide an accurate description of both charge radii and binding energies in selected light- and medium-mass nuclei up to $^{56}$Ni. We derive an efficient scheme for including continuum effects in coupled-clust...
$P$-wave coupled channel effects in electron-positron annihilation
Du, Meng-Lin; Wang, Qian
2016-01-01
$P$-wave coupled channel effects arising from the $D\\bar{D}$, $D\\bar{D}^*+c.c.$ and $D^*\\bar{D}^*$ thresholds in $e^+e^-$ annihilations are systematically studied. We provide an exploratory study by solving the Lippmann-Schwinger equation with short-ranged contact potentials obtained in the heavy quark limit. These contact potentials can be extracted from the $P$-wave interactions in the $e^+e^-$ annihilations, and then be employed to investigate possible isosinglet $P$-wave hadronic molecules. In particular, such an investigation may provide information about exotic candidates with quantum numbers $J^{PC}=1^{-+}$. In the mass region of the $D\\bar{D}$, $D\\bar{D}^*+c.c.$ and $D^*\\bar{D}^*$ thresholds, there are two quark model bare states, i.e. the $\\psi(3770)$ and $\\psi(4040)$, which are assigned as $(1^3D_1)$ and $(3^1S_1)$ states, respectively. By an overall fit of the cross sections of $e^+e^-\\to D\\bar{D}$, $D\\bar{D}^*+c.c.$, $D^*\\bar{D}^*$, we determine the physical coupling constants to each channel and ...
Directory of Open Access Journals (Sweden)
Sahin Ahmed
2014-12-01
Full Text Available This study focuses analytically on the oscillatory hydromagnetic flow of a viscous, incompressible, electrically-conducting, non-Newtonian fluid in an inclined, rotating channel with non-conducting walls, incorporating couple stress effects. The model is then non-dimensionalized with appropriate variables and shown to be controlled by the inverse Ekman number (K2 = 1/Ek, the hydromagnetic body force parameter (M, channel inclination (α, Grashof number (Gr, Prandtl number (Pr, oscillation frequency (ω and time variable (ωT. Analytical solutions are derived using complex variables. Excellent agreement is obtained between both previous and present work. The influence of the governing parameters on the primary velocity, secondary velocity, temperature (θ, primary and secondary flow discharges per unit depth in the channel, and frictional shear stresses due to primary and secondary flow, is studied graphically and using tables. Applications of the study arise in the simulation of the manufacture of electrically-conducting polymeric liquids and hydromagnetic energy systems exploiting rheological working fluids.
Diestler, D J
2012-03-22
The Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (j(e)), =1/2∫dR[Δ(b) (x;R) - Δ(a) (x;R)] even though the electrons certainly move in response to the movement of the nuclei. This article, the first of a pair, proposes a quantum-mechanical "coupled-channels" (CC) theory that allows the approximate extraction of j(e) from the electronically adiabatic BO wave function . The CC theory is detailed for H(2)(+), in which case j(e) can be resolved into components associated with two channels α (=a,b), each of which corresponds to the "collision" of an "internal" atom α (proton a or b plus electron) with the other nucleus β (proton b or a). The dynamical role of the electron, which accommodates itself instantaneously to the motion of the nuclei, is submerged in effective electronic probability (population) densities, Δ(α), associated with each channel (α). The Δ(α) densities are determined by the (time-independent) BO electronic energy eigenfunction, which depends parametrically on the configuration of the nuclei, the motion of which is governed by the usual BO nuclear Schrödinger equation. Intuitively appealing formal expressions for the electronic flux density are derived for H(2)(+).
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)
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.
Institute of Scientific and Technical Information of China (English)
曹国辉; 胡佳星; 张锴
2016-01-01
The calculation model for the relaxation loss of concrete mentioned in the Code for Design of Highway Reinforced Concrete and Prestressed Concrete Bridges and Culverts(JTG D62—2004) wasmodified according to experimental data. Time-varying relaxation loss was considered in the new model. Moreover, prestressed reinforcement with varying lengths (caused by the shrinkage and creep of concrete) might influence the final values and the time-varying function of the forecast relaxation loss. Hence, the effects of concrete shrinkage and creep were considered when calculating prestress loss, which reflected the coupling relation between these effects and relaxation loss in concrete. Hence, the forecast relaxation loss of prestressed reinforcement under the effects of different initial stress levels at any time point can be calculated using the modified model. To simplify the calculation, the integral expression of the model can be changed into an algebraic equation. The accuracy of the result is related to the division of the periods within the ending time of deriving the final value of the relaxation loss of prestressed reinforcement. When the time division is reasonable, result accuracy is high. The modified model works excellently according to the comparison of the test results. The calculation result of the modified model mainly reflects the prestress loss values of prestressed reinforcement at each time point, which confirms that adopting the finding in practical applications is reasonable.
Gain calculation of a free-electron laser operating with a non-uniform ion-channel guide
Institute of Scientific and Technical Information of China (English)
A.Hasanbeigi; H. Mehdian; S. Jafari
2011-01-01
Amplification of an electromagnetic wave by a free electron laser (FEL) with a helical wiggler and an ion channel with a periodically varying ion density is examined. The relativistic equation of motion for a single electron in the combined wiggler and the periodic ion-channel fields is solved and the classes of possible trajectories in this configuration are discussed. The gain equation for the FEL in the low-gain-per-pass limit is obtained by adding the effect of the periodic ion channel. Numerical calculation is employed to analyse the gain induced by the effects of the non-uniform ion density.The variation of gain with ion-channel density is demonstrated. It is shown that there is a gain enhancement for group I orbits in the presence of a non-uniform ion-channel but not in a uniform one. It is also shown that periodic ion-channel guiding is used to reach the maximum peals gain in a low ion-channel frequency (low ion density).
Li, Chunying; Naren, Anjaparavanda P
2010-04-01
The cystic fibrosis transmembrane conductance regulator (CFTR) is a cAMP-regulated chloride channel located primarily at the apical or luminal surfaces of epithelial cells in the airway, intestine, pancreas, kidney, sweat gland, as well as male reproductive tract, where it plays a crucial role in transepithelial fluid homeostasis. CFTR dysfunction can be detrimental and may result in life-threatening disorders. CFTR hypofunctioning because of genetic defects leads to cystic fibrosis, the most common lethal genetic disease in Caucasians, whereas CFTR hyperfunctioning resulting from various infections evokes secretory diarrhea, the leading cause of mortality in early childhood. Therefore, maintaining a dynamic balance between CFTR up-regulating processes and CFTR down-regulating processes is essential for maintaining fluid and body homeostasis. Accumulating evidence suggests that protein-protein interactions play a critical role in the fine-tuned regulation of CFTR function. A growing number of proteins have been reported to interact directly or indirectly with CFTR chloride channel, suggesting that CFTR might be coupled spatially and temporally to a wide variety of interacting partners including ion channels, receptors, transporters, scaffolding proteins, enzyme molecules, signaling molecules, and effectors. Most interactions occur primarily between the opposing terminal tails (amino or carboxyl) of CFTR protein and its binding partners, either directly or mediated through various PDZ scaffolding proteins. These dynamic interactions impact the channel function, as well as localization and processing of CFTR protein within cells. This article reviews the most recent progress and findings about the interactions between CFTR and its binding partners through PDZ scaffolding proteins, as well as the spatiotemporal regulation of CFTR-containing macromolecular signaling complexes in the apical compartments of polarized cells lining the secretory epithelia.
Terrestrial LiDAR monitoring of rock slope-channel coupling
Bell, R.; Blöthe, J. H.; Meyer, N. K.; Hoffmann, T.; Hoffert, H.; Kreiner, D.; Elverfeldt, K. V.
2009-04-01
In steep terrain, various types of landslides (e.g. rock falls, debris flows and slides) are important erosional processes which often have a major impact on fluvial systems. On the one hand, they may divert river channels to opposite slopes or even block entire river channels, leading to the formation of landslide-dammed lakes. On the other hand, rivers prepare or even trigger landslides by undercutting slopes, which again will have an impact on the river channel. Our focus is on two study areas. One of them, the Schlichem Valley, is located in the Swabian Alb (SW-Germany), a lower mountain range consisting of Jurassic sedimentary rocks forming a cuesta landscape. There, the focus is on a larger landslide complex which blocked the river Schlichem three times during the 18th century and which is still active. Recent activity, especially at the location where the landslide enters the fluvial system, is investigated using Terrestrial LiDAR monitoring. The second study area is located in the Gesaeuse National Park in the Austrian Alps. There, various geomorphic environments are investigated by Terrestrial LiDAR including a vertical rock face in Dachstein limestone, which talus slope is directly coupled to the river Enns. The talus slope is built up by rock fall deposits, eroded mainly through smaller debris flow events. Furthermore, the talus slope is undercut by flood events of the river Enns. In this study a concept and first results are presented. They suggest how rock slope processes and their interactions with river channels can be monitored.
Black Hole Thermodynamics from Calculations in Strongly-Coupled Gauge Theory
Kabat, D; Lowe, D A; Kabat, Daniel; Lifschytz, Gilad; Lowe, David A.
2001-01-01
We develop an approximation scheme for the quantum mechanics of N D0-branes at finite temperature in the 't Hooft large-N limit. The entropy of the quantum mechanics calculated using this approximation agrees well with the Bekenstein-Hawking entropy of a ten-dimensional non-extremal black hole with 0-brane charge. This result is in accord with the duality conjectured by Itzhaki, Maldacena, Sonnenschein and Yankielowicz. Our approximation scheme provides a model for the density matrix which describes a black hole in the strongly-coupled quantum mechanics.
Chong, D. P.; Langhoff, S. R.
1986-01-01
A modified coupled pair functional (CPF) method is presented for the configuration interaction problem that dramatically improves properties for cases where the Hartree-Fock reference configuration is not a good zeroth-order wave function description. It is shown that the tendency for CPF to overestimate the effect of higher excitations arises from the choice of the geometric mean for the partial normalization denominator. The modified method is demonstrated for ground state dipole moment calculations of the NiH, CuH, and ZnH transition metal hydrides, and compared to singles-plus-doubles configuration interaction and the Ahlrichs et al. (1984) CPF method.
Pavanello, Michele; Visscher, Lucas; Neugebauer, Johannes
2012-01-01
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...
Ab-initio calculations on two-electron ions in strongly coupled plasma environment
Bhattacharyya, S; Mukherjee, T K
2015-01-01
In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of experiments, helium-like and hydrogen-like spectral lines are used for plasma diagnostics . However, there exist no precise theoretical calculations for He-like ions within dense plasma environment. The strong need for an accurate theoretical estimates for spectral properties of He-like ions in strongly coupled plasma environment leads us to perform ab initio calculations in the framework of Rayleigh-Ritz variation principle in Hylleraas coordinates where ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with extended basis inside a finite domain is presented here. The present values of electron densities corresponding to disappearance of different spectral lines obtained within the fram...
Roy, Sourav; Majumder, Sonjoy
2014-01-01
Hyperfine constants and anomalies of ground as well as few low lying excited states of $^{113,115,117}$In III are studied with highly correlated relativistic coupled-cluster theory. The ground state hyperfine splitting of $^{115}$In III is estimated to be 106.8 GHz. A shift of almost 1.9 GHz of the above frequency has been calculated due to modified nuclear dipole moment. This splitting result shows its applicability as communication band and frequency standards at $10^{-11}$ sec. Correlations study of hyperfine constants indicates a few distinct features of many-body effects in the wave-functions in and near the nuclear region of this ion. Astrophysically important forbidden transition amplitudes are estimated for the first time in the literature to our knowledge. The calculated oscillator strengths of few allowed transitions are compared with recent experimental and theoretical results wherever available.
Takahashi, Izumi; Yoshino, Masami
2015-10-01
In this study, we examined the functional coupling between Na(+)-activated potassium (KNa) channels and Na(+) influx through voltage-dependent Na(+) channels in Kenyon cells isolated from the mushroom body of the cricket Gryllus bimaculatus. Single-channel activity of KNa channels was recorded with the cell-attached patch configuration. The open probability (Po) of KNa channels increased with increasing Na(+) concentration in a bath solution, whereas it decreased by the substitution of Na(+) with an equimolar concentration of Li(+). The Po of KNa channels was also found to be reduced by bath application of a high concentration of TTX (1 μM) and riluzole (100 μM), which inhibits both fast (INaf) and persistent (INaP) Na(+) currents, whereas it was unaffected by a low concentration of TTX (10 nM), which selectively blocks INaf. Bath application of Cd(2+) at a low concentration (50 μM), as an inhibitor of INaP, also decreased the Po of KNa channels. Conversely, bath application of the inorganic Ca(2+)-channel blockers Co(2+) and Ni(2+) at high concentrations (500 μM) had little effect on the Po of KNa channels, although Cd(2+) (500 μM) reduced the Po of KNa channels. Perforated whole cell clamp analysis further indicated the presence of sustained outward currents for which amplitude was dependent on the amount of Na(+) influx. Taken together, these results indicate that KNa channels could be activated by Na(+) influx passing through voltage-dependent persistent Na(+) channels. The functional significance of this coupling mechanism was discussed in relation to the membrane excitability of Kenyon cells and its possible role in the formation of long-term memory.
Biswas, P K; Gogonea, V
2005-10-22
We describe a regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical (QM)-molecular-mechanical (MM) calculations. To remedy the nonphysical QM/MM Coulomb interaction at short distances arising from a point electrostatic potential (ESP) charge of the MM atom and also to accommodate the effect of polarized MM atom in the coupling Hamiltonian, we propose a partial-wave expansion of the ESP charge and describe the effect of a s-wave expansion, extended over the covalent radius r(c), of the MM atom. The resulting potential describes that, at short distances, large scale cancellation of Coulomb interaction arises intrinsically from the localized expansion of the MM point charge and the potential self-consistently reduces to 1r(c) at zero distance providing a renormalization to the Coulomb energy near interatomic separations. Employing this renormalized Hamiltonian, we developed an interface between the Car-Parrinello molecular-dynamics program and the classical molecular-dynamics simulation program Groningen machine for chemical simulations. With this hybrid code we performed QM/MM calculations on water dimer, imidazole carbon monoxide (CO) complex, and imidazole-heme-CO complex with CO interacting with another imidazole. The QM/MM results are in excellent agreement with experimental data for the geometry of these complexes and other computational data found in literature.
Nonrelativistic structure calculations of two-electron ions in a strongly coupled plasma environment
Energy Technology Data Exchange (ETDEWEB)
Bhattacharyya, S.; Saha, J. K.; Mukherjee, T. K.
2015-04-01
In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with the Linac coherent light source (LCLS) x-ray free electron laser (FEL) and the Orion laser has been addressed. In both kinds of experiments, heliumlike and hydrogenlike spectral lines are used for plasma diagnostics. However, there exist no precise theoretical calculations for He-like ions within a dense plasma environment. The strong need for an accurate theoretical estimate for spectral properties of He-like ions in a strongly coupled plasma environment leads us to perform ab initio calculations in the framework of the Rayleigh-Ritz variation principle in Hylleraas coordinates where an ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with an extended basis inside a finite domain is presented here. The present values of electron densities corresponding to the disappearance of different spectral lines obtained within the framework of an ion-sphere potential show excellent agreement with Orion laser experiments in Al plasma and with recent theories. Moreover, this method is extended to predict the critical plasma densities at which the spectral lines of H-like and He-like carbon and argon ions disappear. Incidental degeneracy and level-crossing phenomena are being reported for two-electron ions embedded in strongly coupled plasma. Thermodynamic pressure experienced by the ions in their respective ground states inside the ion spheres is also reported.
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells
Lloyd-Williams, Jonathan; Monserrat, Bartomeu
Quantities derived from electron-phonon coupling matrix elements require a fine sampling of the vibrational Brillouin zone. Converged results are typically not obtainable using the direct method, in which a perturbation is frozen into the system and the total energy derivatives are calculated using a finite difference approach, because the size of simulation cell needed is prohibitively large. We show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with reduced fractional coordinates (m1 /n1 ,m2 /n2 ,m3 /n3) using a supercell containing a number of primitive cells equal to the least common multiple of n1, n2, and n3. This is accomplished by utilizing supercell matrices containing nonzero off-diagonal elements. We present the results of electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size for a range of systems, including the canonical example of diamond. We also demonstrate that the use of nondiagonal supercells reduces by over an order of magnitude the computational cost of obtaining converged vibrational densities of states and phonon dispersion curves. J.L.-W. is supported by the Engineering and Physical Sciences Research Council (EPSRC). B.M. is supported by Robinson College, Cambridge, and the Cambridge Philosophical Society. This work was supported by EPSRC Grants EP/J017639/1 and EP/K013564/1.
Flagg, Thomas P; Charpentier, Flavien; Manning-Fox, Jocelyn; Remedi, Maria Sara; Enkvetchakul, Decha; Lopatin, Anatoli; Koster, Joseph; Nichols, Colin
2004-04-01
Reducing the ATP sensitivity of the sarcolemmal ATP-sensitive K(+) (K(ATP)) channel is predicted to lead to active channels in normal metabolic conditions and hence cause shortened ventricular action potentials and reduced myocardial inotropy. We generated transgenic (TG) mice that express an ATP-insensitive K(ATP) channel mutant [Kir6.2(deltaN2-30,K185Q)] under transcriptional control of the alpha-myosin heavy chain promoter. Strikingly, myocyte contraction amplitude was increased in TG myocytes (15.68 +/- 1.15% vs. 10.96 +/- 1.49%), even though K(ATP) channels in TG myocytes are very insensitive to inhibitory ATP. Under normal metabolic conditions, steady-state outward K(+) currents measured under whole cell voltage clamp were elevated in TG myocytes, consistent with threshold K(ATP) activation, but neither the monophasic action potential measured in isolated hearts nor transmembrane action potential measured in right ventricular muscle preparations were shortened at physiological pacing cycles. Taken together, these results suggest that there is a compensatory remodeling of excitation-contraction coupling in TG myocytes. Whereas there were no obvious differences in other K(+) conductances, peak L-type Ca(2+) current (I(Ca)) density (-16.42 +/- 2.37 pA/pF) in the TG was increased compared with the wild type (-8.43 +/- 1.01 pA/pF). Isoproterenol approximately doubled both I(Ca) and contraction amplitude in wild-type myocytes but failed to induce a significant increase in TG myocytes. Baseline and isoproterenol-stimulated cAMP concentrations were not different in wild-type and TG hearts, suggesting that the enhancement of I(Ca) in the latter does not result from elevated cAMP. Collectively, the data demonstrate that a compensatory increase in I(Ca) counteracts a mild activation of ATP-insensitive K(ATP) channels to maintain the action potential duration and elevate the inotropic state of TG hearts.
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.
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.
Coupled-Channel Models of Direct-Semidirect Capture via Giant-Dipole Resonances
Energy Technology Data Exchange (ETDEWEB)
Thompson, I J [Lawrence Livermore National Laboratory (LLNL); Escher, Jutta E [ORNL; Arbanas, Goran [ORNL
2013-01-01
Semidirect capture, a two-step process that excites a giant-dipole resonance followed by its radiative de-excitation, is a dominant process near giant-dipole resonances, that is, for incoming neutron energies within 5 20 MeV. At lower energies such processes may affect neutron capture rates that are relevant to astrophysical nucleosynthesis models. We implement a semidirect capture model in the coupled-channel reaction code Fresco and validate it by comparing the cross section for direct-semidirect capture 208Pb(n,g)209Pb to experimental data. We also investigate the effect of low-energy electric dipole strength in the pygmy resonance. We use a conventional single-particle direct-semidirect capture code Cupido for comparison. Furthermore, we present and discuss our results for direct-semidirect capture reaction 130Sn(n,g)131Sn, the cross section of which is known to have a significant effect on nucleosynthesis models.
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.
Continuum-discretized coupled-channels method for four-body breakup reactions
Kamimura, M; Hiyama, E; Ogata, K; Iseri, Y; Yahiro, M
2005-01-01
Development of the method of CDCC (Continuum-Discretized Coupled-Channels) from the level of three-body CDCC to that of four-body CDCC is reviewed. Introduction of the pseudo-state method based on the Gaussian expansion method for discretizing the continuum states of two-body and three-body projectiles plays an essential role in the development. Furthermore, introduction of the complex-range Gaussian basis functions is important to improve the CDCC for nuclear breakup so as to accomplish that for Coulomb and nuclear breakup. A successful application of the four-body CDCC to $^6$He+$^{12}$C scattering at 18 and 229.8 MeV is reported.
Erturk, S; Kucuk, Y; Karakoc, M; Aydin, S
2005-01-01
We present the failure of the standard coupled-channels method in explaining the inelastic scattering together with other observables such as elastic scattering, excitation function and fusion data. We use both microscopic double-folding and phenomenological deep potentials with shallow imaginary components. We argue that the solution of the problems for the inelastic scattering data is not related to the central nuclear potential, but to the coupling potential between excited states. We present that these problems can be addressed in a systematic way by using a different shape for the coupling potential instead of the usual one based on Taylor expansion.
Uplink scheduling and adjacent-channel coupling loss analysis for TD-LTE deployment.
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.
Synchronization and array-enhanced resonances in delayed coupled neuronal network with channel noise
Chen, Jianchun; Ding, Shaojie; Li, Hui; He, Guolong; Zhang, Xuejuan
2014-09-01
This paper studies the combined effect of transmission delay and channel fluctuations on population behaviors of an excitatory Erdös-Rényi neuronal network. First, it is found that the network reaches a perfect spatial temporal coherence at a suitable membrane size. Such a coherence resonance is stimulus-free and is array-enhanced. Second, the presence of transmission delay can induce intermittent changes of the population dynamics. Besides, two resonant peaks of the population firing rate are observed as delay changes: one is at τd≈7ms for all membrane areas, which reflects the resonance between the delayed interaction and the intrinsic period of channel kinetics; the other occurs when the transmission delay equals to the mean inter-spike intervals of the population firings in the absence of delay, which reflects the resonance between the delayed interaction and the firing period of the non-delayed system. Third, concerning the impact of network topology and population size, it is found that decreasing the connection probability does not change the range of transmission delay but broadens the range of synaptic coupling that supports population neurons to generate action potentials synchronously and temporally coherently. Furthermore, there exists a critical connection probability that distinguishes the population dynamics into an asynchronous and synchronous state. All the results we obtained are based on networks of size N = 500, which are shown to be robust to further increasing the population size.
Uplink Scheduling and Adjacent-Channel Coupling Loss Analysis for TD-LTE Deployment
Directory of Open Access Journals (Sweden)
Woon-Young Yeo
2014-01-01
Full Text Available 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.
Efficient LLR Calculation for Non-Binary Modulations over Fading Channels
Yazdani, Raman
2010-01-01
Log-likelihood ratio (LLR) computation for non-binary modulations over fading channels is complicated. A measure of LLR accuracy on asymmetric binary channels is introduced to facilitate good LLR approximations for non-binary modulations. Considering piecewise linear LLR approximations, we prove convexity of optimizing the coefficients according to this measure. For the optimized approximate LLRs, we report negligible performance losses compared to true LLRs.
Calculation of light delay for coupled microrings by FDTD technique and Padé approximation.
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.
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas; Neese, Frank
2013-10-01
In this work, the extension of the previously developed domain based local pair-natural orbital (DLPNO) based singles- and doubles coupled cluster (DLPNO-CCSD) method to perturbatively include connected triple excitations is reported. The development is based on the concept of triples-natural orbitals that span the joint space of the three pair natural orbital (PNO) spaces of the three electron pairs that are involved in the calculation of a given triple-excitation contribution. The truncation error is very smooth and can be significantly reduced through extrapolation to the zero threshold. However, the extrapolation procedure does not improve relative energies. The overall computational effort of the method is asymptotically linear with the system size O(N). Actual linear scaling has been confirmed in test calculations on alkane chains. The accuracy of the DLPNO-CCSD(T) approximation relative to semicanonical CCSD(T0) is comparable to the previously developed DLPNO-CCSD method relative to canonical CCSD. Relative energies are predicted with an average error of approximately 0.5 kcal/mol for a challenging test set of medium sized organic molecules. The triples correction typically adds 30%-50% to the overall computation time. Thus, very large systems can be treated on the basis of the current implementation. In addition to the linear C150H302 (452 atoms, >8800 basis functions) we demonstrate the first CCSD(T) level calculation on an entire protein, Crambin with 644 atoms, and more than 6400 basis functions.
Coupled-channels analysis of 800 MeV polarized proton inelastic scattering from /sup 18/O
Energy Technology Data Exchange (ETDEWEB)
Glashausser, C.; De Swiniarski, R.; Jones, K.; Nanda, S. (Rutgers - the State Univ., New Brunswick, NJ (USA)); Baker, F.T.; Grimm, M.; Penumetcha, V.; Scott, A. (Georgia Univ., Athens (USA)); Adams, G.; Igo, G. (California Univ., Los Angeles (USA))
1982-10-14
Differential cross sections and analyzing powers have been measured for the /sup 18/O(p vector, p')/sup 18/O reaction at 800 MeV. A coupled-channels analysis of the 0/sub 1//sup +/, 2/sub 1//sup +/, and 4/sub 2//sup +/ data yields good agreement with a rotational model description with a large ..beta../sub 4/ deformation. The effects of channel coupling are large. The angular distributions of Asub(y) are reproduced well only with a full Thomas spin-orbit deformation approximately equal to the central deformation.
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
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.
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.
Pan, Albert C.; Cuello, Luis G.; Perozo, Eduardo
2011-01-01
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. PMID:22124115
A new method for calculation of low-frequency coupling impedance
Energy Technology Data Exchange (ETDEWEB)
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.
Zheng, Kai; Li, Huan; Yang, Li-Jun; Gu, Xiao-Yan; Gao, Ying
2013-04-01
The plasma radiation of laser-double wire hybrid welding was collected by using fiber spectrometer, the coupling mechanism of arc with laser was studied through high-speed photography during welding process, and the temperature of hybrid plasma was calculated by using the method of Boltzmann plot. The results indicated that with laser hybrid, luminance was enhanced; radiation intensity became stronger; arc was attracted to the laser point; cross section contracted and arc was more stable. The laser power, welding current and arc-arc distance are important factors that have great influence on electron temperature. Increase in the laser power, amplification of welding current and reduction of arc-arc distance can all result in the rise of temperature.
Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: Neon
Rice, Julia E.; Scuseria, Gustavo E.; Lee, Timothy J.; Taylor, Peter R.; Almloef, Jan
1992-01-01
We have calculated the second hyperpolarizability gamma of neon using the CCSD(T) method. The accuracy of the CCSD(T) approach has been established by explicit comparison with the single, double and triple excitation coupled-cluster (CCSDT) method using extended basis sets that are known to be adequate for the description of gamma. Our best estimate for gamma(sub 0) of 110 +/- 3 a.u. is in good agreement with other recent theoretical values and with Shelton's recent experimental estimate of 108 +/- 2 a.u. Comparison of the MP2 and CCSD(T) hyperpolarizability values indicates that MP2 gives a very good description of the electron correlation contribution to gamma(sub 0). We have combined MP2 frequency-dependent corrections with the CCSD(T) gamma(sub 0) to yield values of gamma(-2 omega;omega,omega,0) and gamma(exp K)(-omega;omega,0,0).
Institute of Scientific and Technical Information of China (English)
LIU Yong-gang; CHEN Guang; SUN Guo-xiong
2006-01-01
The effect of coupling with calculation of phase diagrams on microsegregation forming simulation was investigated. The traditional simplified phase diagram and calculated phase diagram were introduced into the numerical models respectively and simulation on microsegregation forming of the Al-4.5%Cu alloy ingot was also presented. The simulation results were both compared with the experiment results. The results show that the calculated sencondary arm spacing with these two kinds of phase diagram are almost the same because relationship between the coarsening model and the information of phase diagram is not close. The calculated eutectic phase volume fractions of different locations in the ingot coupled with different phase diagrams are discrepant. The calculated volume fractions are consistent with the experiment results when calculated phase diagram couples, but are far from the experiment results and obviously inacceptable when traditional simplified phase diagram couples. So, coupling with accurate calculated phase diagrams is very significant for microsegregation forming simulation since much information of the phase diagram is used in the models and it can improve the precision of simulation results.
Calculation of the coupling impedances of holes and slots on the liner using MAFIA and scaling
Energy Technology Data Exchange (ETDEWEB)
Thiagarajan, V.; Barts, T.; Kurennoy, S.; Chou, W.
1993-11-01
The location of a liner inside the beam tube is one of the options considered for the Super Colliders. The liner could serve as a synchrotron radiation intercept and also help enhance the vacuum. A definite distribution of holes or slots is required to be located on the liner for pumping out the desorbing gases. There will be wake fields propagating within the liner due to diffraction at discontinuities following the incident beam fields. The effect of these wake fields can be minimized by adopting the least number of pumping holes/slots required and through an optimal choice of hole/slot shape and size. The effect of the wake fields on the beam may be expressed through coupling impedances defined proportional to the corresponding forces integrated through distance per unit charge. It is necessary to compute the impedance of holes and slots and determine the scaling of the impedance with the dimensions of the hole/slot and the liner, in order to optimize the choice of pumping holes/slots. The coupling impedances of slots and holes have been calculated here using the code MAFIA and the scaling assessed. The results compare favorably with existing analytical results.
Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies
DEFF Research Database (Denmark)
Bak, KL; Jorgensen, P; Olsen, Jeppe
2000-01-01
Atomization energies have been calculated for CO, H2O, F-2, HF, N-2 and CH2 (the (1)A(1) state) using the coupled-duster singles, doubles and triples (CCSDT) model as well as the coupled-cluster singles and doubles model with a perturbative correction for triples [CCSD(T)]. TheCCSD(T) model...... provides an excellent approximation to the CCSDT model; at the cc-pV5Z basis set level, the CCSDT valence triples contribution is underestimated by 9.1% (0.8 kJ/mol) for CH, and overestimated for the remaining molecules by as little as 4.3%(1.3 kJ/mol) for F-2,and as much as 8.4% (3.0 kJ/mol) for N-2....... At the CCSDT level, the agreement with experiment is not improved, suggesting that some cancellation of error occurs between the missing triples contributions at the CCSD(T) level and the contributions from the connected quadruples. (C) 2000 Elsevier Science B.V, All rights reserved....
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...... 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...
Calculation of mutual information for nonlinear communication channel at large signal-to-noise ratio
Terekhov, I. S.; Reznichenko, A. V.; Turitsyn, S. K.
2016-10-01
Using the path-integral technique we examine the mutual information for the communication channel modeled by the nonlinear Schrödinger equation with additive Gaussian noise. The nonlinear Schrödinger equation is one of the fundamental models in nonlinear physics, and it has a broad range of applications, including fiber optical communications—the backbone of the internet. At large signal-to-noise ratio we present the mutual information through the path-integral, which is convenient for the perturbative expansion in nonlinearity. In the limit of small noise and small nonlinearity we derive analytically the first nonzero nonlinear correction to the mutual information for the channel.
Diestler, D J; Kenfack, A; Manz, J; Paulus, B
2012-03-22
This article presents the results of the first quantum simulations of the electronic flux density (j(e)) by the "coupled-channels" (CC) theory, the fundamentals of which are presented in the previous article [Diestler, D. J. J. Phys. Chem. A 2012, DOI: 10.1021/jp207843z]. The principal advantage of the CC scheme is that it employs exclusively standard methods of quantum chemistry and quantum dynamics within the framework of the Born-Oppenheimer approximation (BOA). The CC theory goes beyond the BOA in that it yields a nonzero j(e) for electronically adiabatic processes, in contradistinction to the BOA itself, which always gives j(e) = 0. The CC is applied to oriented H(2)(+) vibrating in the electronic ground state ((2)Σ(g)(+)), for which the nuclear and electronic flux densities evolve on a common time scale of about 22 fs per vibrational period. The system is chosen as a touchstone for the CC theory, because it is the only one for which highly accurate flux densities have been calculated numerically without invoking the BOA [Barth et al, Chem. Phys. Lett. 2009, 481, 118]. Good agreement between CC and accurate results supports the CC approach, another advantage of which is that it allows a transparent interpretation of the temporal and spatial properties of j(e).
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
Adjustment of Born-Oppenheimer electronic wave functions to simplify close coupling calculations.
Buenker, Robert J; Liebermann, Heinz-Peter; Zhang, Yu; Wu, Yong; Yan, Lingling; Liu, Chunhua; Qu, Yizhi; Wang, Jianguo
2013-04-30
Technical problems connected with use of the Born-Oppenheimer clamped-nuclei approximation to generate electronic wave functions, potential energy surfaces (PES), and associated properties are discussed. A computational procedure for adjusting the phases of the wave functions, as well as their order when potential crossings occur, is presented which is based on the calculation of overlaps between sets of molecular orbitals and configuration interaction eigenfunctions obtained at neighboring nuclear conformations. This approach has significant advantages for theoretical treatments describing atomic collisions and photo-dissociation processes by means of ab initio PES, electronic transition moments, and nonadiabatic radial and rotational coupling matrix elements. It ensures that the electronic wave functions are continuous over the entire range of nuclear conformations considered, thereby greatly simplifying the process of obtaining the above quantities from the results of single-point Born-Oppenheimer calculations. The overlap results are also used to define a diabatic transformation of the wave functions obtained for conical intersections that greatly simplifies the computation of off-diagonal matrix elements by eliminating the need for complex phase factors.
Ab initio transport calculations of molecular wires with electron-phonon couplings
Hirose, Kenji; Kobayashi, Nobuhiko
2009-03-01
Understanding of electron transport through nanostructures becomes important with the advancement of fabrication process to construct atomic-scale devices. Due to the drastic change of transport properties by contact conditions to electrodes in local electric fields, first-principles calculation approaches are indispensable to understand and characterize the transport properties of nanometer-scale molecular devices. Here we study the transport properties of molecular wires between metallic electrodes, especially focusing on the effects of contacts to electrodes and of the electron-phonon interactions. We use an ab initio calculation method based on the scattering waves, which are obtained by the recursion-transfer-matrix (RTM) method, combined with non-equilibrium Green's function (NEGF) method including the electron-phonon scatterings. We find that conductance shows exponential behaviors as a function of the length of molecular wires due to tunneling process determined by the HOMO-LUMO energy gap. From the voltage drop behaviors inside the molecular wires, we show that the contact resistances are dominant source for the bias drop and thus are related to local heating. We will present the electron-phonon coupling effects at contact on the inelastic scattering and discuss on the local heating and local temperature, comparing them with those of metallic atomic wires.
Local Correlation Calculations Using Standard and Renormalized Coupled-Cluster Methods
Piecuch, Piotr; Li, Wei; Gour, Jeffrey
2009-03-01
Local correlation variants of the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with singles, doubles, and non-iterative triples, including CCSD(T) and the completely renormalized CR-CC(2,3) approach, are developed. The main idea of the resulting CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) methods is the realization of the fact that the total correlation energy of a large system can be obtained as a sum of contributions from the occupied orthonormal localized molecular orbitals and their respective occupied and unoccupied orbital domains. The CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) algorithms are characterized by the linear scaling of the total CPU time with the system size and embarrassing parallelism. By comparing the results of the canonical and CIM-CC calculations for normal alkanes and water clusters, it is demonstrated that the CIM-CCSD, CIM-CCSD(T), and CIM-CR-CC(2,3) approaches recover the corresponding canonical CC correlation energies to within 0.1 % or so, while offering savings in the computer effort by orders of magnitude. By examining the dissociation of dodecane into C11H23 and CH3 and several lowest-energy structures of the (H2O)n clusters, it is shown that the CIM-CC methods accurately reproduce the relative energetics of the corresponding canonical CC calculations.
Teale, Andrew M; Lutnæs, Ola B; Helgaker, Trygve; Tozer, David J; Gauss, Jürgen
2013-01-14
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by a careful comparison with experimental data, taking into account zero-point vibrational corrections. Coupled-cluster basis-set convergence is analyzed and extrapolation techniques are employed to estimate basis-set-limit quantities, thereby establishing an accurate benchmark data set. Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnæs, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], it provides a substantial source of consistently calculated high-accuracy data on second-order magnetic response properties. The utility of this benchmark data set is demonstrated by examining a wide variety of Kohn-Sham exchange-correlation functionals for the calculation of these properties. None of the existing approximate functionals provide an accuracy competitive with that provided by CCSD or CCSD(T) theory. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of Kohn-Sham calculations constrained to give the same electronic density. Routes to future improvements are discussed in light of this comparison.
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.
Ivanov, Vladimir V.; Zakharov, Anton B.; Adamowicz, Ludwik
2013-12-01
A new semi-empirical π-electron local coupled cluster theory has been developed to calculate static dipole polarisabilities and hyperpolarisabilities of extended π-conjugated systems. The key idea of the approach is the use of the ethylene molecular orbitals as the orbital basis set for π-conjugated compounds (the method is termed the Covalent Unbonded Molecules of Ethylene method, cue). Test calculations of some small model organic conjugated compounds demonstrate high accuracy of the version of the cue local coupled cluster theory developed in this work in comparison with the π-electron full configuration interaction (FCI) method. Calculations of different conjugated carbon-based oligomer chains (polyenes, polyynes, polyacenes, polybenzocyclobutadiene, etc.) demonstrate fast convergence (per π-electron) of the polarisability and hyperpolarisability values in the calculations when more classes of orbital excitations are included in the coupled cluster single and double (CCSD) excitation operator. The results show qualitatively correct dependence on the system size.
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.
Energy Technology Data Exchange (ETDEWEB)
Beck, C. [Institut Pluridisciplinaire Hubert Curien, UMR 7178, IN2P3-CNRS et Universite Louis Pasteur (Strasbourg I), 23 rue du Loess - BP28, F-67037 Strasbourg Cedex 2 (France); Keeley, N. [DSM/DAPNIA/SPhN CEA Saclay, Orme des Merisiers, F-91191 Gif-sur-Yvette Cedex (France); Diaz-Torres, A. [Department of Nuclear Physics, Research School of Physical Sciences and Engineering, The Australian National University, Canberra ACT 0200 (Australia)
2007-03-15
The influence on fusion of coupling to the breakup process is investigated for reactions where at least one of the colliding nuclei has a sufficiently low binding energy for breakup to become an important process. Elastic scattering, excitation functions for sub-and near-barrier fusion cross sections, and breakup yields are analyzed for {sup 6,7}Li+{sup 59}Co. Continuum-Discretized Coupled-Channels (CDCC) calculations describe well the data at and above the barrier. Elastic scattering with {sup 6}Li (as compared to {sup 7}Li) indicates the significant role of breakup for weakly bound projectiles. A study of {sup 4,6}He induced fusion reactions with a three-body CDCC method for the {sup 6}He halo nucleus is presented. The relative importance of breakup and bound-state structure effects on total fusion is discussed. (authors)
Extensive calculations on 12 Λ-S and 27 Ω states of PCl+ cation including spin-orbit coupling
Niu, Xianghong; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue
2014-01-01
The potential energy curves (PECs) of 27 Ω states generated from the 12 Λ-S states (X2Π, A2Π, 14Π, 24Π, 12Σ-, 22Σ-, 14Σ-, 24Σ-, 12Σ+, 14Σ+, 12Δ and 14Δ) of PCl+ cation are studied for the first time for internuclear separations from about 0.10 to 1.10 nm using an ab initio quantum chemical method. All the 12 Λ-S states correlate to the first dissociation channel of PCl+ cation. Of these Λ-S states, the 24Π is found to be the repulsive one. The 14Σ+, 12Δ and 14Δ are found to be the inverted ones. And the 12Δ is found to possess the double wells. The PECs are calculated by the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction in combination with the correlation-consistent basis sets, aug-cc-pV(n+d)Z. The effect of core-valence correlation and scalar relativistic corrections on the spectroscopic parameters is briefly discussed. Scalar relativistic corrections are included by the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. Core-valence correlation corrections are included with a cc-pCVTZ basis set. The convergent behavior of present calculations is discussed with respect to the basis set and level of theory. The spin-orbit coupling is accounted for by the state interaction method with the Breit-Pauli Hamiltonian using the all-electron cc-pCVTZ basis set. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated for the 11 Λ-S bound states and for the 23 Ω bound states, and are compared with available experimental and other theoretical results. Fair agreement has been found between the present spectroscopic parameters and the measurements. The energy splitting in the X2Π Λ-S state is calculated to be 346.11 cm-1, close to the estimated measurements of 370 cm-1. It demonstrates that the spectroscopic parameters reported here can
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
Based on the coupled stochastic Hodgkin-Huxley neurons, we numerically studied the effect of gating currents of ion channels, as well as coupling and the number of neurons, on the collective spiking rate and regularity in the coupled system. It was found, for a given coupling strength and with a relatively large number of neurons, when gating currents are applied, the collective spiking regularity decreases; meanwhile, the collective spiking rate increases, indicating that gating currents can aggravate the de-synchronization of the spikings of all neurons. However, gating currents caused hardly any effect in the spiking of any individual neuron of the coupled system. This result, different from the reduction of the spiking rate by gating currents in a single neuron, provides a new insight into the effect of gating cur-rents on the global information processing and signal transduction in real neural systems.
Institute of Scientific and Technical Information of China (English)
GONG YuBing; XIE YanHang; XU Bo; MA XiaoGuang
2009-01-01
Based on the coupled stochastic Hodgkin-Huxley neurons, we numerically studied the effect of gating currents of ion channels, as well as coupling and the number of neurons, on the collective spiking rate and regularity in the coupled system, it was found, for a given coupling strength and with a relatively large number of neurons, when gating currents are applied, the collective spiking regularity decreases; meanwhile, the collective spiking rate increases, indicating that gating currents can aggravate the de-synchronization of the spikings of all neurons. However, gating currents caused hardly any effect in the spiking of any individual neuron of the coupled system. This result, different from the reduction of the spiking rate by gating currents in a single neuron, provides a new insight into the effect of gating cur-rents on the global information processing and signal transduction in real neural systems.
DEPTH-AVERAGED 2-D CALCULATION OF FLOW AND SEDIMENT TRANSPORT IN CURVED CHANNELS
Institute of Scientific and Technical Information of China (English)
Weiming WU; Sam S. Y. WANG
2004-01-01
The helical flow significantly affects the flow, sediment transport and morphological evolution in curved channels. A semi-empirical formula is proposed to determine the cross-stream distribution of the helical flow intensity in the developed regions of a channel bend. It is then used to evaluate the dispersion terms in the depth-averaged 2-D momentum equations and suspended-load transport equation as well as the bed-load transport angle, thus enhancing the depth-averaged 2-D model to account for the effect of helical flow. The tests in several experimental and field cases show that the enhanced depth-averaged 2-D model can much more reasonably predict the shifting of main flow from inner bank to outer bank, the erosion along outer bank and deposition along inner bank than the depth-averaged 2-D model without considering this effect.
Study on Torque Calculation for Hybrid Magnetic Coupling and Influencing Factor Analysis
Wang, Shuang; Guo, Yong-cun; Wang, Peng-yu; Li, De-yong
2017-03-01
Specific to a problem that the present transmission of magnetic coupling torque was subjected to restrictions of its own structure, a hybrid magnetic coupling was proposed. Then, finite element method was adopted to carry out numerical calculations for its three-dimensional magnetic field to obtain three-dimensional magnetic field distribution of radial and axial configurations. Major influencing factors of its torque, such as lengths of axial and radial air gaps, thicknesses of axial and radial permanent magnets, the number of slots in axial copper rotor, thickness of axial and radial copper rotor, etc., were analyzed. The relevant results indicated that in certain conditions of shapes, ten magnetic poles of the axial permanent magnet rotor, nine of the radial permanent magnet rotor and nine slots from the axial copper rotor were used. Correspondingly, the axial copper rotor had a thickness of 20 mm and it was 5 mm for the radial copper rotor. Moreover, the maximum torque could reach 190 N.m approximately. If lengths of axial and radial air gaps increased, the torque may go down otherwise. Within a certain scope, the torque rose in the first place and then fell with increases in the permanent magnet thickness of axial permanent magnetic rotor, the number of axial and radial magnetic poles, the number of slots in axial copper rotor, and the thickness of axial copper rotor. Additionally, the number of slots in the axial copper rotor could not be equivalent to that of magnetic poles in axial permanent magnetic rotor. However, as the permanent magnet thickness of radial permanent magnetic rotor rose, the torque went up as well.
Energy Technology Data Exchange (ETDEWEB)
N. Suzuki, T. Sato, T.-S. H. Lee
2010-10-01
We explain the application of a recently developed analytic continuation method to extract the electromagnetic transition form factors for the nucleon resonances ($N^*$) within a dynamical coupled-channel model of meson-baryon reactions.Illustrative results of the obtained $N^*\\rightarrow \\gamma N$ transition form factors, defined at the resonance pole positions on the complex energy plane, for the well isolated $P_{33}$ and $D_{13}$, and the complicated $P_{11}$ resonances are presented. A formula has been developed to give an unified representation of the effects due to the first two $P_{11}$ poles, which are near the $\\pi\\Delta$ threshold, but are on different Riemann sheets. We also find that a simple formula, with its parameters determined in the Laurent expansions of $\\pi N \\rightarrow \\pi N$ and $\\gamma N \\rightarrow\\pi N$ amplitudes, can reproduce to a very large extent the exact solutions of the considered model at energies near the real parts of the extracted resonance positions. We indicate the differences between our results and those extracted from the approaches using the Breit-Wigner parametrization of resonant amplitudes to fit the data.
Relativistic coupled-cluster calculations of transition properties in highly charged inert-gas ions
Nandy, D. K.
2016-11-01
We have carried out an extensive investigation of various spectroscopic properties of highly charged inert-gas ions using a relativistic coupled-cluster method through a one-electron detachment procedure. In particular, we have calculated the atomic states 2 s22 p53/2 2P, 2 s22 p51/2 2P, and 2 s 2 p61/2 2S in F-like inert-gas ions; 3 s23 p53/2 2P, 3 s23 p51/2 2P, and 3 s 3 p61/2 2S states in Cl-like Kr, Xe, and Rn; and 4 s24 p53/2 2P, 4 s24 p51/2 2P, and 4 s 4 p61/2 2S states in Br-like Xe and Rn. Starting from a single-reference Dirac-Hartree-Fock wave function, we construct our exact atomic states by including the dynamic correlation effects in an all-order perturbative fashion. Employing this method, we estimate the ionization potential energies of three low-lying orbitals present in their respective closed-shell configurations. Since the considered highly charged inert-gas ions exhibit huge relativistic effects, we have taken into account the corrections due to Breit interaction as well as from the dominant quantum electrodynamic correction such as vacuum polarization and self-energy effects in these systems. Using our calculated relativistic atomic wave functions and energies, we accurately determine various transition properties such as wavelengths, line strengths, oscillator strengths, transition probabilities, and lifetimes of the excited states.
Simulation of the photodetachment spectrum of HHfO- using coupled-cluster calculations
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.
Ma, Z.; Hou, Z.; Zang, X.
2015-09-01
As a large-scale flexible inflatable structure by a huge inner lifting gas volume of several hundred thousand cubic meters, the stratospheric airship's thermal characteristic of inner gas plays an important role in its structural performance. During the floating flight, the day-night variation of the combined thermal condition leads to the fluctuation of the flow field inside the airship, which will remarkably affect the pressure acted on the skin and the structural safety of the stratospheric airship. According to the multi-physics coupling mechanism mentioned above, a numerical procedure of structural safety analysis of stratospheric airships is developed and the thermal model, CFD model, finite element code and criterion of structural strength are integrated. Based on the computation models, the distributions of the deformations and stresses of the skin are calculated with the variation of day-night time. The effects of loads conditions and structural configurations on the structural safety of stratospheric airships in the floating condition are evaluated. The numerical results can be referenced for the structural design of stratospheric airships.
Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
Grell, Gilbert; Winter, Bernd; Seidel, Robert; Aziz, Emad F; Aziz, Saadullah G; Kühn, Oliver
2015-01-01
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 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 $\\text{[Fe(H}_2\\text{O)}_6\\text{]}^{2+}$ complex. The results show good agreement with the experimental data obtained in this work, whereas the sudden approx...
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.
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.
Howling, A. A.; Guittienne, Ph; Jacquier, R.; Furno, I.
2015-12-01
The coupling between an inductive source and the plasma determines the power transfer efficiency and the reflected impedance in the primary circuit. Usually, the plasma coupling is analysed by means of a transformer equivalent circuit, where the plasma inductance and resistance are estimated using a global plasma model. This paper shows that, for planar RF antennas, the mutual inductance between the plasma and the primary circuit can be calculated using partial inductances and the complex image method, where the plasma coupling is determined in terms of the plasma skin depth and the distance to the plasma. To introduce the basic concepts, the mutual inductance is calculated here for a linear conductor parallel to the plasma surface. In the accompanying paper part II Guittienne et al (2015 Plasma Sources Sci. Technol. 24 065015), impedance measurements on a RF resonant planar plasma source are modeled using an impedance matrix where the plasma-antenna mutual impedances are calculated using the complex image method presented here.
van Wüllen, Christoph
2009-10-29
Antiferromagnetic coupling in multinuclear transition metal complexes usually leads to electronic ground states that cannot be described by a single Slater determinant and that are therefore difficult to describe by Kohn-Sham density functional methods. Density functional calculations in such cases are usually converged to broken symmetry solutions which break spin and, in many cases, also spatial symmetry. While a procedure exists to extract isotropic Heisenberg (exchange) coupling constants from such calculations, no such approach is yet established for the calculation of magnetic anisotropy energies or zero field splitting parameters. This work proposes such a procedure. The broken symmetry solutions are not only used to extract the exchange couplings but also single-ion D tensors which are then used to construct a (phenomenological) spin Hamiltonian, from which the magnetic anisotropy and the zero-field energy levels can be computed. The procedure is demonstrated for a bi- and a trinuclear Mn(III) model compound.
Sim, Jae-Hoon; Yoon, Hongkee; Park, Sang Hyeon; Han, Myung Joon
2016-09-01
We present a simple technique to calculate spin-orbit coupling, , and branching ratio measured in x-ray absorption spectroscopy. Our method is for first-principles electronic structure calculation, and its implementation is straightforward for any of the standard formulations and codes. We applied this technique to several different large spin-orbit coupling iridates. The calculated and branching ratio of a prototype jeff=1 /2 Mott insulator, Sr2IrO4 , are in good agreement with recent experimental data over the wide range of Rh doping. Three different double-perovskite iridates (namely, Sr2MgIrO6 , Sr2ScIrO6 , and Sr2TiIrO6 ) are also well described. This technique can serve as a promising tool for studying large spin-orbit coupling materials from first principles and for understanding experiments.
Banik, Subrata; Pal, Sourav; Prasad, M Durga
2008-10-07
Vibrational excited state energies have been calculated using vibrational coupled cluster linear response theory (CCLRT). The method has been implemented on formaldehyde and water molecule. Convergence studies have been shown with varying the cluster operator from S(4) to S(6) as well as the excitation operator from four bosons to six bosons. A good agreement with full configuration interaction results has been observed with S(6) truncation at coupled-cluster method level and six bosonic excitations at CCLRT level.
Institute of Scientific and Technical Information of China (English)
WANG ZhiGang; WAN ShaoLong; WANG KeLin
2001-01-01
The kaon electromagnetic form factor is calculated in the framework of coupled Schwinger-Dyson equation in rainbow approximation and Bethe-Salpeter equation in ladder approximation with the modified fiat-bottom potential,which is the combination of the flat-bottom potential with considerations for the infrared and ultraviolet asymptotic behaviours of the effective quark-gluon coupling. All our numerical results give good fit to experimental values and other theoretical results.``
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)].
da Costa, Romarly F; de Oliveira, Eliane M; Bettega, Márcio H F; Varella, Márcio T do N; Jones, Darryl B; Brunger, Michael J; Blanco, Francisco; Colmenares, Rafael; Limão-Vieira, Paulo; García, Gustavo; Lima, Marco A P
2015-03-14
We report theoretical and experimental total cross sections for electron scattering by phenol (C6H5OH). 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 Nopen-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)].
Radially excited axial mesons and the enigmatic $Z_c$ and $Z_b$ in a coupled-channel model
Coito, Susana
2016-01-01
The enigmatic charged states $Z_c(3900)$, $Z_c(4020)$, $Z_c(4050)$, $Z_b(10610)$, and $Z_b(10650)$ are studied within a coupled-channel Schr\\"odinger model, where radially excited quark-antiquark pairs, with the same angular momenta and isospin as the $a_1(1260)$ and $b_1(1235)$, are strongly coupled to their Okubo-Zweig-Iizuka - allowed decay channels $D\\bar{D}^*+\\bar{D}D^*$ and $D^*\\bar{D}^*$, or $B\\bar{B}^*+\\bar{B}B^*$ and $B^*\\bar{B}^*$, in $S$ and $D$-wave. Poles, matching the experimental mass and width of all the above states, are found by varying only two free parameters. From the wave-function analysis of each resonance, the probability of each of the components contributing to the coupled system is estimated, and predictions can be made for the relative decay fractions among the coupled open-charm or open-bottom decay channels.
Energy Technology Data Exchange (ETDEWEB)
Scholes, G.D.; Fleming, G.R. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley National Lab., CA (United States). Physical Biosciences Div.; Gould, I.R. [Imperial Coll. of Science, Technology and Medicine, London (United Kingdom). Dept. of Chemistry; Cogdell, R.J. [Univ. of Glasgow (United Kingdom). Div. of Biochemistry and Molecular Biology
1999-04-01
The results of ab initio molecular orbital calculations of excited states and electronic couplings (for energy transfer) between the B800 and B850 bacteriochlorophyll a (Bchl) chromophores in the peripheral light-harvesting complex (LH2) of the purple photosynthetic bacterium Rhodopseudomonas acidophila are reported. Electronic couplings are estimated from supermolecule calculations of Bchl dimers using the Ci-singles methodology and 3-21G{sup *} or 6-31G{sup *} basis sets. A scheme for dissecting the coupling into contributions from the Coulombic coupling and the short-range coupling (i.e., dependent on interchromophore orbital overlap) is reported. B850 couplings are calculated to be [total (Coulombic + short)]: intrapolypeptide dimer 320 (265 + 55) cm{sup {minus}1} and interpolypeptide dimer 255 (195 + 60) cm{sup {minus}1} at the CIS/6-31G{sup *} level. These results differ significantly from those estimated using the point dipole approximation. The effect of including Mg ligands (His residues) and H-bonding residues (Trp and Tyr) is also investigated. The consequences for superradiance and energy transfer dynamics and mechanism are discussed.
Functional coupling between heterologously expressed dopamine D(2) receptors and KCNQ channels
DEFF Research Database (Denmark)
Ljungstrom, Trine; Grunnet, Morten; Jensen, Bo Skaaning
2003-01-01
Activation of KCNQ potassium channels by stimulation of co-expressed dopamine D(2) receptors was studied electrophysiologically in Xenopus laevis oocytes and in mammalian cells. To address the specificity of the interaction between D(2)-like receptors and KCNQ channels, combinations of KCNQ1...... activation of the KCNQ channels was confirmed by co-expression of other neuronal K(+) channels (BK, K(V)1.1, and K(V)4.3) with the D(2L) receptor in Xenopus oocytes. None of these K(+) channels responded to stimulation of the D(2L) receptor. In the mammalian brain, dopamine D(2) receptors and KCNQ channels...... co-localise postsynaptically in several brain regions, so modulation of neuronal excitability by dopamine release could in part be mediated via an effect on KCNQ channels....
Indian Academy of Sciences (India)
SUDIP SASMAL; KAUSHIK TALUKDAR; MALAYA K NAYAK; NAYANA VAVAL; SOURAV PAL
2016-10-01
The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of a few small alkaline earth hydrides (BeH, MgH, and CaH) and fluorides (MgF and CaF). We have compared our Z-vector results with the values calculated by the extended coupled-cluster (ECC) method reported in Phys. Rev. A 91 022512 (2015). All these results are compared with the available experimental values. The Z-vector results are found to be in better agreement with the experimental values than those of the ECC values.
Wu, Zhe-Ying; Wyss, Ramon; Liu, Hong-Liang
2015-01-01
The microscopic energies and nuclear deformations of about 1850 even-even nuclei are calculated systematically within the macroscopic-microscopic framework using three Woods-Saxon parameterizations, with different isospin dependences, which were constructed mainly for nuclear spectroscopy calculations. Calculations are performed in the deformation space $(\\beta_2, \\gamma, \\beta_4)$. Both the monopole and doubly stretched quadrupole interactions are considered for the pairing channel. The ground state deformations obtained by the three calculations are quite similar to each other. Large differences are seen mainly in neutron-rich nuclei and in superheavy nuclei. Systematic calculations on the shape-coexisting second minima are also presented. As for the microscopic energies of the ground states, the results are also very close to each other. Only in a few cases the difference is larger than 2 MeV. The total binding energy is estimated by adding the macroscopic energy provided by the usual liquid drop model wit...
Bartschat, K.; Andersen, N.
2003-01-01
A violation of the propensity rule for positive angular-momentum transfer at small scattering angles in He 1 1S rightarrow 3 1D electron-impact excitation (Cvejanovic D, McLaughlin D T and Crowe A 2000 J. Phys. B: At. Mol. Opt. Phys. 33 3013) has been investigated. The analysis of results from numerical models with an increasing number of coupled states in a close-coupling expansion shows that only the most sophisticated 'convergent close-coupling' and 'R-matrix with pseudo-states' models can reproduce the experimental data. This points to channel-coupling effects as the principal reason for violation of the propensity rule, a conclusion supported by comparing predictions for the angle-integrated cross section from these models. Finally, the component of the charge cloud located along the direction perpendicular to the scattering plane becomes increasingly important with increasing energy. This can also be seen in the accompanying QuickTime movies.
Legallais, Ph.; Hureau, J.
1994-06-01
A free streamline wake model based on singularity distribution is proposed in order to treat the flow past an arbitrary curved obstacle with Helmholtz's wake. The slipping condition gives the vortex distribution on the obstacle and the steady evolution condition is written on the first part of the free streamlines in order to find their locations, the geometry of the second part being fixed by an asymptotic study. The validity of the method is judged by comparing results with those obtained by a formulation, to be used as a standard, which encloses conformal mapping and is an adaptation of Levi-Civita's method. Good agreement leads us to envisage extending the method to multi-element systems. Correlatively, we show a coupling procedure with a boundary layer calculation. Applied to the circular cylinder, it allows to bring out the existence of sub-and supercritical ranges. Although the latter is well predicted for the separation angle and the drag coefficient, the former is only approximately approached, with an overestimate of the critical Reynolds number as an immediate consequence. Nous mettons en œuvre une méthode de singularités pour calculer l'écoulement autour d'un obstacle à paroi courbe quelconque en présence d'un sillage de Helmholtz. La répartition de densité tourbillonnaire sur la paroi baignée de l'obstacle est calculée par l'application de la condition de glissement. La condition d'évolution stationnaire est écrite sur la première partie des lignes de glissement afin de déterminer leur position, la géométrie de la seconde partie provenant d'une étude asymptotique. Nous jugeons de la validité de la méthode en comparant les résultats avec ceux obtenus par une méthode étalon utilisant la transformation conforme, et qui est une adaptation de la méthode de Levi-Civita. Le bon accord entre les deux nous permet d'envisager l'extension de la méthode au cas multi-obstacles. Nous proposons ensuite une procédure de couplage avec un calcul
Oberhofer, Harald; Blumberger, Jochen
2010-12-01
We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( { } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.
Indian Academy of Sciences (India)
T Hayat; Maryam Iqbal; Humaira Yasmin; Fuad E Alsaadi; Huijun Gao
2015-07-01
A mathematical model is developed to analyse the peristaltic flow of couple-stress fluid in an inclined asymmetric channel with convective conditions. Soret and Dufour and Hall effects are taken into account. Analysis has been carried out in a wave frame of reference. Expressions for velocity, pressure gradient, temperature and concentration are constructed. Pumping and trapping phenomena are examined. Impact of sundry parameters on the velocity, temperature and concentration is discussed.
Sampieri, Alicia; Diaz-Muñoz, Mauricio; Antaramian, Anaid; Vaca, Luis
2005-07-01
In the present study we have explored structural determinants of the functional interaction between skeletal muscle ryanodine receptor (RyR1) and transient receptor potential channel 1 (TRPC1) channels expressed in Chinese hamster ovary cells. We have illustrated a functional interaction between TRPC1 channels and RyR1 for the regulation of store-operated calcium entry (SOCE) initiated after releasing calcium from a caffeine-sensitive intracellular calcium pool. RNA interference experiments directed to reduce the amount of TRPC1 protein indicate that RyR1 associates to at least two different types of store-operated channels (SOCs), one dependent and one independent of TRPC1. In contrast, bradykinin-induced SOCE is completely dependent on the presence of TRPC1 protein, as we have previously illustrated. Removing the foot structure from RyR1 results in normal caffeine-induced release of calcium from internal stores but abolishes the activation of SOCE, indicating that this structure is require for functional coupling to SOCs. The footless RyR1 protein shows a different cellular localization when compared with wild type RyR1. The later protein shows a higher percentage of colocalization with FM-464, a marker of plasma membrane. The implications of the foot structure for the functional and physical coupling to TRPC and SOCs is discussed.
Le Goff, Clément; Lavaud, Romain; Cugier, Philippe; Jean, Fred; Flye-Sainte-Marie, Jonathan; Foucher, Eric; Desroy, Nicolas; Fifas, Spyros; Foveau, Aurélie
2017-03-01
In this paper we used a modelling approach integrating both physical and biological constraints to understand the biogeographical distribution of the great scallop Pecten maximus in the English Channel during its whole life cycle. A 3D bio-hydrodynamical model (ECO-MARS3D) providing environmental conditions was coupled to (i) a population dynamics model and (ii) an individual ecophysiological model (Dynamic Energy Budget model). We performed the coupling sequentially, which underlined the respective role of biological and physical factors in defining P. maximus distribution in the English Channel. Results show that larval dispersion by hydrodynamics explains most of the scallop distribution and enlighten the main known hotspots for the population, basically corresponding to the main fishing areas. The mechanistic description of individual bioenergetics shows that food availability and temperature control growth and reproduction and explain how populations may maintain themselves in particular locations. This last coupling leads to more realistic densities and distributions of adults in the English Channel. The results of this study improves our knowledge on the stock and distribution dynamics of P. maximus, and provides grounds for useful tools to support management strategies.
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...
CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.
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.
CAL3JHH: a Java program to calculate the vicinal coupling constants (3 J H,H) of organic molecules
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 (3 J 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 3 J 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.
A toxin from the spider Phoneutria nigriventer that blocks calcium channels coupled to exocytosis
Guatimosim, C; Romano-Silva, M A; Cruz, J S; Beirão, P S L; Kalapothakis, E; Moraes-Santos, T; Cordeiro, M N; Diniz, C R; Gomez, M V; Prado, M A M
1997-01-01
The aim of the present experiments was to investigate the pharmacological action of a toxin from the spider Phoneutria nigriventer, Tx3-3, on the function of calcium channels that control exocytosis of synaptic vesicles. Tx3-3, in confirmation of previous work, diminished the intracellular calcium increase induced by membrane depolarization with KCl (25 mM) in rat cerebrocortical synaptosomes. The toxin was very potent (IC50 0.9 nM) at inhibiting calcium channels that regulate calcium entry in synaptosomes. In addition, Tx3-3 blocked the exocytosis of synaptic vesicles, as measured with the fluorescent dye FM1-43. Using ω-toxins that interact selectively with distinct neuronal calcium channels, we investigated whether the target of Tx3-3 overlaps with known channels that mediate exocytosis. The results indicate that the main population of voltage-sensitive calcium channels altered by Tx3-3 can also be inhibited by ω-agatoxin IVA, an antagonist of P/Q calcium channels. ω-conotoxin GVIA, which inhibits N type calcium channels did not decrease significantly the entry of calcium or exocytosis of synaptic vesicles in depolarized synaptosomes. It is concluded that Tx3-3 potently inhibits ω-agatoxin IVA-sensitive calcium channels, which are involved in controlling exocytosis in rat brain cortical synaptosomes. PMID:9351520
Calculations of the Spin-Lattice Coupling Coefficients Fij and Zij for MgO:Co2+Crystal
Institute of Scientific and Technical Information of China (English)
ZHENG Wen-Chen; WU Shao-Yi
2001-01-01
According to a uniform and simple method of calculating spin-lattice coupling coefficients and the pert1rbation formulas of gi factors and hyperfine structure constants Ai based on the cluster approach for 3d7 ions in cubic,tetragonal and trigonal octahedral crystal fields, the spin-lattice coupling coefficients Fij (F11, Fl2, F44), Zij (Z11, Z12,Z44) and also g factor and hyperfine constant A for MgO:Co2+ are calculated by using the parameters obtained from the optical spectra without adjustable parameters. The calculated results show good agreement with the observed values.The difiiculty in explaining the coeficients Fij and Zij is therefore removed.``
Thibault, Franck; Boulet, Christian; Ma, Qiancheng
2014-01-01
We present quantum calculations of the relaxation matrix for the Q branch of N2 at room temperature using a recently proposed N2-N2 rigid rotor potential. Close coupling calculations were complemented by coupled states studies at high energies and provide about 10200 two-body state-to state cross sections from which the needed one-body cross-sections may be obtained. For such temperatures, convergence has to be thoroughly analyzed since such conditions are close to the limit of current computational feasibility. This has been done using complementary calculations based on the energy corrected sudden formalism. Agreement of these quantum predictions with experimental data is good, but the main goal of this work is to provide a benchmark relaxation matrix for testing more approximate methods which remain of a great utility for complex molecular systems at room (and higher) temperatures.
Loppini, A.; Pedersen, M. G.; Braun, M.; Filippi, S.
2017-09-01
The importance of gap-junction coupling between β cells in pancreatic islets is well established in mouse. Such ultrastructural connections synchronize cellular activity, confine biological heterogeneity, and enhance insulin pulsatility. Dysfunction of coupling has been associated with diabetes and altered β -cell function. However, the role of gap junctions between human β cells is still largely unexplored. By using patch-clamp recordings of β cells from human donors, we previously estimated electrical properties of these channels by mathematical modeling of pairs of human β cells. In this work we revise our estimate by modeling triplet configurations and larger heterogeneous clusters. We find that a coupling conductance in the range 0.005 -0.020 nS/pF can reproduce experiments in almost all the simulated arrangements. We finally explore the consequence of gap-junction coupling of this magnitude between β cells with mutant variants of the ATP-sensitive potassium channels involved in some metabolic disorders and diabetic conditions, translating studies performed on rodents to the human case. Our results are finally discussed from the perspective of therapeutic strategies. In summary, modeling of more realistic clusters with more than two β cells slightly lowers our previous estimate of gap-junction conductance and gives rise to patterns that more closely resemble experimental traces.
A QCDSR calculation of the J/ψD* sDs strong coupling constant
Osório Rodrigues, B.; Bracco, M. E.; Chiapparini, M.; Cerqueira, A., Jr.
2016-04-01
In this work, we evaluate the coupling constant and the form factors of the vertex J/ψDs using the techniques of the QCD sum rules. We consider all the three mesons off shell, resulting in three different form factors. However, despite the different form factors, when extrapolated to the pole of each off-shell meson, we find coupling constants that are in completely agreement each other. The result for the vertex J/ψDs coupling constant is gJ/ψD* sDs =4.30+0.42 -0.37GeV-1.
Landscape response to rare flood events: a feedback cycle in channel-hillslope coupling
Golly, Antonius; Turowski, Jens; Hovius, Niels; Badoux, Alexandre
2017-04-01
Fluvial channels and the surrounding landscapes are in a permanent feedback relation, exchanging mass and energy. Only rarely we get the opportunity to observe the processes at work and study the underlying cause and effect relations. This is especially difficult, since processes can be highly non-linear, and the response to a trigger may occur after a lag time such that their correspondence is not immediately obvious. In the Erlenbach, a mountain stream in the Swiss Prealps, we study the mechanistic relations between in-channel hydrology, channel morphology, external climatic forcing and the surrounding sediment sources to identify relevant controls of sediment input and their characteristic scales. Here, we present time-lapse observations of a suspended slow-moving landslide complex with a direct connection to the channel. The channel-hillslope system was in a stable system state for several months. Only after a flood event, in which a channel step was eroded at the base of the hillslope, the hillslope was destabilized through debuttressing. As a consequence, the landslide was reactivated and entered a sustained phase of integral motion. The response phase ended when the landslide material reached the channel and formed a new channel step, re-buttressing the hillslope. The observations reveal that, at least in the Erlenbach, sediment input from the hillslopes is not a uniform process controlled by precipitation only. Instead, a perturbation of the system in form of the erosion of an alluvial channel step was necessary to initiate the feedback cycle. The observation illustrates the importance of a thorough identification of the process mechanics to understand the sediment dynamics and the formation of landscapes on long time-scales.
Sugawara, Yuto; Echigo, Ryousuke; Kashima, Kousuke; Minami, Hanae; Watanabe, Megumi; Nishikawa, Yuiko; Muranishi, Miho; Yoneda, Mitsugu; Ohno-Shosaku, Takako
2013-05-28
Signaling pathways involving phospholipase C (PLC) are involved in various neural functions. Understanding how these pathways are regulated will lead to a better understanding of their roles in neural functions. Previous studies demonstrated that receptor-driven PLCβ activation depends on intracellular Ca(2+) concentration ([Ca(2+)]i), suggesting the possibility that PLCβ-dependent cellular responses are basically Ca(2+) dependent. To test this possibility, we examined whether modulations of ion channels driven by PLC-coupled metabotropic receptors are sensitive to [Ca(2+)]i using cultured hippocampal neurons. Muscarinic activation triggered an inward current at -100 mV (the equilibrium potential for K(+)) in a subpopulation of neurons. This current response was suppressed by pirenzepine (an M1-preferring antagonist), PLC inhibitor, non-selective cation channel blocker, and lowering [Ca(2+)]i. Using the neurons showing no response at -100 mV, effects of muscarinic activation on K(+) channels were examined at -40 mV. Muscarinic activation induced a transient decrease of the holding outward current. This current response was mimicked and occluded by XE991, an M-current K(+) channel blocker, suppressed by pirenzepine, PLC inhibitor and lowering [Ca(2+)]i, and enhanced by elevating [Ca(2+)]i. Similar results were obtained when group I metabotropic glutamate receptors were activated instead of muscarinic receptors. These results clearly show that ion channel modulations driven by PLC-coupled metabotropic receptors are dependent on [Ca(2+)]i, supporting the hypothesis that cellular responses induced by receptor-driven PLCβ activation are basically Ca(2+) dependent.
Study of X(5568) in a unitary coupled-channel approximation of B \\bar{K} and B_s \\pi
Sun, Bao-Xi; Pang, Jing-Rong
2016-01-01
The potential of the B meson and the pseudoscalar meson is constructed up to the next-leading order Lagrangian, and then the $B \\bar{K}$ and $B_s \\pi$ interaction is studied in the unitary coupled-channel approximation, and a resonant state with a mass 5565MeV and $J^P=0^+$ is generated dynamically, which can be associated to the X(5568) state announced by D0 Collaboration recently. The mass and the decay width of the resonant state generated dynamically depend on the regularization scale, and the change of the pole position in the complex energy plane with the regularization scale is analyzed in detail. Moreover, the scattering amplitude of the vector B meson and the pseudoscalar meson is calculated, and a resonant state with a mass near $5600MeV$ and $J^P=1^+$ is produced.
Roemelt, Michael
2015-07-01
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.
Aguilella-Arzo, M; Aguilella, V M
2010-04-01
We have computed the pK(a)'s of the ionizable residues of a protein ion channel, the Staphylococcus aureus toxin alpha-hemolysin, by using two types of input structures, namely the crystal structure of the heptameric alpha-hemolysin and a set of over four hundred snapshots from a 4.38 ns Molecular Dynamics simulation of the protein inserted in a phospholipid planar bilayer. The comparison of the dynamic picture provided by the Molecular Simulation with the static one based on the X-ray crystal structure of the protein embedded in a lipid membrane allows analyzing the influence of the fluctuations in the protein structure on its ionization properties. We find that the use of the dynamic structure provides interesting information about the sensitivity of the computed pK(a) of a given residue to small changes in the local structure. The calculated pK(a) are consistent with previous indirect estimations obtained from single-channel conductance and selectivity measurements.
An Ancient Subduction Channel in the Depth Range of Seismogenig Coupling
R. Bachmann; Onno Oncken; Johannes Glodny; Seifert, W
2007-01-01
Active subduction channels cannot be directly investigated due to their inaccessibility for drilling or surface examinations. Only geophysical methods, numerical modeling or sandbox simulations throw light on the shallow parts of currently active subduction channels. Hence, we additionally use direct investigations of an exposed ancient plate boundary zone to understand their internal geometry and processes operating. Here we present the anatomy of the deeper part of a plate boundary in the t...
Calculation of the drag and heat transfer from a sphere in the gas flow in a cylindrical channel
Simakov, N. N.
2016-09-01
A numerical experiment on the simulation of heat transfer from a sphere to a gas flow in a cylindrical channel in the Stokes and transient flow regimes has been described. Radial and axial profiles of the gas temperature and the dependences of drag coefficient C d of the body and Nusselt number Nu on Reynolds number Re have been calculated and analyzed. The problem of the influence of the early drag crisis for a sphere on its heat transfer to the gas flow has been considered. The estimation of this phenomenon has shown that the early drag crisis of the sphere in a strongly turbulent flow causes a reduction in heat transfer from the sphere to the gas by three to six times (in approximately the same proportion as for its drag coefficient).
Tantawi, Reda S.
2014-02-01
Excitation of hydrogenic atoms H, He+ and Li++ initially in the 2p excited state to the n = 3 states by impact of protons and antiprotons is studied using the single-center atomic orbital close-coupling formalism in its impact parameter approach. The calculations cover the incident energy range from 1 to 1000 keV, in which the straight-line trajectory description of nuclear motion is applicable and the inertial confinement plasma research is of main interest. The influences of couplings between the n = 2 states, as well as the back coupling to the 2p initial state, on the excitation processes are investigated. Including the back couplings is found to be more important in the case of proton scattering than in the case of antiproton, and neglecting couplings between the n = 2 states is found to increase the effect of the sign of the projectile's charge. The calculated cross sections for the H atom are compared with those obtained by previous theoretical calculations.
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.
Wang, Zenghui; Xia, Junqiang; Li, Tao; Deng, Shanshan; Zhang, Junhua
2016-12-01
The ever growing importance of sustainable management of reservoir sedimentation has promoted the development and applications of turbidity current models. However, there are few effective and practical models in literature for turbidity currents in a reservoir where the impounded area involves both the main river and its many tributaries. An integrated numerical model coupling open-channel flow, turbidity current and flow exchanges between main river and tributaries is proposed, which can simulate the complex flow and sediment transport in a reservoir where these three physical processes coexist. The model consists of two sets of governing equations for the open-channel flow and turbidity current, which are based on the modified St. Venant equations by taking into account the effect of lateral flow exchanges. These two sets of equations are solved in the finite volume method framework and the solutions are executed in an alternating calculation mode. Different methods are respectively proposed to calculate the discharge of flow exchange caused by free surface gradient and turbidity current intrusion. For the surface-gradient driven flow exchange, a storage cell method, which re-defines the relationship between water level and representative cross-sectional area, is used to update the water level at confluence. For the turbidity current intrusion, a discharge formula is proposed based on the analysis of the energy and momentum transformation in the intruding turbid water body. This formula differs from previous ones in that the effect of tributary bed slope is considered. Two events of water-sediment regulation conducted in the Xiaolangdi Reservoir in 2004 and 2006 were simulated to test the ability of this model. The predicted reservoir drawdown process, the turbidity current evolution and the sediment venting efficiency were in close agreement with the measurements. The necessity to couple the flow exchanges was demonstrated by comparing the performance of the
Energy Technology Data Exchange (ETDEWEB)
Deleuze, M.S.; Pickup, B.T.; Wilton, D.J.
2000-04-05
The authors present the theory of the electron propagator perturbed by an external electric field and show how it can be used to calculate a variety of one-electron linear response properties that are accurate through second order in electron correlation. Some illustrative calculations are discussed.
Numerical Calculation of Coupling Impedances in Kicker Modules for Non-Relativistic Particle Beams
Doliwa, B
2004-01-01
In the context of heavy-ion synchrotrons, coupling impedances in ferrite-loaded structures (e.g. fast kicker modules) are known to have a significant influence on beam stability. While bench measurements are feasible today, it is desirable to have the coupling impedances in hands already during the design process of the respective components. To achieve this goal, as a first step, we have carried out numerical analyses of simple ferrite-containing test systems within the framework of the Finite Integration Technique[1]. This amounts to solving the full set of Maxwell's equations in frequency domain, the particle beam being represented by an appropriate excitation current. With the resulting electromagnetic fields, one may then readily compute the corresponding coupling impedances. Despite the complicated material properties of ferrites, our results show that their numerical treatment is possible, thus opening up a way to determine a crucial parameter of kicker devices before construction.
Coupled-Channel $D\\pi$, $D\\eta$ and $D_{s}\\bar{K}$ Scattering from Lattice QCD
Moir, Graham; Ryan, Sinéad M; Thomas, Christopher E; Wilson, David J
2016-01-01
We present the first lattice QCD study of coupled-channel $D\\pi$, $D\\eta$ and $D_{s}\\bar{K}$ scattering in isospin-1/2 in three partial waves. Using distillation, we compute matrices of correlation functions with bases of operators capable of resolving both meson and meson-meson contributions to the spectrum. These correlation matrices are analysed using a variational approach to extract the finite-volume energy eigenstates. Utilising L\\"uscher's method and its extensions, we constrain scattering amplitudes in $S$, $P$ and $D$-wave as a function of energy. By analytically continuing the scattering amplitudes to complex energies, we investigate the $S$-matrix singularities. Working at $m_\\pi \\approx 391$ MeV, we find a pole corresponding to a $J^{P} = 0^{+}$ near-threshold bound state with a large coupling to $D\\pi$. We also find a deeply bound $J^{P} = 1^{-}$ state, and evidence for a $J^{P} = 2^{+}$ narrow resonance coupled predominantly to $D\\pi$. Elastic $D\\pi$ scattering in the isospin-$3/2$ channel is st...
Directory of Open Access Journals (Sweden)
Yue-Ming Gao
2016-04-01
Full Text Available Existing research on human channel modeling of galvanic coupling intra-body communication (IBC is primarily focused on the human body itself. Although galvanic coupling IBC is less disturbed by external influences during signal transmission, there are inevitable factors in real measurement scenarios such as the parasitic impedance of electrodes, impedance matching of the transceiver, etc. which might lead to deviations between the human model and the in vivo measurements. This paper proposes a field-circuit finite element method (FEM model of galvanic coupling IBC in a real measurement environment to estimate the human channel gain. First an anisotropic concentric cylinder model of the electric field intra-body communication for human limbs was developed based on the galvanic method. Then the electric field model was combined with several impedance elements, which were equivalent in terms of parasitic impedance of the electrodes, input and output impedance of the transceiver, establishing a field-circuit FEM model. The results indicated that a circuit module equivalent to external factors can be added to the field-circuit model, which makes this model more complete, and the estimations based on the proposed field-circuit are in better agreement with the corresponding measurement results.
Gao, Yue-Ming; Wu, Zhu-Mei; Pun, Sio-Hang; Mak, Peng-Un; Vai, Mang-I; Du, Min
2016-04-02
Existing research on human channel modeling of galvanic coupling intra-body communication (IBC) is primarily focused on the human body itself. Although galvanic coupling IBC is less disturbed by external influences during signal transmission, there are inevitable factors in real measurement scenarios such as the parasitic impedance of electrodes, impedance matching of the transceiver, etc. which might lead to deviations between the human model and the in vivo measurements. This paper proposes a field-circuit finite element method (FEM) model of galvanic coupling IBC in a real measurement environment to estimate the human channel gain. First an anisotropic concentric cylinder model of the electric field intra-body communication for human limbs was developed based on the galvanic method. Then the electric field model was combined with several impedance elements, which were equivalent in terms of parasitic impedance of the electrodes, input and output impedance of the transceiver, establishing a field-circuit FEM model. The results indicated that a circuit module equivalent to external factors can be added to the field-circuit model, which makes this model more complete, and the estimations based on the proposed field-circuit are in better agreement with the corresponding measurement results.
DEFF Research Database (Denmark)
Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter
2012-01-01
We report the theory and implementation of vibrational coupled cluster (VCC) damped response functions. From the imaginary part of the damped VCC response function the absorption as function of frequency can be obtained, requiring formally the solution of the now complex VCC response equations...... with results from the recently reported [P. Seidler, M. B. Hansen, W. Györffy, D. Toffoli, and O. Christiansen, J. Chem. Phys. 132, 164105 (2010)] vibrational configuration interaction damped response function calculated using a symmetric Lanczos algorithm. Calculations of IR spectra of oxazole, cyclopropene...
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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
Vaccaro, S R
2016-01-01
The Na+ current in nerve and muscle membranes may be described in terms of the activation variable m(t) and the inactivation variable h(t), which are dependent on the transitions of S4 sensors in each of the ion channel domains DI to DIV. The time-dependence of the Na+ current and the rate equations satisfied by m(t) and h(t) may be derived from the solution to a master equation which describes the coupling between two activation sensors regulating the Na+ channel conductance and a two stage inactivation process. The voltage dependence of the rate functions for inactivation and recovery from inactivation are consistent with the empirically determined Hodgkin-Huxley expressions, and exhibit saturation for both depolarized and hyperpolarized clamp potentials.
Bernal, José Antonio; Mulet, José; Castillo, Mar; Criado, Manuel; Sala, Salvador; Sala, Francisco
2009-02-01
The highly conserved alphaLys145 has been suggested to play an important role in the early steps of activation of the nicotinic acetylcholine receptor (nAChR) by acetylcholine. Both macroscopic and single channel currents were recorded in the slowly desensitizing mutants L248T- and K145A-L248T-alpha7 receptors expressed in Xenopus oocytes. On ACh-evoked currents, substitution of Lys145 by alanine showed the same effects that in wild type receptors: moderately decreased gating function and a more-than-expected loss of ACh potency, thus validating the experimental model. Single channel analysis quantitatively agreed with macroscopic data and revealed that impaired gating function in the double mutant alpha7K145A/L248T is the consequence of a slower opening rate, beta. Several nicotinic agonists were also studied, showing important features. Particularly, dimethylphenylpiperazinium (DMPP), acting as an antagonist in alpha7K145A, became a full agonist in alpha7K145A/L248T. Single channel analysis of DMPP-evoked currents showed effects of Lys145 removal similar to those observed with ACh. Data suggest that alpha7Lys145 facilitates the early steps of channel activation. Moreover, the slowly desensitizing mutant alpha7L248T could be an interesting tool for the study of channel activation in alpha7 receptors. Nevertheless, its extensively altered pharmacology precludes the simple extrapolation of pharmacological data obtained in singly mutated alpha7 receptors.
Directory of Open Access Journals (Sweden)
Rajat K. Chaudhuri
2003-12-01
Full Text Available Abstract: The coupled cluster based linear response theory which is applicable to the direct calculation of atomic and molecular properties are presented and applied to compute the ionization potentials and excitation energies of light and moderately heavy atoms. The eÃ‚Â®ect of electron correlation on the ground and excited states is studied using Hartree-Fock, Dirac-Fock and approximate two-component relativistic spinors.
DEFF Research Database (Denmark)
Hedegård, Erik Donovan; Kongsted, Jacob; Sauer, Stephan P. A.
2012-01-01
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...
Calculation of the heavy-hadron axial couplings g1, g2, and g3 using lattice QCD
Energy Technology Data Exchange (ETDEWEB)
Will Detmold, David Lin, Stefan Meinel
2012-06-01
In a recent paper [arXiv:1109.2480] we have reported on a lattice QCD calculation of the heavy-hadron axial couplings g{sub 1}, g{sub 2}, and g{sub 3}. These quantities are low-energy constants of heavy-hadron chiral perturbation theory (HH{chi}PT) and are related to the B*B{pi}, {Sigma}{sub b}*{Sigma}{sub b}{pi}, and {Sigma}{sub b}{sup (*)}{Lambda}{sub b}{pi} couplings. In the following, we discuss important details of the calculation and give further results. To determine the axial couplings, we explicitly match the matrix elements of the axial current in QCD with the corresponding matrix elements in HH{chi}PT. We construct the ratios of correlation functions used to calculate the matrix elements in lattice QCD, and study the contributions from excited states. We present the complete numerical results and discuss the data analysis in depth. In particular, we demonstrate the convergence of SU(4|2) HH{chi}PT for the axial current matrix elements at pion masses up to about 400 MeV and show the impact of the nonanalytic loop contributions. Finally, we present additional predictions for strong and radiative decay widths of charm and bottom baryons.
Altamirano, Julio; Bers, Donald M
2007-09-14
Excitation-contraction coupling in cardiac myocytes occurs by Ca2+-induced Ca2+ release, where L-type Ca2+ current evokes a larger sarcoplasmic reticulum (SR) Ca2+ release. The Ca2+-induced Ca2+ release amplification factor or gain (SR Ca2+ release/I(Ca)) is usually assessed by the V(m) dependence of current and Ca2+ transients. Gain rises at negative V(m), as does single channel I(Ca) (i(Ca)), which has led to the suggestion that the increases of i(Ca) amplitude enhances gain at more negative V(m). However, I(Ca) = NP(o) x i(Ca) (where NP(o) is the number of open channels), and NP(o) and i(Ca) both depend on V(m). To assess how i(Ca) and NP(o) separately influence Ca2+-induced Ca2+ release, we measured I(Ca) and junctional SR Ca2+ release in voltage-clamped rat ventricular myocytes using "Ca2+ spikes" (confocal microscopy). To vary i(Ca) alone, we changed [Ca2+](o) rapidly at constant test V(m) (0 mV) or abruptly repolarized from +120 mV to different V(m) (at constant [Ca2+](o)). To vary NP(o) alone, we altered Ca2+ channel availability by varying holding V(m) (at constant test V(m)). Reducing either i(Ca) or NP(o) alone increased excitation-contraction coupling gain. Thus, increasing i(Ca) does not increase gain at progressively negative test V(m). Such enhanced gain depends on lower NP(o) and reduced redundant Ca2+ channel openings (per junction) and a consequently smaller denominator in the gain equation. Furthermore, modest i(Ca) (at V(m) = 0 mV) may still effectively trigger SR Ca2+ release, whereas at positive V(m) (and smaller i(Ca)), high and well-synchronized channel openings are required for efficient excitation-contraction coupling. At very positive V(m), reduced i(Ca) must explain reduced SR Ca2+ release.
Eegunjobi, A. S.; Makinde, O. D.
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.
On the pole content of coupled channels chiral approaches used for the $\\bar{K}N$ system
Cieplý, A; Meißner, Ulf-G; Smejkal, J
2016-01-01
Several theoretical groups describe the antikaon-nucleon interaction at low energies within approaches based on the chiral SU(3) dynamics and including next-to-leading order contributions. We present a comparative analysis of the pertinent models and discuss in detail their pole contents. It is demonstrated that the approaches lead to very different predictions for the $K^{-}p$ amplitude extrapolated to subthreshold energies as well as for the $K^{-}n$ amplitude. The origin of the poles generated by the models is traced to the so-called zero coupling limit, in which the inter-channel couplings are switched off. This provides new insights into the pole contents of the various approaches. In particular, different concepts of forming the $\\Lambda(1405)$ resonance are revealed and constraints related to the appearance of such poles in a given approach are discussed.
Bortolotto, Valerio; The ATLAS collaboration
2017-01-01
The observation of a new particle in the search for the Standard Model Higgs boson by the ATLAS and CMS experiments represents a major breakthrough in our the understanding of the mechanism of the electroweak symmetry breaking. Current measurements of the spin and parity of this new particle as well as the investigation of its couplings to other SM particles revealed no significant deviation from the corresponding predictions for the Standard Model Higgs boson. With the increase of centre-of-mass energy and high integrated luminosity achieved at Large Hadron Collider in 2015-2017, the properties of recently discovered Higgs boson can be studied in further details. In this presentation latest updates on cross sections and couplings analyses of the Higgs Boson are presented. The discussion will focus on the recent results obtained by the ATLAS collaboration in Higgs di-boson decay channels.
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......-6]. This comparison shows, that the analysis and synthesis methods presented in [1-6] for interdigital filters to all practical purposes are accurate for frequencies below about 0.7 times the half-wave-length freuency for the lines....
Directory of Open Access Journals (Sweden)
B. Doliwa
2007-10-01
Full Text Available The study of beam dynamics and the localization of potential sources of instabilities are important tasks in the design of modern, high-intensity particle accelerators. In the case of synchrotrons and storage rings, coupling impedance data are needed to characterize the parasitic interaction of critical components with the beam. In this article we demonstrate the application of numerical field simulations to the computation of transverse kicker coupling impedances. Based on the 3D simulation results, a parametrized model is developed to incorporate the impedance of an arbitrary pulse-forming network attached to the kicker. Detailed comparisons of numerical results with twin-wire and direct measurements are discussed at the example of the Spallation Neutron Source extraction kicker.
Activation of TRPM7 channels by phospholipase C-coupled receptor agonists.
Langeslag, M.; Clark, K.A.; Moolenaar, W.H.; Leeuwen, F.N. van; Jalink, K.
2007-01-01
TRPM7 is a ubiquitously expressed nonspecific cation channel that has been implicated in cellular Mg(2+) homeostasis. We have recently shown that moderate overexpression of TRPM7 in neuroblastoma N1E-115 cells elevates cytosolic Ca(2+) levels and enhances cell-matrix adhesion. Furthermore, activatio
Activation of TRPM7 channels by phospholipase C-coupled receptor agonists.
Langeslag, M.; Clark, K.A.; Moolenaar, W.H.; Leeuwen, F.N. van; Jalink, K.
2007-01-01
TRPM7 is a ubiquitously expressed nonspecific cation channel that has been implicated in cellular Mg(2+) homeostasis. We have recently shown that moderate overexpression of TRPM7 in neuroblastoma N1E-115 cells elevates cytosolic Ca(2+) levels and enhances cell-matrix adhesion. Furthermore,
Energy Technology Data Exchange (ETDEWEB)
Ivanova, S.P.; Cabezas, R.; Korzh, I.A.; Lunev, V.P.; Mishchenko, V.A.; Pravdivyi, N.M.
1987-08-01
Cross sections for excitation of one-phonon and two-phonon levels of 48 less than or equal to A less than or equal to 64 nuclei by neutrons with energies from threshold up to 9.0 MeV are analyzed in the optical-statistical approach using the coupled-channel method with various numbers of channels taken into account. Analysis of the theoretical calculations and their comparison with experimental data show that the cross sections for direct excitation of the one-phonon levels of the nuclei studied depend on the number of channels taken into account as well as on the deformation parameter ..beta../sub 2//sub J/, and that in the energy region under investigation the levels of the two-phonon triplet are excited primarily through the compound nucleus since the cross sections for their direct excitation are very small
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.
Kevorkyants, Ruslan; Wang, Xiqiao; Close, David M; Pavanello, Michele
2013-11-14
We present an application of the linear scaling frozen density embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfcc's) of atoms belonging to a guanine radical cation embedded in a guanine hydrochloride monohydrate crystal. The model systems range from an isolated guanine to a 15,000 atom QM/MM cluster where the QM region is comprised of 36 protonated guanine cations, 36 chlorine anions, and 42 water molecules. Our calculations show that the embedding effects of the surrounding crystal cannot be reproduced by small model systems nor by a pure QM/MM procedure. Instead, a large QM region is needed to fully capture the complicated nature of the embedding effects in this system. The unprecedented system size for a relativistic all-electron isotropic hfcc calculation can be approached in this work because the local nature of the electronic structure of the organic crystals considered is fully captured by the FDE approach.
Energy Technology Data Exchange (ETDEWEB)
Campos G, R. M.; Cecenas F, M. [Instituto de Investigaciones Electricas, Av. Reforma 113, Col. Palmira, 62490 Cuernavaca, Morelos (Mexico)], e-mail: rmcampos@iie.org.mx
2009-10-15
In this work is integrated a model of recirculation loops that allows to characterize each loop for separate and with which is possible to analyze events as shot of recirculation bombs or its transfer of high to low speed. The recirculation pattern is integrated to a model of 36 channels in parallel that represents the core of a BWR. Because the core reactor is conformed by fuel assemblies physically prepared in a parallel arrangement, it is natural to obtain a parallel application of complete pattern, where are have 36 channels tasks more other two tasks that calculates recirculation and punctual kinetics, respectively. As initial test of system, which even it is found in development, was analyzed a discharge of both recirculation pumps. In this test transitory it is only verified the hydraulic behavior, the power is imposed artificially as frontier condition that is function of flow in the calculated core by the recirculation pattern. The pattern of thermal hydraulics channel and the recirculation loops are programmed in language C, the neutronic pattern is programmed in Fortran 77. For the simulations was used a work station Alpha Station DS20E with operative system Unix and the communication system Parallel Virtual Machine, that allows to a heterogeneous collection of computers in net to work like a virtual computer in parallel. (Author)
Variational calculations of coupling of an incident helium atom to a slab of superfluid helium four
Energy Technology Data Exchange (ETDEWEB)
Campbell, C.E.; Halley, J.W.; Hoon, S. [and others
1995-04-01
In previous work on the interaction of single helium atoms with a slab of superfluid helium the authors found a large amplitude, dependent on the condensate fraction, for transmission with re-emission of a helium atom at the other side of the slab. Here they report a variational formulation of the problem which permits a time dependent calculation and which does not require any perturbation expansion. The variational principle involves a minimization of the expectation value of the square of the difference H-E. They will present preliminary results of a variational Monte Carlo calculation using a simple variational form for the wave function.
Ab initio calculation of electron-phonon coupling in monoclinic β-Ga2O3 crystal
Ghosh, Krishnendu; Singisetti, Uttam
2016-08-01
The interaction between electrons and vibrational modes in monoclinic β-Ga2O3 is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga2O3 gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier-Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations. Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm2/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K-650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.
Chen, Xiaohua; Bu, Yuxiang
2007-08-08
The mechanism of proton transfer (PT)/electron transfer (ET) in acylamide units was explored theoretically using density functional theory in a representative model (a cyclic coupling mode between formamide and the N-dehydrogenated formamidic radical, FF). In FF, PT/ET normally occurs via a seven-center cyclic proton-coupled electron transfer (PCET) mechanism with a N-->N PT and an O-->O ET. However, when different hydrated metal ions are bound to the two oxygen sites of FF, the PT/ET mechanism may significantly change. In addition to their inhibition of PT/ET rate, the hydrated metal ions can effectively regulate the FF PT/ET cooperative mechanism to produce a single pathway hydrogen atom transfer (HAT) or a flexible proton coupled electron transfer (PCET) mechanism by changing the ET channel. The regulation essentially originates from the change in the O...O bond strength in the transition state, subject to the binding ability of the hydrated metal ions. In general, the high valent metal ions and those with large binding energies can promote HAT, and the low valent metal ions and those with small binding energies favor PCET. Hydration may reduce the Lewis acidity of cations, and thus favor PCET. Good correlations among the binding energies, barrier heights, spin density distributions, O...O contacts, and hydrated metal ion properties have been found, which can be used to interpret the transition in the PT/ET mechanism. These findings regarding the modulation of the PT/ET pathway via hydrated metal ions may provide useful information for a greater understanding of PT/ET cooperative mechanisms, and a possible method for switching conductance in nanoelectronic devices.
Peterson, Karen I.; Pullman, David P.
2016-01-01
A laboratory project for the upper-division physical chemistry laboratory is described, and it combines IR and Raman spectroscopies with Gaussian electronic structure calculations to determine the structure of the oxalate anion in solid alkali oxalates and in aqueous solution. The oxalate anion has two limiting structures whose vibrational spectra…
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...
Kamano, H; Lee, T -S H; Sato, T
2015-01-01
Resonance parameters (pole masses and residues) associated with the excited states of hyperons, Lambda^* and Sigma^*, are extracted within a dynamical coupled-channels model developed recently in Phys. Rev. C 90, 065204 (2014) through a comprehensive partial-wave analysis of the K^- p --> barK N, pi Sigma, pi Lambda, eta Lambda, K Xi data up to invariant mass W = 2.1 GeV. We confirm the existence of resonances corresponding to most, if not all, of the four-star resonances rated by the Particle Data Group. We also find several new resonances, and in particular propose a possible existence of a new narrow J^P=3/2^+ Lambda resonance that couples strongly to the eta Lambda channel. The J^P=1/2^- Lambda resonances located below the barK N threshold are also discussed. Comparing our extracted pole masses with the ones from a recent analysis by the Kent State University group, some significant differences in the extracted resonance parameters are found, suggesting the need of more extensive and accurate data of K^- ...
Particle-vibration coupling: Recent advances in microscopic calculations with the Skyrme Hamiltonian
Energy Technology Data Exchange (ETDEWEB)
Colò, G., E-mail: gianluca.colo@mi.infn.it [Università degli Studi di Milano, Dipartimento di Fisica (Italy); Baldo, M. [Sez. di Catania, Istituto Nazionale di Fisica Nucleare (INFN) (Italy); Bortignon, P. F.; Rizzo, D.; Bocchi, G. [Università degli Studi di Milano, Dipartimento di Fisica (Italy)
2016-11-15
In this contribution, we report some recent progress in our understanding of particle-vibration coupling (PVC) in nuclei. In particular, we first review the formal development that has allowed some of us to deduce the PVC equations within the Green’s functionmethod. Applications are then discussed, both in the case of single-particle states and giant resonances in magic nuclei. We also present a new model that extends the PVC ansatz and is meant to account for the complete low-lying spectra of odd nuclei.
Longden, Thomas A; Dabertrand, Fabrice; Hill-Eubanks, David C; Hammack, Sayamwong E; Nelson, Mark T
2014-05-20
Studies of stress effects on the brain have traditionally focused on neurons, without considering the cerebral microcirculation. Here we report that stress impairs neurovascular coupling (NVC), the process that matches neuronal activity with increased local blood flow. A stressed phenotype was induced in male rats by administering a 7-d heterotypical stress paradigm. NVC was modeled by measuring parenchymal arteriole (PA) vasodilation in response to neuronal stimulation in amygdala brain slices. After stress, vasodilation of PAs to neuronal stimulation was greatly reduced, and dilation of isolated PAs to external K(+) was diminished, suggesting a defect in smooth muscle inwardly rectifying K(+) (KIR) channel function. Consistent with these observations, stress caused a reduction in PA KIR2.1 mRNA and smooth muscle KIR current density, and blocking KIR channels significantly inhibited NVC in control, but not in stressed, slices. Delivery of corticosterone for 7 d (without stressors) or RU486 (before stressors) mimicked and abrogated NVC impairment by stress, respectively. We conclude that stress causes a glucocorticoid-mediated decrease in functional KIR channels in amygdala PA myocytes. This renders arterioles less responsive to K(+) released from astrocytic endfeet during NVC, leading to impairment of this process. Because the fidelity of NVC is essential for neuronal health, the impairment characterized here may contribute to the pathophysiology of brain disorders with a stress component.
Amyloid precursor protein modulates Nav1.6 sodium channel currents through a Go-coupled JNK pathway
Li, Shao; Wang, Xi; Ma, Quan-Hong; Yang, Wu-lin; Zhang, Xiao-Gang; Dawe, Gavin S.; Xiao, Zhi-Cheng
2016-01-01
Amyloid precursor protein (APP), commonly associated with Alzheimer’s disease, also marks axonal degeneration. In the recent studies, we demonstrated that APP aggregated at nodes of Ranvier (NORs) in myelinated central nervous system (CNS) axons and interacted with Nav1.6. However, the physiological function of APP remains unknown. In this study, we described reduced sodium current densities in APP knockout hippocampal neurons. Coexpression of APP or its intracellular domains containing a VTPEER motif with Nav1.6 sodium channels in Xenopus oocytes resulted in an increase in peak sodium currents, which was enhanced by constitutively active Go mutant and blocked by a dominant negative mutant. JNK and CDK5 inhibitor attenuated increases in Nav1.6 sodium currents induced by overexpression of APP. Nav1.6 sodium currents were increased by APPT668E (mutant Thr to Glu) and decreased by T668A (mutant Thr to ALa) mutant, respectively. The cell surface expression of Nav1.6 sodium channels in the white matter of spinal cord and the spinal conduction velocity is decreased in APP, p35 and JNK3 knockout mice. Therefore, APP modulates Nav1.6 sodium channels through a Go-coupled JNK pathway, which is dependent on phosphorylation of APP at Thr668. PMID:28008944
Conformational change opening the CFTR chloride channel pore coupled to ATP-dependent gating.
Wang, Wuyang; Linsdell, Paul
2012-03-01
Opening and closing of the cystic fibrosis transmembrane conductance regulator (CFTR) chloride channel are controlled by ATP binding and hydrolysis by its nucleotide binding domains (NBDs). This is presumed to control opening of a single "gate" within the permeation pathway, however, the location of such a gate has not been described. We used patch clamp recording to monitor access of cytosolic cysteine reactive reagents to cysteines introduced into different transmembrane (TM) regions in a cysteine-less form of CFTR. The rate of modification of Q98C (TM1) and I344C (TM6) by both [2-sulfonatoethyl] methanethiosulfonate (MTSES) and permeant Au(CN)(2)(-) ions was reduced when ATP concentration was reduced from 1mM to 10μM, and modification by MTSES was accelerated when 2mM pyrophosphate was applied to prevent channel closure. Modification of K95C (TM1) and V345C (TM6) was not affected by these manoeuvres. We also manipulated gating by introducing the mutations K464A (in NBD1) and E1371Q (in NBD2). The rate of modification of Q98C and I344C by both MTSES and Au(CN)(2)(-) was decreased by K464A and increased by E1371Q, whereas modification of K95C and V345C was not affected. These results suggest that access from the cytoplasm to K95 and V345 is similar in open and closed channels. In contrast, modifying ATP-dependent channel gating alters access to Q98 and I344, located further into the pore. We propose that ATP-dependent gating of CFTR is associated with the opening and closing of a gate within the permeation pathway at the level of these pore-lining amino acids.
Böhme, Mathias A; Beis, Christina; Reddy-Alla, Suneel; Reynolds, Eric; Mampell, Malou M; Grasskamp, Andreas T; Lützkendorf, Janine; Bergeron, Dominique Dufour; Driller, Jan H; Babikir, Husam; Göttfert, Fabian; Robinson, Iain M; O'Kane, Cahir J; Hell, Stefan W; Wahl, Markus C; Stelzl, Ulrich; Loll, Bernhard; Walter, Alexander M; Sigrist, Stephan J
2016-10-01
Brain function relies on fast and precisely timed synaptic vesicle (SV) release at active zones (AZs). Efficacy of SV release depends on distance from SV to Ca(2+) channel, but molecular mechanisms controlling this are unknown. Here we found that distances can be defined by targeting two unc-13 (Unc13) isoforms to presynaptic AZ subdomains. Super-resolution and intravital imaging of developing Drosophila melanogaster glutamatergic synapses revealed that the Unc13B isoform was recruited to nascent AZs by the scaffolding proteins Syd-1 and Liprin-α, and Unc13A was positioned by Bruchpilot and Rim-binding protein complexes at maturing AZs. Unc13B localized 120 nm away from Ca(2+) channels, whereas Unc13A localized only 70 nm away and was responsible for docking SVs at this distance. Unc13A(null) mutants suffered from inefficient, delayed and EGTA-supersensitive release. Mathematical modeling suggested that synapses normally operate via two independent release pathways differentially positioned by either isoform. We identified isoform-specific Unc13-AZ scaffold interactions regulating SV-Ca(2+)-channel topology whose developmental tightening optimizes synaptic transmission.
Mihaila, Bogdan; Heisenberg, Jochen
2000-04-01
We continue the investigations of ground state properties of closed-shell nuclei using the Argonne v18 realistic NN potential, together with the Urbana IX three-nucleon interaction. The ground state wave function is used to calculate the charge form factor and charge density. Starting with the ground state wave function of the closed-shell nucleus, we use the equation of motion technique to calculate the ground state and excited states of a neighboring nucleus. We then generate the corresponding magnetic form factor. We correct for distortions due to the interaction between the electron probe and the nuclear Coulomb field using the DWBA picture. We compare our results with the available experimental data. Even though our presentation will focus mainly on the ^16O and ^15N nuclei, results for other nuclei in the p and s-d shell will also be presented.
Amplitude-phase calculations of Regge poles obtained from coupled radial Dirac equations
Energy Technology Data Exchange (ETDEWEB)
Thylwe, K-E [KTH-Mechanics, Royal lnstitute of Technology, S-100 44 Stockholm (Sweden); McCabe, P, E-mail: ket@mech.kth.se [CCDC, 12 Union Road, CB2 1EZ, Cambridge (United Kingdom)
2011-07-08
A recently developed amplitude-phase method for spinor-wave solutions is applied to the calculations of Regge pole positions and residues of Dirac particles. At a given energy the Dirac spin causes two sets of Regge poles that tend to coalesce in the non-relativistic limit. For the particular case of equal Lorentz-type vector and scalar potentials there is only one pole string, located very close to the non-relativistic pole string.
Thermodynamic modeling of the Fe–Mo system coupled with experiments and ab initio calculations
Energy Technology Data Exchange (ETDEWEB)
Rajkumar, V.B.; Hari Kumar, K.C., E-mail: kchkumar@iitm.ac.in
2014-10-25
Highlights: • Gibbs energy functions for all stable phases in the Fe–Mo system obtained using Calphad method. • Ab initio calculation results are employed to improve Gibbs energy functions. • New experimental data have been incorporated in the optimization. • Thermochemical properties: energy of formation, cohesive energy. • Calculated values are compared with experimental results. - Abstract: In this paper we report the Gibbs energy functions for all stable phases in the Fe–Mo system obtained using Calphad method. Newly measured enthalpy increment data, tie-line data and liquidus data for selected compositions are used as input for the Gibbs energy modeling, along with carefully selected thermochemical and phase diagram data from literature. Further, ab initio generated energy of formation at 0 K for the intermetallic phases and end-members of the sublattice model for the μ phase and the σ phase are also used in the optimization of model parameters of the Gibbs energy functions. Calculated phase diagram and the thermochemical properties show good agreement with the experimental data.
Kumar, A.; Graeves, R. A.
1980-06-01
A user's guide for a computer code 'COLTS' (Coupled Laminar and Turbulent Solutions) is provided which calculates the laminar and turbulent hypersonic flows with radiation and coupled ablation injection past a Jovian entry probe. Time-dependent viscous-shock-layer equations are used to describe the flow field. These equations are solved by an explicit, two-step, time-asymptotic finite-difference method. Eddy viscosity in the turbulent flow is approximated by a two-layer model. In all, 19 chemical species are used to describe the injection of carbon-phenolic ablator in the hydrogen-helium gas mixture. The equilibrium composition of the mixture is determined by a free-energy minimization technique. A detailed frequency dependence of the absorption coefficient for various species is considered to obtain the radiative flux. The code is written for a CDC-CYBER-203 computer and is capable of providing solutions for ablated probe shapes also.
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.)
Boissoles, J.; Boulet, C.; Robert, D.; Green, S.
1987-01-01
Line coupling coefficients resulting from rotational excitation of CO perturbed by He are computed within the infinite order sudden approximation (IOSA) and within the energy corrected sudden approximation (ECSA). The influence of this line coupling on the 1-0 CO-He vibration-rotation band shape is then computed for the case of weakly overlapping lines in the 292-78 K temperature range. The IOS and ECS results differ only at 78 K by a weak amount at high frequencies. Comparison with an additive superposition of Lorentzian lines shows strong modifications in the troughs between the lines. These calculated modifications are in excellent quantitative agreement with recent experimental data for all the temperatures considered. The applicability of previous approaches to CO-He system, based on either the strong collision model or exponential energy gap law, is also discussed.
Hablitz, L M; Molzof, H E; Paul, J R; Johnson, R L; Gamble, K L
2014-11-15
G protein signalling within the central circadian oscillator, the suprachiasmatic nucleus (SCN), is essential for conveying time-of-day information. We sought to determine whether G protein-coupled inwardly rectifying potassium channels (GIRKs) modulate SCN physiology and circadian behaviour. We show that GIRK current and GIRK2 protein expression are greater during the day. Pharmacological inhibition of GIRKs and genetic loss of GIRK2 depolarized the day-time resting membrane potential of SCN neurons compared to controls. Behaviourally, GIRK2 knockout (KO) mice failed to shorten free running period in response to wheel access in constant darkness and entrained more rapidly to a 6 h advance of a 12 h:12 h light-dark (LD) cycle than wild-type (WT) littermate controls. We next examined whether these effects were due to disrupted signalling of neuropeptide Y (NPY), which is known to mediate non-photic phase shifts, attenuate photic phase shifts and activate GIRKs. Indeed, GIRK2 KO SCN slices had significantly fewer silent cells in response to NPY, likely contributing to the absence of NPY-induced phase advances of PER2::LUC rhythms in organotypic SCN cultures from GIRK2 KO mice. Finally, GIRK channel activation is sufficient to cause a non-photic-like phase advance of PER2::LUC rhythms on a Per2(Luc+/-) background. These results suggest that rhythmic regulation of GIRK2 protein and channel function in the SCN contributes to day-time resting membrane potential, providing a mechanism for the fine tuning responses to non-photic and photic stimuli. Further investigation could provide insight into disorders with circadian disruption comorbidities such as epilepsy and addiction, in which GIRK channels have been implicated.
Test problem for thermal-hydraulics and neutronic coupled calculation fore ALFREAD reactor core
Filip, A.; Darie, G.; Saldikov, I. S.; Smirnov, A. D.; Tikhomirov, G. V.
2017-01-01
The beginning of a new era of nuclear reactor requires technological advances and also multiples studies. The European Liquid metal cooled Fast breeder Reactor is one of the designs for the generation IV nuclear reactor, selected by ENEA. A pioneer of its time, ELFR needs a demonstrator in order to prove the feasibility of this project and to acquire more data and experience in operating a LFR. For this reason the ALFRED project was started and it is expected to be under operation by the year 2030. This paper has the objective of analyzing the neutronic and thermohydraulics of the ALFRED core by the means of a coupled scheme. The selected code for neutronic simulation is MCNP and the selected code for thermohydraulics is ANSYS.
Energy Technology Data Exchange (ETDEWEB)
Derenzo, S.E.; Riles, J.K.
1981-10-01
The high density and atomic number of bismuth germanate (Bi/sub 4/Ge/sub 3/O/sub 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.
Dellinger, T. C.; Hnat, J. G.; Marston, C. H.
1979-01-01
A parametric study of the performance of the MHD generator and combustor components of potential early commercial open-cycle MHD/steam power plants is presented. Consideration is given to the effects of air heater system concept, MHD combustor type, coal type, thermal input power, oxygen enrichment of the combustion, subsonic and supersonic generator flow and magnetic field strength on coupled generator and combustor performance. The best performance is found to be attained with a 3000 F, indirectly fired air heater, no oxygen enrichment, Illinois no. 6 coal, a two-stage cyclone combustor with 85% slag rejection, a subsonic generator, and a magnetic field configuration yielding a constant transverse electric field of 4 kV/m. Results indicate that optimum net MHD generator power is generally compressor-power-limited rather than electric-stress-limited, with optimum net power a relatively weak function of operating pressure.
Calzado, Carmen J; Ben Amor, Nadia; Maynau, Daniel
2014-07-14
This paper reports a theoretical analysis of the electronic structure and magnetic properties of a ferromagnetic Cu(II) [3×3] grid. A two-step strategy, combining calculations on the whole grid and on binuclear fragments, has been employed to evaluate all the magnetic interactions in the grid. The calculations confirm an S = 7/2 ground state, which is in accordance with the magnetisation versus field curve and the thermal dependence of the magnetic moment data. Only the first-neighbour coupling terms present non-negligible amplitudes, all of them in agreement with the structure and arrangement of the Cu 3d magnetic orbitals. The results indicate that the dominant interaction in the system is the antiferromagnetic coupling between the ring and the central Cu sites (J3 = J4 ≈ -31 cm(-1)). In the ring two different interactions can be distinguished, J1 = 4.6 cm(-1) and J2 = -0.1 cm(-1), in contrast to the single J model employed in the magnetic data fit. The calculated J values have been used to determine the energy level distribution of the Heisenberg magnetic states. The effective magnetic moment versus temperature plot resulting from this ab initio energy profile is in good agreement with the experimental curve and the fitting obtained with the simplified spin model, despite the differences between these two spin models. This study underlines the role that the theoretical evaluations of the coupling constants can play on the rationalisation of the magnetic properties of these complex polynuclear systems.
Calculation of Permeability Change Due to Coupled Thermal-Hydrological-Mechanical Effects
Energy Technology Data Exchange (ETDEWEB)
S. Blair
2000-06-28
The purpose of this calculation is to provide a bounding estimate of how thermal-hydrological-mechanical (THM) behavior of rock in the region surrounding an emplacement drift in a Monitored Geologic Repository subsurface facility may affect the permeability of fractures in the rock mass forming the region. The bounding estimate will provide essential input to performance assessment analysis of the potential repository system. This calculation also supports the Near Field Environment Process Model Report (NFE PMR) and will contribute to Site Recommendation. The geologic unit being considered as a potential repository horizon at Yucca Mountain, Nevada lies within a fractured, densely welded ash-flow tuff located in the Topopah Spring Tuff member of the Paintbrush Group. Fractures form the primary conduits for fluid flow in the rock mass. Considerable analysis has been performed to characterize the thermal-hydrologic (TH) behavior of this rock unit (e.g., CRWMS M&O 2000a, pp. 83-87), and recently the dual permeability model (DKM) has proved to be an effective tool for predicting TH behavior (CRWMS M&O 2000a). The DKM uses fracture permeability as a primary input parameter, and it is well known that fracture permeability is strongly dependent on fracture deformation (Brown. 1995). Consequently, one major unknown is how deformation during heating and cooling periods may change fracture permeability. Opening of fractures increases their permeability, whereas closing reduces permeability. More importantly, shear displacement on fractures increases their permeability, and fractures undergoing shear are likely to conduct fluids. This calculation provides a bounding estimate of how heating and cooling in the rock surrounding an emplacement drift and the resulting mechanical deformation may affect the fracture permeability of the rock.
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.
Energy Technology Data Exchange (ETDEWEB)
Bessette, Gregory Carl
2004-09-01
Modeling the response of buried reinforced concrete structures subjected to close-in detonations of conventional high explosives poses a challenge for a number of reasons. Foremost, there is the potential for coupled interaction between the blast and structure. Coupling enters the problem whenever the structure deformation affects the stress state in the neighboring soil, which in turn, affects the loading on the structure. Additional challenges for numerical modeling include handling disparate degrees of material deformation encountered in the structure and surrounding soil, modeling the structure details (e.g., modeling the concrete with embedded reinforcement, jointed connections, etc.), providing adequate mesh resolution, and characterizing the soil response under blast loading. There are numerous numerical approaches for modeling this class of problem (e.g., coupled finite element/smooth particle hydrodynamics, arbitrary Lagrange-Eulerian methods, etc.). The focus of this work will be the use of a coupled Euler-Lagrange (CEL) solution approach. In particular, the development and application of a CEL capability within the Zapotec code is described. Zapotec links two production codes, CTH and Pronto3D. CTH, an Eulerian shock physics code, performs the Eulerian portion of the calculation, while Pronto3D, an explicit finite element code, performs the Lagrangian portion. The two codes are run concurrently with the appropriate portions of a problem solved on their respective computational domains. Zapotec handles the coupling between the two domains. The application of the CEL methodology within Zapotec for modeling coupled blast/structure interaction will be investigated by a series of benchmark calculations. These benchmarks rely on data from the Conventional Weapons Effects Backfill (CONWEB) test series. In these tests, a 15.4-lb pipe-encased C-4 charge was detonated in soil at a 5-foot standoff from a buried test structure. The test structure was composed of a
Directory of Open Access Journals (Sweden)
Heqing Zhan
2013-01-01
Full Text Available Myocytes have been regarded as the main objectives in most cardiac modeling studies and attracted a lot of attention. Connective tissue cells, such as fibroblasts (Fbs, also play crucial role in cardiac function. This study proposed an integrated myocyte-Isac-Fb electromechanical model to investigate the effect of Fbs and stretch activated ion channel current (Isac on cardiac electrical excitation conduction and mechanical contraction. At the cellular level, an active Fb model was coupled with a human atrial myocyte electrophysiological model (including Isac and a mechanical model. At the tissue level, electrical excitation conduction was coupled with an elastic mechanical model, in which finite difference method (FDM was used to solve the electrical excitation equations, while finite element method (FEM was used for the mechanics equations. The simulation results showed that Fbs and Isac coupling caused diverse effects on action potential morphology during repolarization, depolarized the resting membrane potential of the human atrial myocyte, slowed down wave propagation, and decreased strains in fibrotic tissue. This preliminary simulation study indicates that Fbs and Isac have important implications for modulating cardiac electromechanical behavior and should be considered in future cardiac modeling studies.
Malček, Michal; Bučinský, Lukáš; Valko, Marián; Biskupič, Stanislav
2015-09-01
The presented paper is focused on the calculation of hyperfine coupling constants (HFCC) of Cu (2+) ion in water environment. To simulate the conditions of the electron paramagnetic resonance (EPR) experiment in aqueous phase, molecular dynamics using the density functional theory (DFT) was employed. In total three different functionals (BLYP, B3LYP, M06) were employed for studying their suitability in describing coordination of Cu (2+) by water molecules. The system of our interest was composed of one Cu (2+) cation surrounded by a selected number (between thirty and fifty) of water molecules. Besides the non-relativistic HFCCs (Fermi contact terms) of Cu (2+) also the four-component relativistic HFCC calculations are presented. The importance of the proper evaluation of HFCCs, the inclusion of spin-orbit term, for Cu (2+) containing systems (Neese, J. Chem. Phys. 118, 3939 2003; Almeida et al., Chem. Phys. 332, 176 2007) is confirmed at the relativistic four-component level of theory.
Pillió, Zoltán; Tajti, Attila; Szalay, Péter G
2012-09-11
A new algorithm is presented for the calculation of the ladder-type term of the coupled cluster singles and doubles (CCSD) equations using two-electron integrals in atomic orbital (AO) basis. The method is based on an orbital grouping scheme, which results in an optimal partitioning of the AO integral matrix into sparse and dense blocks allowing efficient matrix multiplication. Carefully chosen numerical tests have been performed to analyze the performance of all aspects of the new algorithm. It is shown that the suggested scheme allows an efficient utilization of modern highly parallel architectures and devices in CCSD calculations. Details of the implementation in the development version of CFOUR quantum chemical program package are also presented.
Felker, Peter M.; Bačić, Zlatko
2016-05-01
We report rigorous quantum calculations of the translation-rotation (TR) eigenstates of para- and ortho-H2O@C60. They provide a comprehensive description of the dynamical behavior of H2O inside the fullerene having icosahedral (Ih) symmetry. The TR eigenstates are assigned in terms of the irreducible representations of the proper symmetry group of H2O@C60, as well as the appropriate translational and rotational quantum numbers. The coupling between the orbital and the rotational angular momenta of the caged H2O gives rise to the total angular momentum λ, which additionally labels each TR level. The calculated TR levels allow tentative assignments of a number of transitions in the recent experimental INS spectra of H2O@C60 that have not been assigned previously.
Savukov, I.; Safronova, U. I.; Safronova, M. S.
2015-11-01
Excitation energies, term designations, g factors, transition rates, and lifetimes of U2 + are determined using a relativistic configuration interaction (CI) + linearized-coupled-cluster (LCC) approach. The CI-LCC energies are compared with CI + many-body-perturbation-theory (MBPT) and available experimental energies. Close agreement has been found with experiment, within hundreds of cm-1. In addition, lifetimes of higher levels have been calculated for comparison with three experimentally measured lifetimes, and close agreement has been found within the experimental error. CI-LCC calculations constitute a benchmark test of the CI + all-order method in complex relativistic systems such as actinides and their ions with many valence electrons. The theory yields many energy levels, g factors, transition rates, and lifetimes of U2 + that are not available from experiment. The theory can be applied to other multivalence atoms and ions, which would be of interest to many applications.
Coupled DEM-CFD Investigation of Granular Transport in a Fluid Channel
Zhao, T.; Dai, F.; Xu, N. W.
2015-09-01
This paper presents three dimensional numerical investigations of granular transport in fluids, analysed by the Discrete Element Method (DEM) coupled with Computational Fluid Mechanics (CFD). By employing this model, the relevance of flow velocity and granular depositional morphology has been clarified. The larger the flow velocity is, the further distance the grains can be transported to. In this process, the segregation of solid grains has been clearly identified. This research reveals that coarse grains normally accumulate near the grain source region, while the fine grains can be transported to the flow front. Regardless of the different flow velocities used in these simulations, the intensity of grains segregation remains almost unchanged. The results obtained from the DEM-CFD coupled simulations can reasonably explain the grain transport process occurred in natural environments, such as river scouring, evolution of river/ocean floor, deserts and submarine landslides.
A new, coupled transport-diffusion method for radiative transfer calculations
Energy Technology Data Exchange (ETDEWEB)
Wollaber, A. B.; Warsa, J. S. [Los Alamos National Laboratory, MS D409, P.O. Box 1663, Los Alamos NM, 87545 (United States)
2013-07-01
We derive and present a new frequency- and angle-integrated low-order system of equations designed to enhance the accuracy of a coupled, high-order (transport) solution of the thermal radiative transfer equations. In particular, our new low-order system is designed to use intensity-weighted opacities and anisotropic diffusion coefficients generated by a solution of the Implicit Monte Carlo (IMC) equations in order to predict the spatial dependence of the material temperature and radiation energies in the ensuing time cycle. The predicted temperature solution can then be exploited to generate appropriately time-centered opacities, specific heats, and Planck emission spectra for the upcoming IMC solution. Additionally, the relatively inexpensive solution of the low-order system can be iteratively solved to recommend an adaptive time step size before the IMC solution is computed. A test implementation has been implemented using existing software available from the Jayenne and Capsaicin projects at Los Alamos National Laboratory. We present initial results from a new driver code that has integrated these stochastic and deterministic software packages. (authors)
Coupled calculation of the airflow interaction with elastic rod of square cross section
Pogudalina, S. V.; Fedorova, N. N.; Valger, S. A.
2016-10-01
The paper presents the results of numerical modeling of vibration of an elastic rod mounted normal to external flow and fixed rigidly to a substrate. The simulation is performed with ANSYS software using the technology of bidirectional coupling (2FSI). The hydrodynamic, conjugate and modal analysis have been performed. The structure of the air flow in the vicinity of the model was analyzed. The oscillations of the elastic model were revealed and the stress - strain state was obtained. The natural frequencies of the rod and corresponding vibration shapes are found. To prevent undesired vibrations of elastic structures which can lead to their destruction, the interaction of structures with external air flow must the considered. Related physical processes in which movement of the air has an impact on the behavior of deformable objects (Fluid Structure Interaction, FSI) are a key element in many engineering problems of aviation and civil engineering. Aeroelasticity phenomenon must be considered when creating modern aircraft, designing high-rise and extended buildings.
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.
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.
Numerical Calculation of Beam Coupling Impedances in the Frequency Domain using FIT
Niedermayer, U
2012-01-01
The transverse impedance of kicker magnets is considered to be one of the main beam instability sources in the projected SIS-100 at FAIR and also in the SPS at CERN. The longitudinal impedance can contribute to the heat load, which is especially a concern in the cold sections of SIS-100 and LHC. In the high frequency range, commercially available time domain codes like CST Particle Studio serve to calculate the impedance but they are inapplicable at medium and low frequencies which become more important for larger size synchrotrons. We present the ongoing work of developing a Finite Integration Technique (FIT) solver in frequency domain which is based on the Parallel and Extensible Toolkit for Scientific computing (PETSc) framework in C++. Proper beam adapted boundary conditions are important to validate the concept. The code is applied to an inductive insert used to compensate the longitudinal space charge impedance in low energy machines. Another application focuses on the impedance contribution of a ferrit...
Coupling hydrodynamics and radiation calculations for star-jet interactions in AGN
de la Cita, Víctor M; Paredes-Fortuny, Xavier; Khangulyan, Dmitry; Perucho, Manel
2016-01-01
Stars and their winds can contribute to the non-thermal (NT) emission in extragalactic jets. Given the complexity of jet-star interactions, the properties of the resulting emission are strongly linked to those of the emitting flows. We simulate the interaction between a stellar wind and a relativistic extragalactic jet and use the hydrodynamic results to compute the NT emission under different conditions. We perform relativistic axisymmetric hydrodynamical simulations of a relativistic jet interacting with a supersonic, non-relativistic stellar wind. We compute the corresponding streamlines out of the simulation results, and calculate the injection, evolution, and emission of NT particles accelerated in the jet shock, focusing on electrons or $e^\\pm$-pairs. Several cases are explored, considering different jet-star interaction locations, magnetic fields and observer lines of sight. The jet luminosity and star properties are fixed, but the results are easily scalable under changes of these parameters. Individu...
Wazzan, Nuha A; Richardson, Patricia R; Jones, Anita C
2010-07-30
In a combined experimental and computational study of a group of para-substituted azobenzenes, the effects of substituents and solvent on the kinetics of thermal cis-to-trans isomerisation have been examined and the success of DFT calculations in predicting kinetic parameters assessed. Mono-substituted species are predicted to isomerise by inversion in both non-polar and polar solvent, whereas for push-pull azobenzenes the mechanism is predicted to change from inversion to rotation on going from non-polar to polar solvent. Computed free energies of activation qualitatively reproduce experimental trends but do not quantitatively predict the kinetics of cis-trans isomerisation. The polarisable continuum model of solvation fails to predict the experimentally observed influence of solvent on the entropy of activation.
Long-range correlation energy calculated from coupled atomic response functions
Ambrosetti, Alberto; DiStasio, Robert A; Tkatchenko, Alexandre
2013-01-01
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and organic/inorganic interfaces. Even small errors in the correlation energy can have a large impact on the description of chemical and physical properties in the systems of interest. In this context, the development of efficient approaches for the accurate calculation of the long-range correlation energy (and hence dispersion) is the main challenge. In the last years a number of methods have been developed to augment density functional approximations via dispersion energy corrections, but most of these approaches ignore the intrinsic many-body nature of correlation effects, leading to inconsistent and sometimes even qualitatively incorrect predictions. Here we build upon the recent many-body dispersion (MBD) framework, which is intimately linked to the random-phase approximation for the co...
Position-dependent coupling between a channel waveguide and a distorted microsphere resonator
Senthil Murugan, Ganapathy; Panitchob, Yuwapat; Tull, Elizabeth J.; Bartlett, Philip N.; Hewak, Daniel W.; Zervas, Michalis N.; Wilkinson, James S.
2010-03-01
Glass microsphere resonators have the potential to add significant functionality to planar lightwave circuits when coupled to waveguides where they can provide wavelength filtering, delay and low-power switching, and laser functions. Design of such photonic circuits requires precise coupling between spheres and waveguides to allow control of Q-factor and hence of stored energy and resonator bandwidth. In this paper an erbium-doped silicate glass microsphere is coupled to an ion-exchanged glass waveguide, and excitation spectra for the sphere whispering-gallery modes are determined as a function of spatial separation. Modal assignment allows extraction of the physical parameters of the microsphere and the dependence of Q-factor with separation is compared with theory. All practical microspheres exhibit a small degree of ellipticity and the effects of this upon whispering-gallery mode excitation and wavelength splitting are explored. It has been shown that appropriate displacement and orientation of slightly deformed microspheres with respect to the waveguide can be used to control the effective Q-factor and optimize the spectral shape of the optical devices. This can result in either single high-Q peaks or substantially broadened and spectrally flattened resonances.
Gabdulkhakov, Azat; Guskov, Albert; Broser, Matthias; Kern, Jan; Müh, Frank; Saenger, Wolfram; Zouni, Athina
2009-01-01
Using the 2.9 A resolution structure of the membrane-intrinsic protein-cofactor complex photosystem II (PSII) from the cyanobacterium Thermosynechococcus elongatus, we calculated and characterized nine possible substrate/product channels leading to/away from the Mn(4)Ca cluster, where water is oxidi
Close-coupling calculations of fine-structure excitation of Ne II due to H and electron collisions
Stancil, Phillip C.; Cumbee, Renata; Wang, Qianxia; Loch, Stuart; Pindzola, Michael; Schultz, David R.; Buenker, Robert; McLaughlin, Brendan; Ballance, Connor
2016-06-01
Fine-structure transitions within the ground term of ions and neutral atoms dominate the cooling in a variety of molecular regions and also provide important density and temperature diagnostics. While fine-structure rates due to electron collisions have been studied for many systems, data are generally sparse for elements larger than oxygen, at low temperatures, and for collisions due to heavy particles. We provide rate coefficients for H collisions for the first time. The calculations were performed using the quantum molecular-orbital close-coupling approach and the elastic approximation. The heavy-particle collisions use new potential energies for the lowest-lying NeH+ states computed with the MRDCI method. The focus of the electron-impact calculations is to provide fine-structure excitation rate coefficients down to 10 K. We compare with previous calculations at higher temperatures (Griffin et al. 2001), and use a range of calculations to provide an estimate of the uncertainty on our recommended rate coefficients. A brief discussion of astrophysical applications is also provided.Griffin, D.C., et al., 2001, J. Phys. B, 34, 4401This work partially supported by NASA grant No. NNX15AE47G.
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...
Ichino, Takatoshi; Cheng, Lan; Stanton, John F.
2016-06-01
The innovative application of the ion-trap technique by Wester and coworkers has yielded definitive experimental values of photodetachment cross sections for the atomic oxygen radical anion (Obullet -) [Hlavenka et al., J. Chem. Phys. 130, 061105 (2009)]. In the present study, equation-of-motion coupled-cluster (EOM-CC) calculations have been performed to derive theoretical values of photodetachment cross sections for the negative ions of atoms in the first two periods of the periodic table as well as of those which belong to the alkali metal and halogen groups. Two methods have been employed to derive the cross sections. One involves the Dyson orbitals obtained from EOM-CC calculations and plane wave functions for the detached electron in the transition dipole moment integrals. The other method utilizes the moment theory following EOM-CC calculations of transition dipole moments for a large number of pseudo-states. The cross sections so evaluated for Obullet - match the experimental values very well. Generally good agreement has been found between the theoretical and experimental values of the cross sections for the atoms in the first two periods, while the present calculations cast some doubt on reported experimental values for some atoms beyond the second period. Substantial relativistic effects on the cross section have been observed for heavy elements in the alkali metal and halogen groups.
Oyeyemi, Victor B; Keith, John A; Carter, Emily A
2014-09-04
Accurate bond dissociation energies (BDEs) are important for characterizing combustion chemistry, particularly the initial stages of pyrolysis. Here we contribute to evaluating the thermochemistry of biodiesel methyl ester molecules using ab initio BDEs derived from a multireference averaged coupled-pair functional (MRACPF2)-based scheme. Having previously validated this approach for hydrocarbons and a variety of oxygenates, herein we provide further validation for bonds within carboxylic acids and methyl esters, finding our scheme predicts BDEs within chemical accuracy (i.e., within 1 kcal/mol) for these molecules. Insights into BDE trends with ester size are then analyzed for methyl formate through methyl crotonate. We find that the carbonyl group in the ester moiety has only a local effect on BDEs. C═C double bonds in ester alkyl chains are found to increase the strengths of bonds adjacent to the double bond. An important exception are bonds beta to C═C or C═O bonds, which produce allylic-like radicals upon dissociation. The observed trends arise from different degrees of geometric relaxation and resonance stabilization in the radicals produced. We also compute BDEs in various small alkanes and alkenes as models for the long hydrocarbon chain of actual biodiesel methyl esters. We again show that allylic bonds in the alkenes are much weaker than those in the small methyl esters, indicating that hydrogen abstractions are more likely at the allylic site and even more likely at bis-allylic sites of alkyl chains due to more electrons involved in π-resonance in the latter. Lastly, we use the BDEs in small surrogates to estimate heretofore unknown BDEs in large methyl esters of biodiesel fuels.
Energy Technology Data Exchange (ETDEWEB)
Qiu, Yuefeng, E-mail: yuefeng.qiu@kit.edu [Association KIT-Euratom, Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Karlsruhe (Germany); Lu, Peng [Association KIT-Euratom, Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Karlsruhe (Germany); School of Nuclear Science and Technology, University of Science and Technology of China, Hefei, Anhui 230026 (China); Fischer, Ulrich; Pereslavtsev, Pavel; Kecskes, Szabolcs [Association KIT-Euratom, Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Karlsruhe (Germany)
2014-10-15
Highlights: • A data translation scheme has been developed for coupling Monte Carlo neutronics and CFD simulations. • It contains a generic data translation kernel, and interfaces for the MCNP, CFX and Fluent code. • A blanket test case model was investigated for validation and verification purposes. • Results of the so-called Inversion Check are very close to MCNP calculated results. - Abstract: The design of fusion device components is achieved through iterative coupled neutronics and thermal hydraulics analyses. A translation scheme has been developed for transferring the nuclear heating data from Monte Carlo (MC) neutronic calculations to CFD simulations. It contains a generic data translation kernel which supports the high-fidelity data mapping of MC meshes on CFD meshes, and provides interfaces for processing the nuclear response data on the meshes for CFD codes. This translation scheme has been implemented in the open-source pre- and post-processing platform SALOME to extend its capabilities on data manipulations and visualizations. For verification purposes, a blanket test case based on the Helium Cooled Pebble Bed Test Blanket Module was investigated. The processing of the heating distribution data was validated through a so-called Inversion Check comparing the inverted heating field with the original MC tally distribution. The results of the verification have been discussed in detail, and the reliability of the data translation scheme is concluded.
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.
Matsumoto, T; Ogata, K; Iseri, Y; Kamimura, M; Chiba, S; Yahiro, M
2004-01-01
We propose a fully quantum-mechanical method of treating four-body nuclear breakup processes in scattering of a projectile consisting of three constituents, by extending the continuum-discretized coupled-channels method. The three-body continuum states of the projectile are discretized by diagonalizing the internal Hamiltonian of the projectile with the Gaussian basis functions. For $^6$He+$^{12}$C scattering at 18 and 229.8 MeV, the validity of the method is tested by convergence of the elastic and breakup cross sections with respect to increasing the number of the basis functions. Effects of the four-body breakup and the Borromean structure of $^6$He on the elastic and total reaction cross sections are discussed.
MIMO channel capacity versus mutual coupling in multi antenna element system
DEFF Research Database (Denmark)
Thaysen, Jesper; Jakobsen, Kaj Bjarne
2004-01-01
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......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...
Vaccaro, S. R.
2016-11-01
The Na+ current in nerve and muscle membranes may be described in terms of the activation variable m (t ) and the inactivation variable h (t ) , which are dependent on the transitions of S4 sensors of each of the Na+ channel domains DI to DIV. The time-dependence of the Na+ current and the rate equations satisfied by m (t ) and h (t ) may be derived from the solution to a master equation that describes the coupling between two or three activation sensors regulating the Na+ channel conductance and a two-stage inactivation process. If the inactivation rate from the closed or open states increases as the S4 sensors activate, a more general form of the Hodgkin-Huxley expression for the open-state probability may be derived where m (t ) is dependent on both activation and inactivation processes. The voltage dependence of the rate functions for inactivation and recovery from inactivation are consistent with the empirically determined expressions and exhibit saturation for both depolarized and hyperpolarized clamp potentials.
Zhong, Zhixiong; Li, Gongke; Luo, Zhibin; Zhu, Binghui
2012-02-17
A new multi-channel purge and trap system coupled with ion chromatography for the determination of six alkylamines in cosmetics was developed. The proposed method, based on purge and trap of the volatile alkylamines, involved in a miniaturization and multi-channel integration of classical steam distillation and a simple approach for routine labs. The procedure was rapidly achieved within 10 min and the matrix interferences could be effectively eliminated. Sample pretreatment frequency was higher than 40 h(-1). The linear ranges were 0.1-15 mg L(-1) and the detection limits varied from 0.023 to 0.038 mg L(-1). This method was successfully utilized to determine the amounts of alkylamines in cosmetics with recoveries ranging from 80.3 to 105.5% and the relative standard deviations (RSDs) ranging from 0.78 to 7.5%. It was proved to be accurate, time-saving, and suitable for the determination of large numbers of cosmetics in a short time.
Vaccaro, S R
2016-11-01
The Na^{+} current in nerve and muscle membranes may be described in terms of the activation variable m(t) and the inactivation variable h(t), which are dependent on the transitions of S4 sensors of each of the Na^{+} channel domains DI to DIV. The time-dependence of the Na^{+} current and the rate equations satisfied by m(t) and h(t) may be derived from the solution to a master equation that describes the coupling between two or three activation sensors regulating the Na^{+} channel conductance and a two-stage inactivation process. If the inactivation rate from the closed or open states increases as the S4 sensors activate, a more general form of the Hodgkin-Huxley expression for the open-state probability may be derived where m(t) is dependent on both activation and inactivation processes. The voltage dependence of the rate functions for inactivation and recovery from inactivation are consistent with the empirically determined expressions and exhibit saturation for both depolarized and hyperpolarized clamp potentials.
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.
Scattering Behavior of Waveguide Channels of a New Coupled Integrable Dispersionless System
Institute of Scientific and Technical Information of China (English)
Abbagari Souleymanou; Victor K.Kuetche; Thomas B.Bouetou; Timoleon C.Kofane
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.%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.
Feijoo, A; Ramos, A
2015-01-01
The meson-baryon interaction in s-wave in the strangeness S=-1 sector has been studied, employing a chiral SU(3) Lagrangian up to next-to-leading order (NLO) and implementing unitarization in coupled channels. The parameters of the Lagrangian have been fitted to a large set of experimental data in different two-body channels, paying special attention to the $\\bar{K} N \\rightarrow K \\Xi$ reaction, which is particularly sensitive to the NLO terms. With the aim of improving the model in the $K\\Xi$ production channels, effects of the high spin hyperon resonances $\\Sigma(2030)$ and $\\Sigma(2250)$ have been taken into account phenomenologically.
Directory of Open Access Journals (Sweden)
Florian Gackière
2013-07-01
It is strongly suspected that potassium (K+ channels are involved in various aspects of prostate cancer development, such as cell growth. However, the molecular nature of those K+ channels implicated in prostate cancer cell proliferation and the mechanisms through which they control proliferation are still unknown. This study uses pharmacological, biophysical and molecular approaches to show that the main voltage-dependent K+ current in prostate cancer LNCaP cells is carried by large-conductance BK channels. Indeed, most of the voltage-dependent current was inhibited by inhibitors of BK channels (paxillin and iberiotoxin and by siRNA targeting BK channels. In addition, we reveal that BK channels constitute the main K+ channel family involved in setting the resting membrane potential in LNCaP cells at around −40 mV. This consequently promotes a constitutive calcium entry through T-type Cav3.2 calcium channels. We demonstrate, using single-channel recording, confocal imaging and co-immunoprecipitation approaches, that both channels form macromolecular complexes. Finally, using flow cytometry cell cycle measurements, cell survival assays and Ki67 immunofluorescent staining, we show that both BK and Cav3.2 channels participate in the proliferation of prostate cancer cells.
An OpenCL-based Monte Carlo dose calculation engine (oclMC) for coupled photon-electron transport
Tian, Zhen; Folkerts, Michael; Qin, Nan; Jiang, Steve B; Jia, Xun
2015-01-01
Monte Carlo (MC) method has been recognized the most accurate dose calculation method for radiotherapy. However, its extremely long computation time impedes clinical applications. Recently, a lot of efforts have been made to realize fast MC dose calculation on GPUs. Nonetheless, most of the GPU-based MC dose engines were developed in NVidia CUDA environment. This limits the code portability to other platforms, hindering the introduction of GPU-based MC simulations to clinical practice. The objective of this paper is to develop a fast cross-platform MC dose engine oclMC using OpenCL environment for external beam photon and electron radiotherapy in MeV energy range. Coupled photon-electron MC simulation was implemented with analogue simulations for photon transports and a Class II condensed history scheme for electron transports. To test the accuracy and efficiency of our dose engine oclMC, we compared dose calculation results of oclMC and gDPM, our previously developed GPU-based MC code, for a 15 MeV electron ...
Angeli, Celestino; Calzado, Carmen J
2012-07-21
The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes has shown to give poor results if applied on a minimal active space complete active space self-consistent field (CASSCF) wavefunction. In this work, we identify the origin of this problem in the starting CASSCF orbitals, which are exceedingly localized on the metal atoms. Focusing on the case of antiferromagnetic systems, it is shown that the form of the active orbitals has a dramatic effect on the relative description of the neutral and ionic structures. Finally, a simple and computational inexpensive strategy is proposed for the calculation of a set of magnetic orbitals describing in a more balanced way the neutral and ionic structures. The use of these orbitals, instead the CASSCF ones, in minimal active space MRPT2 calculations leads to a marked improvement of the J values, which become in reasonable agreement with those obtained with the expensive high level difference dedicated configuration interaction approach and with the experimental values.
Shi, Qiang; Geva, Eitan
2003-12-01
The Nakajima-Zwanzig generalized quantum master equation provides a general, and formally exact, prescription for simulating the reduced dynamics of a quantum system coupled to a quantum bath. In this equation, the memory kernel accounts for the influence of the bath on the system's dynamics. The standard approach is based on using a perturbative treatment of the system-bath coupling for calculating this kernel, and is therefore restricted to systems weakly coupled to the bath. In this paper, we propose a new approach for calculating the memory kernel for an arbitrary system-bath coupling. The memory kernel is obtained by solving a set of two coupled integral equations that relate it to a new type of two-time system-dependent bath correlation functions. The feasibility of the method is demonstrated in the case of an asymetrical two-level system linearly coupled to a harmonic bath.
Bruhn, Torsten; Witterauf, Franziska; Götz, Daniel C G; Grimmer, Carina T; Würtemberger, Max; Radius, Udo; Bringmann, Gerhard
2014-04-01
β,β'-Bisporphyrins are intrinsically chiral porphyrin dimers with fascinating properties. The configurational stability at their axes can be directed by variation of the central metal atoms. Herein, we present a regioselective functionalization of the monomeric 2-amino-tetraphenyl-porphyrin as a versatile substrate for dimerization by oxidative coupling. By simple variation of the reaction conditions (solvent and oxidant), the oxidation selectively gave either the axially chiral C,C-coupled diaminobisporphyrin in high yields or, under Ullmann conditions, the twofold N,C-linked achiral dimer, also in good yields. A generalized mechanism for the coupling reaction is proposed based on DFT calculations. The axially chiral β,β'-coupled porphyrin dimers were isolated as racemic mixtures, but can be resolved by HPLC on a chiral phase. TDDFT and coupled-cluster calculations were used to explain the spectroscopic properties of the aminoporphyrins and their dimers and to elucidate the absolute configurations of the C,C-coupled bisporphyrins.
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.
Huang, Genghua; Shu, Rong; Hou, Libing; Li, Ming
2014-06-01
Photon counting lidar has an ultra-high sensitivity which can be hundreds even thousands of times higher than the linear detection lidar. It can significantly increase the system's capability of detection rang and imaging density, saving size and power consumings in airborne or space-borne applications. Based on Geiger-mode Si avalanche photodiodes (Si-APD), a prototype photon counting lidar which used 8 APDs coupled with a 1×8-pixel fiber array has been made in June, 2011. The experiments with static objects showed that the photon counting lidar could operate in strong solar background with 0.04 receiving photoelectrons on average. Limited by less counting times in moving platforms, the probability of detection and the 3D imaging density would be lower than that in static platforms. In this paper, a latest fiber array coupled multi-channel photon counting, 3D imaging, airborne lidar system is introduced. The correlation range receiver algorithm of photon counting 3D imaging is improved for airborne signal photon events extraction and noise filter. The 3D imaging experiments in the helicopter shows that the false alarm rate is less than 6×10-7, and the correct rate is better than 99.9% with 4 received photoelectrons and 0.7MHz system noise on average.
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.
Source-Coupled, N-Channel, JFET-Based Digital Logic Gate Structure Using Resistive Level Shifters
Krasowski, Michael J.
2011-01-01
A circuit topography is used to create usable, digital logic gates using N (negatively doped) channel junction field effect transistors (JFETs), load resistors, level shifting resistors, and supply rails whose values are based on the DC parametric distributions of these JFETs. This method has direct application to the current state-of-the-art in high-temperature (300 to 500 C and higher) silicon carbide (SiC) device production, and defines an adaptation to the logic gate described in U.S. Patent 7,688,117 in that, by removing the level shifter from the output of the gate structure described in the patent (and applying it to the input of the same gate), a source-coupled gate topography is created. This structure allows for the construction AND/OR (sum of products) arrays that use far fewer transistors and resistors than the same array as constructed from the gates described in the aforementioned patent. This plays a central role when large multiplexer constructs are necessary; for example, as in the construction of memory. This innovation moves the resistive level shifter from the output of the basic gate structure to the front as if the input is now configured as what would be the output of the preceding gate, wherein the output is the two level shifting resistors. The output of this innovation can now be realized as the lone follower transistor with its source node as the gate output. Additionally, one may leave intact the resistive level shifter on the new gate topography. A source-coupled to direct-coupled logic translator will be the result.
Decher, Niels; Chen, Jun; Sanguinetti, Michael C
2004-04-02
Hyperpolarization-activated, cyclic nucleotide-gated (HCN) channels have a transmembrane topology that is highly similar to voltage-gated K(+) channels, yet HCN channels open in response to membrane hyperpolarization instead of depolarization. The structural basis for the "inverted" voltage dependence of HCN gating and how voltage sensing by the S1-S4 domains is coupled to the opening of the intracellular gate formed by the S6 domain are unknown. Coupling could arise from interaction between specific residues or entire transmembrane domains. We previously reported that the mutation of specific residues in the S4-S5 linker of HCN2 (i.e. Tyr-331 and Arg-339) prevented normal channel closure presumably by disruption of a crucial interaction with the activation gate. Here we hypothesized that the C-linker, a carboxyl terminus segment that connects S6 to the cyclic nucleotide binding domain, interacts with specific residues of the S4-S5 linker to mediate coupling. The recently solved structure of the C-linker of HCN2 indicates that an alpha-helix (the A'-helix) is located near the end of each S6 domain, the presumed location of the activation gate. Ala-scanning mutagenesis of the end of S6 and the A'-helix identified five residues that were important for normal gating as mutations disrupted channel closure. However, partial deletion of the C-linker indicated that the presence of only two of these residues was required for normal coupling. Further mutation analyses suggested that a specific electrostatic interaction between Arg-339 of the S4-S5 linker and Asp-443 of the C-linker stabilizes the closed state and thus participates in the coupling of voltage sensing and activation gating in HCN channels.
Chu, Tian-Shu; Han, Ke-Li; Hankel, Marlies; Balint-Kurti, Gabriel G
2007-06-01
The quantum wavepacket parallel computational code DIFFREALWAVE is used to calculate state-to-state integral and differential cross sections for the title reaction on the BKMP2 surface in the total energy range of 0.4-1.2 eV with D2 initially in its ground vibrational-rotational state. The role of Coriolis couplings in the state-to-state quantum calculations is examined in detail. Comparison of the results from calculations including the full Coriolis coupling and those using the centrifugal sudden approximation demonstrates that both the energy dependence and the angular dependence of the calculated cross sections are extremely sensitive to the Coriolis coupling, thus emphasizing the importance of including it correctly in an accurate state-to-state calculation.
Matanović, Ivana; Belof, Jonathan L; Space, Brian; Sillar, Kaido; Sauer, Joachim; Eckert, Juergen; Bačić, Zlatko
2012-07-07
We report rigorous quantum five-dimensional (5D) calculations of the coupled translation-rotation (T-R) eigenstates of a H(2) molecule adsorbed in metal organic framework-5 (MOF-5), a prototypical nanoporous material, which was treated as rigid. The anisotropic interactions between H(2) and MOF-5 were represented by the analytical 5D intermolecular potential energy surface (PES) used previously in the simulations of the thermodynamics of hydrogen sorption in this system [Belof et al., J. Phys. Chem. C 113, 9316 (2009)]. The global and local minima on this 5D PES correspond to all of the known binding sites of H(2) in MOF-5, three of which, α-, β-, and γ-sites are located on the inorganic cluster node of the framework, while two of them, the δ- and ε-sites, are on the phenylene link. In addition, 2D rotational PESs were calculated ab initio for each of these binding sites, keeping the center of mass of H(2) fixed at the respective equilibrium geometries; purely rotational energy levels of H(2) on these 2D PESs were computed by means of quantum 2D calculations. On the 5D PES, the three adjacent γ-sites lie just 1.1 meV above the minimum-energy α-site, and are separated from it by a very low barrier. These features allow extensive wave function delocalization of even the lowest translationally excited T-R eigenstates over the α- and γ-sites, presenting significant challenges for both the quantum bound-state calculations and the analysis of the results. Detailed comparison is made with the available experimental data.
DEFF Research Database (Denmark)
Thomsen, Bo; Hansen, Mikkel Bo; Seidler, Peter
2012-01-01
We report the theory and implementation of vibrational coupled cluster (VCC) damped response functions. From the imaginary part of the damped VCC response function the absorption as function of frequency can be obtained, requiring formally the solution of the now complex VCC response equations....... The absorption spectrum can in this formulation be seen as a matrix function of the characteristic VCC Jacobian response matrix. The asymmetric matrix version of the Lanczos method is used to generate a tridiagonal representation of the VCC response Jacobian. Solving the complex response equations...... in the relevant Lanczos space provides a method for calculating the VCC damped response functions and thereby subsequently the absorption spectra. The convergence behaviour of the algorithm is discussed theoretically and tested for different levels of completeness of the VCC expansion. Comparison is made...
Full-Eulerian fluid-structure coupling simulation of hyperelastic channel flow
Nagano, Naohiro; Sugiyama, Kazuyasu; Takeuchi, Shintaro; Satoshi, II; Takagi, Shu; Matsumoto, Yoichiro
2010-11-01
A full-Eulerian simulation for coupling a Newtonian fluid and hyperelastic material is conducted. The system involves an interaction problem between the fluid and hyperelastic walls and is driven by pressure difference, mimicking a blood flow in a blood vessel. A single set of the governing equations for the fluid and solid is employed, and a volume-of-fluid idea is employed to describe a multi-component geometry. The solid stress is defined in Eulerian frame by using a left Cauchy-Green deformation tensor, and the temporal change in the solid deformation is described by updating the tensor. The method employs a uniform fixed grid system for both fluid and solid and it does not require any mesh generation or reconstruction, aiming at facilitating the practical bio-mechanical fluid-structure analysis based on a medical image. The validity of the simulation results is established through comparison with a theoretical prediction. As an application of the present method, pulsating flows are simulated to demonstrate a nonlinear behavior of the flow rate on the pulsating amplitude, and an effect of employing an anisotropic hyperelastic material is discussed.
Isospin breaking, Coupled-channel effects and Diagnosis of X(3872)
Li, Ning
2012-01-01
We re-investigate the possibility of X(3872) as a $D\\bar{D}^*$ molecule with $J^{PC}=1^{++}$ within the framework of both the one-pion-exchange (OPE) model and the one-boson-exchange (OBE) model. After careful treatment of the S-D wave mixing, the mass difference between the neutral and charged $D(D^*)$ mesons and the coupling of the $D(D^*)$ pair to $D^*\\bar{D}^*$, a loosely bound molecular state X(3872) emerges quite naturally with large isospin violation in its flavor wave function. For example, the isovector component is 26.24% if the binding energy is 0.30 MeV, where the isospin breaking effect is amplified by the tiny binding energy. After taking into account the phase space difference and assuming the $3\\pi$ and $2\\pi$ come from a virtual omega and rho meson respectively, we obtain the ratio of these two hidden-charm decay modes: $\\mathcal{B}(X(3872)\\rightarrow \\pi^+\\pi^-\\pi^0 J/\\psi)/\\mathcal{B}(X(3872)\\rightarrow \\pi^+\\pi^- J/\\psi)=0.42$ for the binding energy being 0.3 MeV, which is consistent with ...
Cadars, Sylvian; Brouwer, Darren H; Chmelka, Bradley F
2009-03-21
Subtle structural details of siliceous zeolites are probed by using two-bond scalar (J) coupling constants to characterize covalently bonded 29Si-O-29Si site pairs and local framework order. Solid-state two-dimensional (2D) 29Si{29Si} NMR measurements and first-principles calculations of 2J(29Si-O-29Si) couplings shed insights on both the local structures of siliceous zeolites Sigma-2 and ZSM-12, as well as the sensitivity of J couplings for detailed characterization analyses. DFT calculations on a model linear silicate dimer show that 2J(Si-O-Si) couplings have complicated multiple angular dependencies that make semi-empirical treatments impractical, but which are amenable to cluster approaches for accurate J-coupling calculations in zeolites. DFT calculations of 2J(29Si-O-29Si) couplings of the siliceous zeolite Sigma-2, whose framework structure is known to high accuracy from single-crystal X-ray diffraction studies, yield excellent agreement between calculated and experimentally measured 2J(Si-O-Si) couplings. For the siliceous zeolite ZSM-12, calculated 2J(29Si-O-29Si) couplings based on less-certain powder X-ray diffraction analyses deviate significantly from experimental values, while a refined structure based on 29Si chemical-shift-tensor analyses shows substantially improved agreement. 29Si J-coupling interactions can be used as sensitive probes of local structures of zeolitic frameworks and offer new opportunities for refining and solving complicated structures, in combination with complementary scattering, modeling, and other nuclear spin interactions.
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.
Channel capacities of an exactly solvable spin-star system
Arshed, Nigum; Toor, A. H.; Lidar, Daniel A.
2010-06-01
We calculate the entanglement-assisted and -unassisted channel capacities of an exactly solvable spin star system, which models the quantum dephasing channel. The capacities for this non-Markovian model exhibit a strong dependence on the coupling strengths of the bath spins with the system, the bath temperature, and the number of bath spins. For equal couplings and bath frequencies, the channel becomes periodically noiseless.
Channel Capacities of an Exactly Solvable Spin-Star System
Arshed, N; Lidar, D A
2010-01-01
We calculate the entanglement-assisted and unassisted channel capacities of an exactly solvable spin star system, which models the quantum dephasing channel. The capacities for this non-Markovian model exhibit a strong dependence on the coupling strengths of the bath spins with the system, the bath temperature, and the number of bath spins. For equal couplings and bath frequencies, the channel becomes periodically noiseless.
Energy Technology Data Exchange (ETDEWEB)
de Swiniarski, R.; Beatty, D.; Donoghue, E.; Fergerson, R.W.; Franey, M.; Gazzaly, M.; Glashausser, C.; Hintz, N.; Jones, K.W.; McClelland, J.B.; Nanda, S.; Plum, M. (Institut des Sciences Nucleaires, 53, avenue des Martyrs, F-38026 Grenoble CEDEX (France) Serin Physics Laboratory, Rutgers University, Piscataway, NJ (USA) School of Physics and Astronomy, University of Minnesota, Minneapolis, MN (USA) Los Alamos Meson Physics Facility, Los Alamos National Laboratory, Los Alamos, NM (USA))
1990-09-01
Analyzing powers have been measured for elastic and inelastic scattering of 500-MeV protons from {sup 28}Si. These data for the first 0{sup +}, 2{sup +}, and 4{sup +} states and the corresponding cross-section data have been analyzed with both Schroedinger and Dirac equation phenomenological coupled-channels methods. Good, qualitatively similar, results are achieved with the two methods.
The objectives of this study were: 1) to determine the transcriptional profiles of G-protein coupled receptor 18 (GPR18) in channel catfish after infection with A. hydrophila compared to that in healthy catfish; 2) to determine whether over-expression of GPR18 in catfish gill cells will offer protec...
Hillslope-channel coupling in a steep Hawaiian catchment accelerates erosion rates over 100-fold
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
DEFF Research Database (Denmark)
Sauer, Stephan P. A.; Haq, Inam U.; Sabin, John R.
2013-01-01
Using an asymmetric-Lanczos-chain algorithm for the calculation of the coupled cluster linear response functions at the CCSD and CC2 levels of approximation, we have calculated the mean excitation energies of the noble gases He, Ne and Ar, and of the hydrogen molecule H2. Convergence with respect...
Gauss, Jürgen; Ruud, Kenneth; Kállay, Mihály
2007-08-01
An implementation of the gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster (CC) level is presented. The properties of interest are obtained as second derivatives of the energy with respect to the external magnetic field (in the case of the magnetizability) or with respect to magnetic field and rotational angular momentum (in the case of the rotational g tensor), while gauge-origin independence and fast basis-set convergence are ensured by using gauge-including atomic orbitals (London atomic orbitals) as well as their extension to treat rotational perturbations (rotational London atomic orbitals). The implementation within our existing CC analytic second-derivative code is described, focusing on the required modifications concerning integral evaluation and treatment of the unperturbed and perturbed two-particle density matrices. An extensive set of test calculations for LiH and BH (up to the full configuration-interaction limit), for a series of simple hydrides (HF, H2O, NH3, and CH4) as well as the more challenging molecules CO, N2, and O3 [employing the CC singles and doubles (CCSD) and the CCSD approximation augmented by a perturbative treatment of triple excitations] demonstrates the importance of electron correlation for high-accuracy predictions of magnetizabilities and rotational g tensors.
Energy Technology Data Exchange (ETDEWEB)
Freire, Hermann, E-mail: hfreire@mit.edu
2014-10-15
Motivated by recent transport measurements on the candidate spin-liquid phase of the organic triangular lattice insulator EtMe{sub 3}Sb[Pd(dmit){sub 2}]{sub 2}, we perform a controlled calculation of the thermal conductivity at intermediate temperatures in a spin liquid system where a spinon Fermi surface is coupled to a U(1) gauge field. The present computation builds upon the double expansion approach developed by Mross et al. (2010) for small ϵ=z{sub b}−2 (where z{sub b} is the dynamical critical exponent of the gauge field) and large number of fermionic species N. Using the so-called memory matrix formalism that most crucially does not assume the existence of well-defined quasiparticles at low energies in the system, we calculate the temperature dependence of the thermal conductivity κ of this model due to non-critical Umklapp scattering of the spinons for a finite N and small ϵ. Then we discuss the physical implications of such theoretical result in connection with the experimental data available in the literature.
Energy Technology Data Exchange (ETDEWEB)
Zhao, F.; Wachem, B. G. M. van, E-mail: berend.van.wachem@gmail.com [Division of Thermofluids, Department of Mechanical Engineering, Imperial College, London SW7 2AZ (United Kingdom); George, W. K. [Department of Aeronautics, Imperial College, London SW7 2AZ (United Kingdom)
2015-08-15
This paper investigates the effects of particle shape and Stokes number on the behaviour of non-spherical particles in turbulent channel flow. Although there are a number of studies concerning spherical particles in turbulent flows, most important applications occurring in process, energy, and pharmaceutical industries deal with non-spherical particles. The computation employs a unique and novel four-way coupling with the Lagrangian point-particle approach. The fluid phase at low Reynolds number (Re{sub τ} = 150) is modelled by direct numerical simulation, while particles are tracked individually. Inter-particle and particle-wall collisions are also taken into account. To explore the effects of particles on the flow turbulence, the statistics of the fluid flow such as the fluid velocity, the terms in the turbulence kinetic energy equation, the slip velocity between the two phases and velocity correlations are analysed considering ellipsoidal particles with different inertia and aspect ratio. The results of the simulations show that the turbulence is considerably attenuated, even in the very dilute regime. The reduction of the turbulence intensity is predominant near the turbulence kinetic energy peak in the near wall region, where particles preferentially accumulate. Moreover, the elongated shape of ellipsoids strengthens the turbulence attenuation. In simulations with ellipsoidal particles, the fluid-particle interactions strongly depend on the orientation of the ellipsoids. In the near wall region, ellipsoids tend to align predominantly within the streamwise (x) and wall-normal (y) planes and perpendicular to the span-wise direction, whereas no preferential orientation in the central region of the channel is observed. Important conclusions from this work include the effective viscosity of the flow is not affected, the direct dissipation by the particles is negligible, and the primary mechanism by which the particles affect the flow is by altering the turbulence
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......-spin coupling constants, were used instead of the in general rather small basis sets used in previous studies. We find that for nearly all couplings the SOPPA(CCSD) method performs better than SOPPA....
Cooper, S G; MacKintosh, R S; Pomerantsev, V N
2000-01-01
A practical S-matrix to potential inversion procedure which applies to coupled-channel scattering is presented. The inversion technique is described in the context of the problem of determining a tensor interaction T sub R which exactly reproduces non-diagonal S sup J sub l sub l sub ' for spin one projectiles. It also applies to spin-((1)/(2)) plus spin-((1)/(2)) scattering. The method is a generalization of the iterative-perturbative, IP, method. In this paper, spin-1 IP inversion is tested and evaluated and the variation of the potential is investigated for cases where there is insufficient information to define the potential uniquely. Since T sub P interactions must be presumed to be present in many applications, we examine the potentials which result when the S-matrix is generated from a T sub P interaction. The spin-1 IP algorithm can be incorporated within a direct observable-to-potential inversion procedure to provide an efficient alternative to standard phenomenology. We evaluate its application to f...
Pradhan, Amynah; Smith, Monique; McGuire, Brenna; Evans, Christopher; Walwyn, Wendy
2013-03-04
Opioid receptors regulate a diverse array of physiological functions. Mu opioid receptor agonists are well-known analgesics for treating acute pain. In contrast, animal models suggest that chronic pain is more effectively relieved by delta opioid receptor agonists. A number of studies have shown that chronic pain results in increased function of delta opioid receptors. This is proposed to result from enhanced trafficking of the delta opioid receptor to the cell membrane induced by persistent tissue injury. However, recent studies have questioned this mechanism, which has resulted in some uncertainty as to whether delta opioid receptors are indeed upregulated in chronic pain states. To clarify this question, we have examined the effect of chronic inflammatory pain over time using both an ex vivo measure of delta function: receptor-Ca2+ channel coupling, and an in vivo measure; the relief of chronic pain by a delta opioid receptor agonist. In addition, as beta-arrestin 2 can regulate delta opioid receptor trafficking and signaling, we have further examined whether deleting this scaffolding and signal transduction molecule alters delta opioid receptor function. We used the Complete Freund's Adjuvant model of inflammatory pain, and examined the effectiveness of the delta agonist, SNC80, to both inhibit Ca2+ channels in primary afferent neurons and to attenuate mechanical allodynia. In naïve beta-arrestin 2 wildtype and knockout mice, SNC80 neither significantly inhibited voltage-dependent Ca2+ currents nor produced antinociception. However, following inflammatory pain, both measures showed a significant and long-lasting enhancement of delta opioid receptor function that persisted for up to 14 days post-injury regardless of genotype. Furthermore, although this pain model did not alter Ca2+ current density, the contribution of N-type Ca2+ channels to the total current appeared to be regulated by the presence of beta-arrestin 2. Our results indicate that there is an
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)
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.
Energy Technology Data Exchange (ETDEWEB)
Alves, Maysa Nunes [UNESP, Guaratingueta, SP (Brazil). Dept. de Engenharia Eletrica
1997-12-31
This paper deals with a numerical method based on the couples equivalent circuit for the calculation of axially symmetric induction heating systems. Using a procedure for the calculation of the self and mutual inductances , it is possible to calculate the currents, even in the case of complex configurations and with no limits on the choice of the subdivision elements. (author) 6 refs., 5 figs.; e-mail: maysa at feg.unesp.br
Institute of Scientific and Technical Information of China (English)
YANG,En-Cui(杨恩翠); ZHAO,Xiao-Jun(赵小军); TIAN,Peng(田鹏); HAO,Jin-Ku(郝金库)
2004-01-01
The two possible reaction paths of producing ethane on coupling reaction of methane through plasma were theoretically investigated by B3LYP and MP2 methods with 6-311G* respectively and further compared with the previous results calculated from B3LYP/6-31G*.The new investigated results consistently confirmed the previous conclusion.And the influences of the calculation methods and basis sets on the calculated results were also discussed.
Godtliebsen, Ian H; Christiansen, Ove
2013-07-07
We describe new methods for the calculation of IR and Raman spectra using vibrational response theory. Using damped linear response functions that incorporate a Lorentzian line-shape function from the outset, it is shown how the calculation of Raman spectra can be carried out through the calculation of a set of vibrational response functions in the same manner as described previously for IR spectra. The necessary set of response functions can be calculated for both vibrational coupled cluster (VCC) and vibrational configuration interaction (VCI) anharmonic vibrational wave-functions. For the efficient and simultaneous calculation of the full set of necessary response functions, a non-hermitian band Lanczos algorithm is implemented for VCC, and a hermitian band Lanczos algorithm is implemented for VCI. It is shown that the simultaneous calculation of several response functions is often advantageous. Sample calculations are presented for pyridine and the complex between pyridine and the silver cation.
Kamano, Hiroyuki
2016-01-01
We report our recent effort for the extraction of resonance parameters (complex pole mass and residues etc.) associated with Lambda* and Sigma* hyperons. This was accomplished via a comprehensive partial-wave analysis of the data for K^- p --> barK N, pi Sigma, pi Lambda, eta Lambda, K Xi reactions from the thresholds up to W=2.1 GeV within a dynamical coupled-channels approach. The results suggest a possible existence of new narrow J^P=3/2^+ \\Lambda resonance with pole mass 1671^{+2}_{-8} -i(5^{+11}_{-2}) MeV, located close to the eta Lambda threshold. This resonance is found to be responsible for reproducing the data for K^-p --> eta Lambda differential cross sections near the threshold, and thus the data seem favor its existence. The extracted poles for J^P=1/2^- Lambda resonances below the barK N threshold, including Lambda(1405), are also presented.
Travis, J. C.; Winchester, M. R.; Salit, M. L.; Wythoff, B. J.; Scheeline, A.
1993-04-01
Although technological advances have extended the range of Fourier transform spectroscopy (FTS) into the UV/visible spectral domain, its application to spectroscopic and spectrometric problems has been hampered-relative to such applications in the infrared domain-by noise considerations. Although the technique retains high resolution, accurate wavelength registration, and simultaneous broad band coverage, the multiplex advantage present in the IR is severely compromised in the UV/visible due to the relative insignificance of detector noise. In particular, signal-carried noise distributes widely through the spectrum, degrading the dynamic range needed for many spectroscopic and analytical applications. This study demonstrates the use of complementary optical output channels in a commercial FTS to achieve up to ten-fold noise reductions for spectra acquired from an analytical inductively-coupled plasma with conventional pneumatic sample aspiration. The study also demonstrates the advisability of increasing the sampling rate of future instruments to exceed the maximum noise frequency characteristic of droplet evaporation effects.
Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.
2008-11-01
A FORTRAN 77 program for calculating energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach is presented. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with homogeneous boundary conditions: (i) the Dirichlet, Neumann and third type at the left and right boundary points for continuous spectrum problem, (ii) the Dirichlet and Neumann type conditions at left boundary point and Dirichlet, Neumann and third type at the right boundary point for the discrete spectrum problem. The resulting system of radial equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reaction matrix and radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field. This version extends the previous version 1.0 of the KANTBP program [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675]. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v2_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.: 20 403 No. of bytes in distributed program, including test data, etc.: 147 563 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: This depends on the
Jin, Xin; Nie, Rencan; Zhou, Dongming; Yao, Shaowen; Chen, Yanyan; Yu, Jiefu; Wang, Quan
2016-11-01
A novel method for the calculation of DNA sequence similarity is proposed based on simplified pulse-coupled neural network (S-PCNN) and Huffman coding. In this study, we propose a coding method based on Huffman coding, where the triplet code was used as a code bit to transform DNA sequence into numerical sequence. The proposed method uses the firing characters of S-PCNN neurons in DNA sequence to extract features. Besides, the proposed method can deal with different lengths of DNA sequences. First, according to the characteristics of S-PCNN and the DNA primary sequence, the latter is encoded using Huffman coding method, and then using the former, the oscillation time sequence (OTS) of the encoded DNA sequence is extracted. Simultaneously, relevant features are obtained, and finally the similarities or dissimilarities of the DNA sequences are determined by Euclidean distance. In order to verify the accuracy of this method, different data sets were used for testing. The experimental results show that the proposed method is effective.
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.
Chuluunbaatar, O.; Gusev, A. A.; Abrashkevich, A. G.; Amaya-Tapia, A.; Kaschiev, M. S.; Larsen, S. Y.; Vinitsky, S. I.
2007-10-01
A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite-element method. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_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.: 4224 No. of bytes in distributed program, including test data, etc.: 31 232 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on (a) the number of differential equations; (b) the number and order of finite-elements; (c) the number of hyperradial points; and (d) the number of eigensolutions required. Test run requires 30 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [W.H. Press, B.F. Flanery, S.A. Teukolsky, W.T. Vetterley, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986] Nature of problem: In the hyperspherical adiabatic
Wang, Song-Ming; The ATLAS collaboration
2017-01-01
In this report we present the latest results from the ATLAS experiment on the measurements of fermionic couplings of the Standard Model Higgs boson via the searches of the Higgs boson in the $b\\bar{b}$, $\\tau^{+}\\tau^{-}$ and $\\mu^{+}\\mu^{-}$ decay channels. The searches are performed on proton-proton collision data samples collected during Run 1 and the first two years of Run 2 data taking by ATLAS. These results also include the most recent measurements where ATLAS observed evidence of $H \\rightarrow b\\bar{b}$ decay in the $WH$ and $ZH$ associated production channels.
Bacskay, George B.
1995-08-01
A theoretical study of the Fermi contact contribution to the HH and HD spin-spin coupling constant is reported, with special emphasis on its calculation using quantum chemical techniques over a wide range of internuclear distances, that has necessitated an extension of the existing methodology so the effects of near-degeneracy are properly treated. A detailed configuration interaction calculation on H 2 shows that as the molecule is stretched the coupling constant displays a sharp increase before decaying to zero as the molecule dissociates. Such distance dependence is reflected in the calculated vibrational averages of the coupling constant for HD that show a rapid increase with vibrational excitation.
Calculated oscillation periods of the interlayer coupling in Fe/Cr/Fe and Fe/Mo/Fe sandwiches
DEFF Research Database (Denmark)
Mirbt, S.; Niklasson, A.M.N.; Johansson, B.
1996-01-01
We have performed an ab initio study of the oscillation periods of the interlayer coupling in sandwiches of [100] layers of body centered cubic Cr, respectively, Mo, with up to 20 monolayers thickness embedded in an Fe host. Our derived values for the oscillation periods of the interlayer coupling...... the influence of the lattice constant on the interlayer coupling and also the dependence of the interlayer coupling amplitude on the Fe magnetic moment....
Pašteka, L. F.; Eliav, E.; Borschevsky, A.; Kaldor, U.; Schwerdtfeger, P.
2017-01-01
The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.
Lutnaes, Ola B; Ruden, Torgeir A; Helgaker, Trygve
2004-10-01
Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the capability of B3LYP to calculate these coupling constants accurately, taking properly into account the vibrational contributions. In this work, vibrationally corrected indirect spin-spin coupling constants were calculated using the B3LYP functional for 10 rigid unsubstituted and substituted hydrocarbons: ethyne, ethene, allene, cyclopropene, cyclopropane, cyclobutene, pyrrole, furan, thiophene and benzene. The resulting spin-spin constants were compared with the available experimental values. The basis sets in these calculations give indirect nuclear spin-spin coupling constants of ethyne that are almost converged to the basis-set limit, making the intrinsic error of the computational method and the error in equilibrium geometry the main sources of error. On average, the B3LYP functional overestimates the indirect nuclear spin-spin coupling constants in hydrocarbons by 10%.
Directory of Open Access Journals (Sweden)
Medler Kathryn F
2006-03-01
Full Text Available Abstract Background Taste receptor cells are responsible for transducing chemical stimuli from the environment and relaying information to the nervous system. Bitter, sweet and umami stimuli utilize G-protein coupled receptors which activate the phospholipase C (PLC signaling pathway in Type II taste cells. However, it is not known how these cells communicate with the nervous system. Previous studies have shown that the subset of taste cells that expresses the T2R bitter receptors lack voltage-gated Ca2+ channels, which are normally required for synaptic transmission at conventional synapses. Here we use two lines of transgenic mice expressing green fluorescent protein (GFP from two taste-specific promoters to examine Ca2+ signaling in subsets of Type II cells: T1R3-GFP mice were used to identify sweet- and umami-sensitive taste cells, while TRPM5-GFP mice were used to identify all cells that utilize the PLC signaling pathway for transduction. Voltage-gated Ca2+ currents were assessed with Ca2+ imaging and whole cell recording, while immunocytochemistry was used to detect expression of SNAP-25, a presynaptic SNARE protein that is associated with conventional synapses in taste cells. Results Depolarization with high K+ resulted in an increase in intracellular Ca2+ in a small subset of non-GFP labeled cells of both transgenic mouse lines. In contrast, no depolarization-evoked Ca2+ responses were observed in GFP-expressing taste cells of either genotype, but GFP-labeled cells responded to the PLC activator m-3M3FBS, suggesting that these cells were viable. Whole cell recording indicated that the GFP-labeled cells of both genotypes had small voltage-dependent Na+ and K+ currents, but no evidence of Ca2+ currents. A subset of non-GFP labeled taste cells exhibited large voltage-dependent Na+ and K+ currents and a high threshold voltage-gated Ca2+ current. Immunocytochemistry indicated that SNAP-25 was expressed in a separate population of taste cells
An Assessment of Indo-Pacific Oceanic Channel Dynamics in the FGOALS-g2 Coupled Climate System Model
Institute of Scientific and Technical Information of China (English)
XU Tengfei; YUAN Dongliang; YU Yongqiang; ZHAO Xia
2013-01-01
Lag correlations of sea surface temperature anomalies (SSTAs),sea surface height anomalies (SSHAs),subsurface temperature anomalies,and surface zonal wind anomalies (SZWAs) produced by the Flexible Global Ocean-Atmosphere-Land System model:Grid-point Version 2 (FGOALS-g2) are analyzed and compared with observations.The insignificant,albeit positive,lag correlations between the SSTAs in the southeastern tropical Indian Ocean (STIO) in fall and the SSTAs in the central-eastern Pacific cold tongue in the following summer through fall are found to be not in agreement with the observational analysis.The model,however,does reproduce the significant lag correlations between the SSHAs in the STIO in fall and those in the cold tongue at the one-year time lag in the observations.These,along with the significant lag correlations between the SSTAs in the STIO in fall and the subsurface temperature anomalies in the equatorial Pacific vertical section in the following year,suggest that the Indonesian Throughflow plays an important role in propagating the Indian Ocean anomalies into the equatorial Pacific Ocean.Analyses of the interannual anomalies of the Indonesian Throughflow transport suggest that the FGOALS-g2 climate system simulates,but underestimates,the oceanic channel dynamics between the Indian and Pacific Oceans.FGOALS-g2 is shown to produce lag correlations between the SZWAs over the western equatorial Pacific in fall and the cold tongue SSTAs at the one-year time lag that are too strong to be realistic in comparison with observations.The analyses suggest that the atmospheric bridge over the Indo-Pacific Ocean is overestimated in the FGOALS-g2 coupled climate model.
You, Jie; Lavdas, Spyros; Panoiu, Nicolae C.
2016-05-01
We present an effective approach to evaluate the performance of multi-channel silicon (Si) photonic systems. The system is composed of strip Si photonic waveguides (Si-PhWs) with uniform cross-section or photonic-crystal (PhC) Si waveguides (Si-PhCWs), combined with a set of direct-detection receivers. Moreover, the optical field in each channel is the superposition of a continuous-wave nonreturn-to-zero ON-OFF keying modulated signal and a white Gaussian noise. In order to characterize the optical signal propagation in the waveguides, an accurate mathematical model describing all relevant linear and nonlinear optical effects and its linearized version is employed. In addition, two semi-analytical methods, time- and frequency-domain Karhunen-Loève series expansion, are used to assess the system bit-error-rate (BER). Our analysis reveals that Si-PhCWs provide similar performance as Si-PhWs, but for 100× shorter length. Importantly, much worse BER is achieved in Si-PhCWs when one operates in slow-light regime, due to the enhanced linear and nonlinear effects.
Lin, Chih-Ming; Angot, Ludovic
2008-06-15
The first Born approximation is applied to calculate the angular selectivity for different positions on the reconstructed image as a function of the object beam's optical axis angle theta(ob) and reference beam angle theta(rw) for a holographic data storage system that records the Fourier transform holograms in a medium with an infinite plane-wave reference beam. Results are compared with those calculated by the coupled-wave theory.
Seon, C R; Choi, S H; Cheon, M S; Pak, S; Lee, H G; Biel, W; Barnsley, R
2010-10-01
A vacuum ultraviolet (VUV) spectrometer of a five-channel spectral system is designed for ITER main plasma impurity measurement. To develop and verify the system design, a two-channel prototype system is fabricated with No. 3 (14.4-31.8 nm) and No. 4 (29.0-60.0 nm) among the five channels. The optical system consists of a collimating mirror to collect the light from source to slit, two holographic diffraction gratings with toroidal geometry, and two different electronic detectors. For the test of the prototype system, a hollow cathode lamp is used as a light source. To find the appropriate detector for ITER VUV system, two kinds of detectors of the back-illuminated charge-coupled device and the microchannel plate electron multiplier are tested, and their performance has been investigated.
Chen, Jianxin; Zhuo, Shuangmu; Luo, Tianshu; Liu, Dingzhong; Zhao, Jingjun
2008-08-01
Collagen and elastin are the most important proteins of the connective tissues in higher vertebrates. In this paper, we present a combined nonlinear optical imaging technique of second-harmonic generation and two-photon excited fluorescence to simultaneously observe the collagen and elastic fiber of dermis in a freshly excised human skin and rabbit aorta using a two-channel synchronized detection method. The obtained two-channel overlay image in the backward direction can clearly distinguish the morphological structure and distribution of collagen and elastic fibers. Tissue spectrum further confirms the obtained structural information. These results suggest that the combined nonlinear optical imaging technique coupled with two-channel synchronized detection method can be an effective tool for detecting collage and elastic fibers without any invasive tissue procedure of slicing, embedding, fixation and staining when two structural proteins are simultaneously present in the biological tissue.
Cooper, Ayelet; Grigoryan, Gayane; Guy-David, Liora; Tsoory, Michael M; Chen, Alon; Reuveny, Eitan
2012-01-01
G protein-activated inwardly rectifying K+ channels (GIRK) generate slow inhibitory postsynaptic potentials in the brain via Gi/o protein-coupled receptors. GIRK2, a GIRK subunit, is widely abundant in the brain and has been implicated in various functions and pathologies, such as learning and memory, reward, motor coordination, and Down syndrome. Down syndrome, the most prevalent cause of mental retardation, results from the presence of an extra maternal chromosome 21 (trisomy 21), which com...
Ke, Xinyou; Prahl, Joseph M; Savinell, Robert F
2016-01-01
A simple analytical model of a layered system comprised of a single passage of a serpentine flow channel and a parallel underlying porous electrode (or porous layer) is proposed. This analytical model is derived from Navier-Stokes motion in the flow channel and Darcy-Brinkman model in the porous layer. The continuities of flow velocity and normal stress are applied at the interface between the flow channel and the porous layer. The effects of the inlet volumetric flow rate, thickness of the flow channel and thickness of a typical carbon fiber paper porous layer on the volumetric flow rate within this porous layer are studied. The maximum current density based on the electrolyte volumetric flow rate is predicted, and found to be consistent with reported numerical simulation. It is found that, for a mean inlet flow velocity of 33.3 cm s-1, the analytical maximum current density is estimated to be 377 mA cm-2, which compares favorably with experimental result reported by others of ~400 mA cm-2.
Ke, Xinyou; Alexander, J. Iwan D.; Prahl, Joseph M.; Savinell, Robert F.
2015-08-01
A simple analytical model of a layered system comprised of a single passage of a serpentine flow channel and a parallel underlying porous electrode (or porous layer) is proposed. This analytical model is derived from Navier-Stokes motion in the flow channel and Darcy-Brinkman model in the porous layer. The continuities of flow velocity and normal stress are applied at the interface between the flow channel and the porous layer. The effects of the inlet volumetric flow rate, thickness of the flow channel and thickness of a typical carbon fiber paper porous layer on the volumetric flow rate within this porous layer are studied. The maximum current density based on the electrolyte volumetric flow rate is predicted, and found to be consistent with reported numerical simulation. It is found that, for a mean inlet flow velocity of 33.3 cm s-1, the analytical maximum current density is estimated to be 377 mA cm-2, which compares favorably with experimental result reported by others of ∼400 mA cm-2.
Sapay, Nicolas; Estrada-Mondragon, Argel; Moreau, Christophe; Vivaudou, Michel; Crouzy, Serge
2014-09-01
Ion channel-coupled receptors (ICCR) are artificial proteins built from a G protein-coupled receptor and an ion channel. Their use as molecular biosensors is promising in diagnosis and high-throughput drug screening. The concept of ICCR was initially validated with the combination of the muscarinic receptor M2 with the inwardly rectifying potassium channel Kir6.2. A long protein engineering phase has led to the biochemical characterization of the M2-Kir6.2 construct. However, its molecular mechanism remains to be elucidated. In particular, it is important to determine how the activation of M2 by its agonist acetylcholine triggers the modulation of the Kir6.2 channel via the M2-Kir6.2 linkage. In the present study, we have developed and validated a computational approach to rebuild models of the M2-Kir6.2 chimera from the molecular structure of M2 and Kir6.2. The protocol was first validated on the known protein complexes of the μ-opioid Receptor, the CXCR4 receptor and the Kv1.2 potassium channel. When applied to M2-Kir6.2, our protocol produced two possible models corresponding to two different orientations of M2. Both models highlights the role of the M2 helices I and VIII in the interaction with Kir6.2, as well as the role of the Kir6.2 N-terminus in the channel opening. Those two hypotheses will be explored in a future experimental study of the M2-Kir6.2 construct.
Wei, Shipeng; Roessler, Bryan C; Icyuz, Mert; Chauvet, Sylvain; Tao, Binli; Hartman, John L; Kirk, Kevin L
2016-03-01
The ABCC transporter subfamily includes pumps, the long and short multidrug resistance proteins (MRPs), and an ATP-gated anion channel, the cystic fibrosis transmembrane conductance regulator (CFTR). We show that despite their thermodynamic differences, these ABCC transporter subtypes use broadly similar mechanisms to couple their extracellular gates to the ATP occupancies of their cytosolic nucleotide binding domains. A conserved extracellular phenylalanine at this gate was a prime location for producing gain of function (GOF) mutants of a long MRP in yeast (Ycf1p cadmium transporter), a short yeast MRP (Yor1p oligomycin exporter), and human CFTR channels. Extracellular gate mutations rescued ATP binding mutants of the yeast MRPs and CFTR by increasing ATP sensitivity. Control ATPase-defective MRP mutants could not be rescued by this mechanism. A CFTR double mutant with an extracellular gate mutation plus a cytosolic GOF mutation was highly active (single-channel open probability >0.3) in the absence of ATP and protein kinase A, each normally required for CFTR activity. We conclude that all 3 ABCC transporter subtypes use similar mechanisms to couple their extracellular gates to ATP occupancy, and highly active CFTR channels that bypass defects in ATP binding or phosphorylation can be produced.
Liu, Xianming; Shemansky, Donald E.; Malone, Charles P.; Johnson, Paul V.; Ajello, Joseph M.; Kanik, Isik; Heays, Alan N.; Lewis, Brenton R.; Gibson, Stephen T.; Stark, Glenn
2008-01-01
The emission properties of the N2 c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) band system have been investigated in a joint experimental and coupled-channels theoretical study. Relative intensities of the c(sup prime)(sub 4) (sup 1)Sigma+(sub u)(0) - Chi (sup 1)Sigma+(sub g)(v(sub i)) transitions, measured via electron-impact-induced emission spectroscopy, are combined with a coupled-channel Schroedinger equation (CSE) model of the N2 molecule, enabling determination of the diabatic electronic transition moment for the c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) system as a function of internuclear distance. The CSE probabilities are further verified by comparison with a high-resolution experimental spectrum. Spontaneous transition probabilities of the c(sup prime)(sub 4) (sup 1)Sigma+(sub u) - Chi (sup 1)Sigma+(sub g) modeling atmospheric emission, can now be calculated reliably.
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 ...
Energy Technology Data Exchange (ETDEWEB)
Goto, H. [Dept. of Mathematics and Physical Science, Graduate School of Science and Technology, Chiba Univ. (Japan); Natsume, Y. [Chiba Univ. (Japan). Dept. of Physics
1995-04-01
The estimation of Tc for the superconducting phase under the ultra-high magnetic feild is discussed on the basis of numerical calculation by the use of the expression of Eliashberg equations for strong coupling theory. The essenthial effect of the retardation of the interaction by phonons on making the gap is pointed out in comparison between 2 and 3 dimensinal systems. (orig.)
Imai, Yuko; Itsuki, Kyohei; Okamura, Yasushi; Inoue, Ryuji; Mori, Masayuki X
2012-03-01
Activation of transient receptor potential (TRP) canonical TRPC3/C6/C7 channels by diacylglycerol (DAG) upon stimulation of phospholipase C (PLC)-coupled receptors results in the breakdown of phosphoinositides (PIPs). The critical importance of PIPs to various ion-transporting molecules is well documented, but their function in relation to TRPC3/C6/C7 channels remains controversial. By using an ectopic voltage-sensing PIP phosphatase (DrVSP), we found that dephosphorylation of PIPs robustly inhibits currents induced by carbachol (CCh), 1-oleolyl-2-acetyl-sn-glycerol (OAG) or RHC80267 in TRPC3, TRPC6 and TRPC7 channels, though the strength of the DrVSP-mediated inhibition (VMI) varied among the channels with a rank order of C7>C6>C3. Pharmacological and molecular interventions suggest that depletion of phosphatidylinositol 4,5-bisphosphate (PI(4,5)P₂) is most likely the critical event for VMI in all three channels.When the PLC catalytic signal was vigorously activated through overexpression of the muscarinic type-I receptor (M1R), the inactivation of macroscopic TRPC currents was greatly accelerated in the same rank order as the VMI, and VMI of these currents was attenuated or lost. VMI was also rarely detected in vasopressin-induced TRPC6-like currents inA7r5 vascular smooth muscle cells, indicating that the inactivation by PI(4,5)P₂ depletion underlies the physiological condition. Simultaneous fluorescence resonance energy transfer (FRET)-based measurement of PI(4,5)P₂ levels and TRPC6 currents confirmed that VMI magnitude reflects the degree of PI(4,5)P₂ depletion. These results demonstrate that TRPC3/C6/C7 channels are differentially regulated by depletion of PI(4,5)P₂, and that the bimodal signal produced by PLC activation controls these channels in a self-limiting manner.
Imai, Yuko; Itsuki, Kyohei; Okamura, Yasushi; Inoue, Ryuji; Mori, Masayuki X
2012-01-01
Activation of transient receptor potential (TRP) canonical TRPC3/C6/C7 channels by diacylglycerol (DAG) upon stimulation of phospholipase C (PLC)-coupled receptors results in the breakdown of phosphoinositides (PIPs). The critical importance of PIPs to various ion-transporting molecules is well documented, but their function in relation to TRPC3/C6/C7 channels remains controversial. By using an ectopic voltage-sensing PIP phosphatase (DrVSP), we found that dephosphorylation of PIPs robustly inhibits currents induced by carbachol (CCh), 1-oleolyl-2-acetyl-sn-glycerol (OAG) or RHC80267 in TRPC3, TRPC6 and TRPC7 channels, though the strength of the DrVSP-mediated inhibition (VMI) varied among the channels with a rank order of C7 > C6 > C3. Pharmacological and molecular interventions suggest that depletion of phosphatidylinositol 4,5-bisphosphate (PI(4,5)P2) is most likely the critical event for VMI in all three channels. When the PLC catalytic signal was vigorously activated through overexpression of the muscarinic type-I receptor (M1R), the inactivation of macroscopic TRPC currents was greatly accelerated in the same rank order as the VMI, and VMI of these currents was attenuated or lost. VMI was also rarely detected in vasopressin-induced TRPC6-like currents in A7r5 vascular smooth muscle cells, indicating that the inactivation by PI(4,5)P2 depletion underlies the physiological condition. Simultaneous fluorescence resonance energy transfer (FRET)-based measurement of PI(4,5)P2 levels and TRPC6 currents confirmed that VMI magnitude reflects the degree of PI(4,5)P2 depletion. These results demonstrate that TRPC3/C6/C7 channels are differentially regulated by depletion of PI(4,5)P2, and that the bimodal signal produced by PLC activation controls these channels in a self-limiting manner. PMID:22183723
Romero-Romero, Sergio; Gomez Lagunas, Froylan; Balleza, Daniel
2017-04-01
The transient receptor potential (TRP) superfamily is subdivided into several subfamilies on the basis of sequence similarity, which is highly heterogeneous but shows a molecular architecture that resembles the one present in members of the Kv channel superfamily. Because of this diversity, they produce a large variety of channels with different gating and permeability properties. Elucidation of these particular features necessarily requires comparative studies based on structural and functional data. The present study aims to compilate, analyze, and determine, in a coherent way, the relationship between intrinsic side-chain flexibility and the allosteric coupling in members of the TRPV, TRPM, and TRPC families. Based on the recently determined structures of TRPV1 and TRPV2, we have generated protein models for single subunits of TRPV5, TRPM8, and TRPC5 channels. With these models, we focused our attention on the apparently crucial role of the GP dipeptide at the center of the S4-S5 linker and discussed its role in the interaction with the TRP domain, specifically with the highly-conserved Trp during this coupling. Our analysis suggests an important role of the S4-S5L flexibility in the thermosensitivity, where heat-activated channels possess rigid S4-S5 linkers, whereas cold-activated channels have flexible ones. Finally, we also present evidence of the key interaction between the conserved Trp residue of the TRP box and of several residues in the S4-S5L, importantly the central Pro. Proteins 2017; 85:630-646. © 2016 Wiley Periodicals, Inc.
DEFF Research Database (Denmark)
Hansen, G H; 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...... immunogold labelling using a monoclonal antibody specific for phenylalkylamine and dihydropyridine sensitive Ca2+ channels. Using the same technique and a monoclonal antibody (bd-17) to the beta 2/beta 3-subunit of the GABAA-receptor, double labelling of Ca2+ channels and GABAA-receptors with gold particles...... of THIP-treated cultures. This suggests that primarily low affinity GABAA-receptors are closely associated with Ca2+ channels and this may be important for the ability of these receptors to mediate an inhibitory action on transmitter release even under extreme depolarizing conditions....
Ong, S W; Lee, B X B; Kang, H C
2011-09-14
We have performed Car-Parrinello molecular dynamics (CPMD) calculations of the hydrogen-bonded NH(3)-HCl dimer. Our main aim is to establish how ionic-orbital coupling in CPMD affects the vibrational dynamics in hydrogen-bonded systems by characterizing the dependence of the calculated vibrational frequencies upon the orbital mass in the adiabatic limit of Car-Parrinello calculations. We use the example of the NH(3)-HCl dimer because of interest in its vibrational spectrum, in particular the magnitude of the frequency shift of the H-Cl stretch due to the anharmonic interactions when the hydrogen bond is formed. We find that an orbital mass of about 100 a.u. or smaller is required in order for the ion-orbital coupling to be linear in orbital mass, and the results for which can be accurately extrapolated to the adiabatic limit of zero orbital mass. We argue that this is general for hydrogen-bonded systems, suggesting that typical orbital mass values used in CPMD are too high to accurately describe vibrational dynamics in hydrogen-bonded systems. Our results also show that the usual application of a scaling factor to the CPMD frequencies to correct for the effects of orbital mass is not valid. For the dynamics of the dimer, we find that the H-Cl stretch and the N-H-Cl bend are significantly coupled, suggesting that it is important to include the latter degree of freedom in quantum dynamical calculations. Results from our calculations with deuterium-substitution show that both these degrees of freedom have significant anharmonic interactions. Our calculated frequency for the H-Cl stretch using the Becke-exchange Lee-Yang-Parr correlation functional compares reasonably well with a previous second-order Møller-Plesset calculation with anharmonic corrections, although it is low compared to the experimental value for the dimer trapped in a neon-matrix. © 2011 American Institute of Physics
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.
Energy Technology Data Exchange (ETDEWEB)
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/sub 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/sub 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 ..sigma../sub g/ symmetry. Comparison with static and static-exchange approximations are made.
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.
Phillips, Jordan J; Peralta, Juan E
2011-01-21
We assess the dependence of magnetic exchange couplings on the variation of Hartree-Fock exchange (HFX) admixture in global hybrid functionals and the range-separation parameter ω in range-separated hybrid functionals in a set of 12 spin-1/2 binuclear transition metal complexes. The global hybrid PBEh (hybrid Perdew-Burke-Ernzerhof) and range-separated hybrids HSE (Heyd-Scuseria-Ernzerhof) and LC-ωPBE (long-range corrected hybrid PBE) are employed for this assessment, and exchange couplings are calculated from energy differences within the framework of the spin-projected approach. It is found that these functionals perform optimally for magnetic exchange couplings with 35% HFX admixture for PBEh, ω = 0.50 a.u.(-1) for LC-ωPBE, and ω at or near 0.0 a.u.(-1) for HSE (which corresponds to PBEh). We find that in their standard respective forms, LC-ωPBE slightly outperforms PBEh, while PBEh with 35% HFX yields exchange couplings closer to experiment than those of LC-ωPBE with ω = 0.50 a.u.(-1). Additionally, we show that the profile of exchange couplings with respect to ω in HSE is appreciably flat from 0 to 0.2 a.u.(-1). This combined with the fact that HSE is computationally more tractable than global hybrids makes HSE an attractive alternative for the evaluation of exchange couplings in extended systems. These results are rationalized with respect to how varying the parameters within these functionals affects the delocalization of the magnetic orbitals, and conclusions are made regarding the relative importance of range separation versus global mixing of HFX for the calculation of exchange couplings.
Quantum transport with two interacting conduction channels.
White, Alexander J; Migliore, Agostino; Galperin, Michael; Nitzan, Abraham
2013-05-07
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a level that is weakly coupled to the leads controls the molecular charge, while a strongly coupled one dominates the molecular conduction), and electron counting devices in which the current in a point contact is sensitive to the charging state of a nearby quantum dot. Here we consider the case where transport in the strongly coupled channel has to be described quantum mechanically (covering the full range between sequential tunneling and co-tunneling), while conduction through the weakly coupled channel is a sequential process that could by itself be described by a simple master equation. We compare the result of a full quantum calculation based on the pseudoparticle non-equilibrium Green function method to that obtained from an approximate mixed quantum-classical calculation, where correlations between the channels are taken into account through either the averaged rates or the averaged energy. We find, for the steady state current, that the approximation based on the averaged rates works well in most of the voltage regime, with marked deviations from the full quantum results only at the threshold for charging the weekly coupled level. These deviations are important for accurate description of the negative differential conduction behavior that often characterizes redox molecular junctions in the neighborhood of this threshold.
Albrecht, Kevin J.; Braun, Robert J.
2016-02-01
Dynamic modeling and analysis of solid oxide fuel cell systems can provide insight towards meeting transient response application requirements and enabling an expansion of the operating envelope of these high temperature systems. SOFC modeling for system studies are accomplished with channel-level interface charge transfer models, which implement dynamic conservation equations coupled with additional submodels to capture the porous media mass transport and electrochemistry of the cell. Many of these models may contain simplifications in order to decouple the mass transport, fuel reforming, and electrochemical processes enabling the use of a 1-D model. The reforming reactions distort concentration profiles of the species within the anode, where hydrogen concentration at the triple-phase boundary may be higher or lower than that of the channel altering the local Nernst potential and exchange current density. In part one of this paper series, the modeling equations for the 1-D and 'quasi' 2-D models are presented, and verified against button cell electrochemical and channel-level reforming data. Steady-state channel-level modeling results indicate a 'quasi' 2-D SOFC model predicts a more uniform temperature distribution where differences in the peak cell temperature and maximum temperature gradient are experienced. The differences are most prominent for counter-flow cell with high levels of internal reforming. The transient modeling comparison is discussed in part two of this paper series.
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.
Qin, Mingpu; Zhang, Shiwei
2016-01-01
The vast majority of quantum Monte Carlo (QMC) calculations in interacting fermion systems require a constraint to control the sign problem. The constraint involves an input trial wave function which restricts the random walks. We introduce a systematically improvable constraint which relies on the fundamental role of the density or one-body density matrix. An independent-particle calculation is coupled to an auxiliary-field QMC calculation. The independent-particle solution is used as the constraint in QMC, which then produces the input density or density matrix for the next iteration. The constraint is optimized by the self-consistency between the many-body and independent-particle calculations. The approach is demonstrated in the two-dimensional Hubbard model by accurately determining the spin densities when collective modes separated by tiny energy scales are present in the magnetic and charge correlations. Our approach also provides an ab initio way to predict effective "U" parameters for independent-par...
Simulation and Calculation of Primery Pass Design for Channel Section Blooming%槽钢初轧孔型设计的模拟优化计算
Institute of Scientific and Technical Information of China (English)
王慧玉; 张思勋
2012-01-01
针对槽钢初轧孔型优化过程中因工艺设计缺陷出现的各种问题，对轧制过程进行模拟轧制计算，为孔型设计提供孔型充满度、金属位移流动规律并提出优化建议。结果显示：矩形坯料在开坯孔型的充分夹持有利于实现开坯切分；槽钢孔型内侧R角位置的金属最为活跃，可以平衡调节腿部与腰部金属位移；槽钢“假腿”设计不仅可作为腿部尺寸平衡，也利于腿部金属的增加。% According to some problems caused by process design defects in primary pass optimization of channel section blooming, the simulation calculation is made for rolling process and the pass filling degree and the rule of metal displacement for pass design is provided and the optimization propose is put forward. The results showed that fully clamping of rectangular bloom in the breakdown pass is benefit to realize breakdown segmentation; The metal in angle point of the inside arc of channel section pass is the most active, which can balance the metal displacement between the flange and web; The channel section counter flange design can be not only to balance the flange size, but also benefit to increase flange metal.
Energy Technology Data Exchange (ETDEWEB)
Tsarev, A V; Kolosovskii, E A [A.V. Rzhanov Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, Novosibirsk (Russian Federation)
2013-08-31
Using silicon photonic wires in a silicon-on-insulator structure as an example, we examine the problem of crossings of thin, high-index-contrast channel waveguides. To ensure high optical wave transmission efficiency at as low a level of parasitic scattering as possible, we propose using a structure with vertical coupling between a thin tapered silicon waveguide and a thick polymer waveguide, separated by a thin buffer oxide layer. Numerical simulation is used to find conditions under which such a structure (3 × 90 μm in dimensions) ensures 98 % and 99 % transmission efficiency at ∼1.55 μm in 35- and 26-nm spectral ranges, respectively, for direct propagation and 99.99 % transmission in the transverse direction. The optical element in question is proposed for use in optical microchips with multiple channel waveguide crossings. (integrated optical waveguides)
DEFF Research Database (Denmark)
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 (SSCC), which is used in the Contributions from Localized Orbitals within the Polarization Propagator Approach and Inner Projections......-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....
Keum, Dongil; Baek, Christina; Kim, Dong-Il; Kweon, Hae-Jin; Suh, Byung-Chang
2014-10-01
G protein-coupled receptors (GPCRs) signal through molecular messengers, such as Gβγ, Ca(2+), and phosphatidylinositol 4,5-bisphosphate (PIP2), to modulate N-type voltage-gated Ca(2+) (CaV2.2) channels, playing a crucial role in regulating synaptic transmission. However, the cellular pathways through which GqPCRs inhibit CaV2.2 channel current are not completely understood. Here, we report that the location of CaV β subunits is key to determining the voltage dependence of CaV2.2 channel modulation by GqPCRs. Application of the muscarinic agonist oxotremorine-M to tsA-201 cells expressing M1 receptors, together with CaV N-type α1B, α2δ1, and membrane-localized β2a subunits, shifted the current-voltage relationship for CaV2.2 activation 5 mV to the right and slowed current activation. Muscarinic suppression of CaV2.2 activity was relieved by strong depolarizing prepulses. Moreover, when the C terminus of β-adrenergic receptor kinase (which binds Gβγ) was coexpressed with N-type channels, inhibition of CaV2.2 current after M1 receptor activation was markedly reduced and delayed, whereas the delay between PIP2 hydrolysis and inhibition of CaV2.2 current was decreased. When the Gβγ-insensitive CaV2.2 α1C-1B chimera was expressed, voltage-dependent inhibition of calcium current was virtually abolished, suggesting that M1 receptors act through Gβγ to inhibit CaV2.2 channels bearing membrane-localized CaV β2a subunits. Expression of cytosolic β subunits such as β2b and β3, as well as the palmitoylation-negative mutant β2a(C3,4S), reduced the voltage dependence of M1 muscarinic inhibition of CaV2.2 channels, whereas it increased inhibition mediated by PIP2 depletion. Together, our results indicate that, with membrane-localized CaV β subunits, CaV2.2 channels are subject to Gβγ-mediated voltage-dependent inhibition, whereas cytosol-localized β subunits confer more effective PIP2-mediated voltage-independent regulation. Thus, the voltage dependence of
DEFF Research Database (Denmark)
Gloriam, David Erik Immanuel; Foord, Steven M; Blaney, Frank E
2009-01-01
Recent advances in structural biology for G-protein-coupled receptors (GPCRs) have provided new opportunities to improve the definition of the transmembrane binding pocket. Here a reference set of 44 residue positions accessible for ligand binding was defined through detailed analysis of all curr...
Augspurger, Joseph D.; Dykstra, Clifford E.
1993-08-01
Molecular Sternheimer shielding constants, γ, the proportionality constants relating the electric field gradient at a quadrupolar nucleus to an external electric field gradient are usually introduced phenomenologically. In this report, we take a comprehensive view of the sensitivity of the electric field gradient at a nucleus to arbitrary external electrical potentials and we show how the response can be obtained from analytically determined properties via derivative Hartree-Fock theory. From application of this ab initio technique, values have been obtained for the first and second order changes in nuclear quadrupole coupling with respect to external fields and field gradients, as well as nearby ideal multipole moments, for HCN and HCl. These values have been used to evaluate the change in the nuclear quadrupole coupling for several weakly bound complexes and to provide a nonempirical approach to relative effects on Sternheimer shielding. In weak molecular complexes, the effect of uniform fields can be as sizable as the effect of external field gradients in the overall change in nuclear quadrupole coupling, and so the underlying issue of convergence of multipolar expansions is considered over a range of geometries. This is important for structural interpretations of both nuclear magnetic resonance (NMR) and microwave data, and a simple formula, representing a practical point of truncation, is presented for quadrupole coupling analysis.
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...... of THIP-treated cultures. This suggests that primarily low affinity GABAA-receptors are closely associated with Ca2+ channels and this may be important for the ability of these receptors to mediate an inhibitory action on transmitter release even under extreme depolarizing conditions....
Direct calculation formula for normal depth of U-shaped channel%U形渠道正常水深的直接水力计算公式
Institute of Scientific and Technical Information of China (English)
张新燕; 吕宏兴※; 朱德兰
2013-01-01
针对水力性能优良的U形渠道，依据明渠均匀流基本原理，以过水断面水深恰好等于U形底弧弓高时断面过流量作为分界流量Qb，引入断面特征参数和无量纲相对正常水深，采用麦考特优化法，以离差平方和最小为目标，利用SAS软件编程，通过最优化拟合建立了U形渠道正常水深直接水力计算公式。通过误差分析表明，所建公式在渠道过流量Q小于分界流量Qb时，计算相对误差绝对值均小于0.44%；渠道过流量Q大于分界流量Qb时，计算相对误差绝对值均不超过1%，可见公式具有较高的精度，且物理概念清晰、计算方便快捷；该公式不仅可用于解决宽浅式渠道正常水深水力计算，也适用于窄深式渠道正常水深的水力计算，具有较强的通用性，可为渠道工程设计和运行管理提供理论依据和有益参考。% The normal depth is an important hydraulic element for channel design, operation and management. U-shaped channel has excellent hydraulic performance and strong ability of anti-frost heave, while the normal depth in the governing equations of the current common methods is implicit and have no analytical solutions. We introduced cross section characteristic parameter and dimensionless relative normal depth and took the actual flow rate in channel as the transitional flow rate when the flow depth is exactly equal to the bottom arc height. The direct calculation formula for the normal depth in U-shaped channel was presented by Marquardt method based on the NLIN procedure using SAS software. Marquardt method was used to assess whether the fitting formula reaches the best fitting result by using the iterative program to calculate the residual sum of squares. Fitting formula is the best one when the minimum residual sum of squares exists, having the characteristics of well adaptable to formula, low requirement to iterative initial value and easy to convergence
GIS-based channel flow and sediment transport simulation using CCHE1D coupled with AnnAGNPS
CCHE1D (Center for Computational Hydroscience and Engineering 1-Dimensional model) simulates unsteady free-surface flows with nonequilibrium, nonuniform sediment transport in dendritic channel networks. Since early 1990’s, the model and its software packages have been developed and continuously main...
Institute of Scientific and Technical Information of China (English)
LI Yan-feng; ZHUO Ye-hong; BI Wei-na; BAI Yu-jing; LI Yan-na; WANG Zhi-jian
2008-01-01
Background The cell layer of the ciliary epithelium is responsible for aqueous humor secretion and maintenance.Ion channels play an important role in these processes.The main aim of this study was to determine whether the well-characterized members of the Kvl family (Kv1.3) contribute to the Kv currents in ciliary epithelium.Methods New Zealand White rabbits were maintained in a 12 hours light/dark cycle.Ciliary epithelium samples were isolated from the rabbits.We used Western blotting and immunocytochemistry to identify the expression and location of a voltage-gated potassium channel Kvl.3 in ciliary body epithelium.Membrane potential change after adding of Kv1.3 inhibitor margatoxin (MgTX) was observed with a fluorescence method.Results Western blotting and immunocytochemical studies showed that the Kv1.3 protein expressed in pigment ciliary epithelium and nonpigment ciliary epithelium,however it seemed to express more in the apical membrane of the nonpigmented epithelial cells.One nmol/L margatoxin,a specific inhibitor of Kv1.3 channels caused depolarization of the cultured nonpigmented epithelium (NPE) membrane potential.The cytosotic calcium increased after NPE cell depolarization,this increase of cytosolic calcium was partially blocked by 12.5 μmol/L dantrolene and 10 μmol/L nifedipine.These observations suggest that Kv1.3 channels modulate ciliary epithelium potential and effect calcium dependent mechanisms.Conclusion Kv1.3 channels contribute to K+ efflux at the membrane of rabbit ciliary epithelium.
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...... messenger systems G(s) and G(i) have constituted one of the most widely used basis for pharmacological in vitro assays for assessing functional receptor effects. Such assays are based on Radio Immuno Assay (RIA) analysis to measure the cellular cAMP concentration as readout of receptor activation....... It appears, however, to be a common practice to omit the use of cAMP standard curves to transform the measured signals (cpm or cps) into cAMP concentrations on which estimations of potencies (EC(50) values) and efficacies (E(MAX) values) in G(s) and G(i) coupled receptor stimulation are based. Such practice...
Fathi Azarkhavarani, M. E.; Hosseini Abardeh, R.; Rahmani, M.
2015-12-01
In this study a new approach for radiation heat flux calculations by coupling the discrete ordinates method with the Leckner global model is introduced. The aim is to analyze the radiative heat transfer problem within a three-dimensional enclosure filled with non-gray gas mixture of H2O and CO2 . A computer code developed by this approach is applied to radiative calculations in three groups of well-known test cases published previously; considering homogeneous and inhomogeneous isothermal and non-isothermal participating media. All results are compared with well-known calculations based on statistical narrow band model. Also a new series of predictions for a medium with non-black walls and various mixture of H2O and CO2 is performed to demonstrate the applicability of the Leckner model. The effect of different compositions of H2O and CO2 on the radiative transfer within modern combustors is also examined. Based on the results obtained, it is believed that the discrete ordinates method coupled with the Leckner global model despite of its inherent simplicity and low computational cost is sufficiently accurate. For its convenient use, this method is suitable for a wide range of engineering calculations of participating media as well as for its link to previously written computational fluid dynamics codes.
Godtliebsen, Ian H; Christiansen, Ove
2015-10-07
It is demonstrated how vibrational IR and Raman spectra can be calculated from damped response functions using anharmonic vibrational wave function calculations, without determining the potentially very many eigenstates of the system. We present an implementation for vibrational configuration interaction and vibrational coupled cluster, and describe how the complex equations can be solved using iterative techniques employing only real trial vectors and real matrix-vector transformations. Using this algorithm, arbitrary frequency intervals can be scanned independent of the number of excited states. Sample calculations are presented for the IR-spectrum of water, Raman spectra of pyridine and a pyridine-silver complex, as well as for the infra-red spectrum of oxazole, and vibrational corrections to the polarizability of formaldehyde.
Strickland, E H; Mercola, D
1976-08-24
The tyrosyl circular dichroism (CD) has been calculated using the conformation of pig insulin observed in rhombohedral crystals containing 2 zinc atoms per hexamer. These calculations predict that the tyrosyl CD at 275 nm will be enhanced disproportionally as monomers interact to form dimers and as dimers interact to form hexamers. This enhanced tyrosyl CD (delta epsilon per 5800 molecular weight) results from new coupling interactions generated in the regions of contact between monomers and between dimers. These calculations illustrate that a large CD enhancement may accompany aggregation even in the absence of a conformation change in eith monomer. The tyrosyl CD intensities calculated for monomers, dimers, and hexamers of 2-zinc pig insulin are compatible with the experimentally observed CD spectra which are enhanced about fourfold in the hexamer compared with the monomer. Zinc ions and other metals do not contribute directly to the tyrosyl CD but only influence the optical properties by promoting the hexameric state. The relation of the integrity of the molecule to dimer formation and the biological activity of the molecules are discussed. The largest calculated contributions to tryosyl CD arise from interactions with far-ultraviolet transitions of neighboring aromatic groups. In the hexamer, about half of the tyrosyl CD intensity is calculated to arise from Tyr-A14.
Bin Abdul Rahim, Hazli Rafis; Bin Lokman, Muhammad Quisar; Harun, Sulaiman Wadi; Hornyak, Gabor Louis; Sterckx, Karel; Mohammed, Waleed Soliman; Dutta, Joydeep
2016-07-01
The width of spiral-patterned zinc oxide (ZnO) nanorod coatings on plastic optical fiber (POF) was optimized theoretically for light-side coupling and found to be 5 mm. Structured ZnO nanorods were grown on large core POFs for the purpose of alcohol vapor sensing. The aim of the spiral patterns was to enhance signal transmission by reduction of the effective ZnO growth area, thereby minimizing light leakage due to backscattering. The sensing mechanism utilized changes in the output signal due to adsorption of methanol, ethanol, and isopropanol vapors. Three spectral bands consisting of red (620 to 750 nm), green (495 to 570 nm), and blue (450 to 495 nm) were applied in measurements. The range of relative intensity modulation (RIM) was determined to be for concentrations between 25 to 300 ppm. Methanol presented the strongest response compared to ethanol and isopropanol in all three spectral channels. With regard to alcohol detection RIM by spectral band, the green channel demonstrated the highest RIM values followed by the blue and red channels, respectively.
Dayou, Fabrice; Hernández, Marta I; Campos-Martínez, José; Hernández-Lamoneda, Ramón
2007-05-21
The dynamics of collisional deactivation of O(2)(X (3)Sigma(g) (-),v=20-32) by O(2)(X (3)Sigma(g) (-),v(')=0) is investigated in detail by means of quantum-mechanical calculations. The theoretical approach involves ab initio potential energy surfaces correlating to the X (3)Sigma(g) (-), a (1)Delta(g), and b (1)Sigma(g) (+) states of O(2) and their corresponding spin-orbit couplings [F. Dayou, M. I. Hernandez, J. Campos-Martinez, and R. Hernandez-Lamoneda, J. Chem. Phys. 123, 074311 (2005)]. Accurate Rydberg-Klein-Rees potentials are included in order to improve the description of the vibrational structure of the fragments. The calculated Boltzmann-averaged depletion probabilities display a dependence with v in good agreement with experimental measurements. The onset of the vibrational-to-electronic (V-E) depletion mechanism is noticeable for v>/=26, and it is due to energy transfer to both a (1)Delta(g) and b (1)Sigma(g) (+) states of the diatom. For O(2)(X (3)Sigma(g) (-),v=28), a further and sharp increase in the removal probabilities is caused by a near degeneracy with the O(2)(b (1)Sigma(g) (+),v=19) vibrational state. Analysis of the temperature dependence of the Boltzmann-averaged probabilities indicates a transition from the vibrational-to-translational to the V-E energy transfer regime, which can be traced back to the behavior of the inelastic probabilities as functions of kinetic energy. Furthermore, branching ratios for outcomes through the three different electronic states show a strong propensity towards populating a unique vibrational level within each electronic state. These results provide supported evidence that spin-orbit couplings account for a large portion of the "dark channel" reported in total depletion measurements. New insight for further experimental and theoretical investigations is also given.
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.